MiMeDB: Showing metabocard for Heterobactin A (MMDBc0004201)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 22:17:37 UTC

Update Date

2025-10-07 16:04:50 UTC

Metabolite ID

MMDBc0004201

Metabolite Identification

Common Name

Heterobactin A

Description

Heterobactin A is a siderophore, a class of metabolites that play a crucial role in iron chelation and transport in microbial systems. This compound, characterized by its unique structure, features a peptide bond linking the guanidine group of an arginine residue to a 2,3-dihydroxybenzoate moiety, as elucidated through MS(n) analysis and NMR spectroscopy (PMID:24274668 ). Heterobactin A is known to form 1:1 ligand/metal complexes, which is critical for its function in iron acquisition (PMID:22539866 ). Variants of heterobactin A, such as heterobactin S1 and S2, exhibit sulfonation modifications on the aromatic rings, indicating the potential for structural diversity within this chemical class (PMID:24274668 ). Notably, heterobactin A is selectively recognized by the catecholate receptor Cir in E. coli, contrasting with heterobactin B, which is taken up by both E. coli and A. (PMID:11508844 ). The presence of heterobactin A alongside heterobactin B in various biological samples underscores its significance in microbial ecology and iron metabolism (PMID:33511442 ).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152100172D          

 46 48  0  0  1  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 19 10  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 21 18  1  0  0  0  0
 22 15  2  0  0  0  0
 22 19  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 28 27  2  0  0  0  0
 29 11  1  0  0  0  0
 29 27  1  0  0  0  0
 30 13  1  4  0  0  0
 30 25  2  0  0  0  0
 17 31  1  1  0  0  0
 31 20  2  0  0  0  0
 16 32  1  1  0  0  0
 32 23  2  0  0  0  0
 33 24  2  0  0  0  0
 33 27  1  4  0  0  0
 34 12  1  0  0  0  0
 34 26  1  0  0  0  0
 35 18  1  0  0  0  0
 36 19  1  0  0  0  0
 20 37  1  4  0  0  0
 38 21  1  0  0  0  0
 39 22  1  0  0  0  0
 23 40  1  4  0  0  0
 41 24  1  0  0  0  0
 42 25  1  0  0  0  0
 43 26  2  0  0  0  0
 44 34  1  0  0  0  0
 16 45  1  1  0  0  0
 17 46  1  6  0  0  0
M  END


  Mrv1652305152100172D          

 46 48  0  0  1  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 19 10  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 21 18  1  0  0  0  0
 22 15  2  0  0  0  0
 22 19  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 28 27  2  0  0  0  0
 29 11  1  0  0  0  0
 29 27  1  0  0  0  0
 30 13  1  4  0  0  0
 30 25  2  0  0  0  0
 17 31  1  1  0  0  0
 31 20  2  0  0  0  0
 16 32  1  1  0  0  0
 32 23  2  0  0  0  0
 33 24  2  0  0  0  0
 33 27  1  4  0  0  0
 34 12  1  0  0  0  0
 34 26  1  0  0  0  0
 35 18  1  0  0  0  0
 36 19  1  0  0  0  0
 20 37  1  4  0  0  0
 38 21  1  0  0  0  0
 39 22  1  0  0  0  0
 23 40  1  4  0  0  0
 41 24  1  0  0  0  0
 42 25  1  0  0  0  0
 43 26  2  0  0  0  0
 44 34  1  0  0  0  0
 16 45  1  1  0  0  0
 17 46  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0004201

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](CCCNC(=N)N=C(O)C1=C(O)C(O)=CC=C1)(N=C(O)C1=C(O)C(O)=CC=C1)C(O)=NCC(O)=N[C@@]1([H])CCCN(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N7O10/c28-27(33-24(41)15-6-2-10-19(36)22(15)39)29-11-3-7-16(32-23(40)14-5-1-9-18(35)21(14)38)25(42)30-13-20(37)31-17-8-4-12-34(44)26(17)43/h1-2,5-6,9-10,16-17,35-36,38-39,44H,3-4,7-8,11-13H2,(H,30,42)(H,31,37)(H,32,40)(H3,28,29,33,41)/t16-,17+/m1/s1

> <INCHI_KEY>
SDUJQEWEVFATFH-SJORKVTESA-N

> <FORMULA>
C27H33N7O10

> <MOLECULAR_WEIGHT>
615.6

> <EXACT_MASS>
615.228890291

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
60.33896787327437

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-5-[({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}methanimidoyl)amino]-N-({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}methyl)pentanimidic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.0211565682128516

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.3244174296160174

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4457817642767514

> <JCHEM_PKA_STRONGEST_BASIC>
15.000003614654057

> <JCHEM_POLAR_SURFACE_AREA>
287.7

> <JCHEM_REFRACTIVITY>
165.53890000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-5-[({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}methanimidoyl)amino]-N-({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}methyl)pentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.006   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.006   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      17.338  -2.310   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      16.004   0.000   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       8.002   0.000   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      10.669   1.540   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      18.672   0.000   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      25.340  -0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      22.673  -2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      20.005  -2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   45  H   UNK     0      10.669  -1.540   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
CONECT    1    5    9                                                       
CONECT    2    6   10                                                       
CONECT    3    7   11                                                       
CONECT    4    8   12                                                       
CONECT    5    1   14                                                       
CONECT    6    2   15                                                       
CONECT    7    3   16                                                       
CONECT    8    4   17                                                       
CONECT    9    1   18                                                       
CONECT   10    2   19                                                       
CONECT   11    3   29                                                       
CONECT   12    4   34                                                       
CONECT   13   20   30                                                       
CONECT   14    5   21   23                                                  
CONECT   15    6   22   24                                                  
CONECT   16    7   25   32   45                                             
CONECT   17    8   26   31   46                                             
CONECT   18    9   21   35                                                  
CONECT   19   10   22   36                                                  
CONECT   20   13   31   37                                                  
CONECT   21   14   18   38                                                  
CONECT   22   15   19   39                                                  
CONECT   23   14   32   40                                                  
CONECT   24   15   33   41                                                  
CONECT   25   16   30   42                                                  
CONECT   26   17   34   43                                                  
CONECT   27   28   29   33                                                  
CONECT   28   27                                                            
CONECT   29   11   27                                                       
CONECT   30   13   25                                                       
CONECT   31   17   20                                                       
CONECT   32   16   23                                                       
CONECT   33   24   27                                                       
CONECT   34   12   26   44                                                  
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   20                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40   23                                                            
CONECT   41   24                                                            
CONECT   42   25                                                            
CONECT   43   26                                                            
CONECT   44   34                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

Synonyms

Value	Source
(2R)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-5-[({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}methanimidoyl)amino]-N-({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}methyl)pentanimidate	Generator

Molecular Formula

C₂₇H₃₃N₇O₁₀

Average Mass

615.6

Monoisotopic Mass

615.228890291

IUPAC Name

(2R)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-5-[({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}methanimidoyl)amino]-N-({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}methyl)pentanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@](CCCNC(=N)N=C(O)C1=C(O)C(O)=CC=C1)(N=C(O)C1=C(O)C(O)=CC=C1)C(O)=NCC(O)=N[C@@]1([H])CCCN(O)C1=O

InChI Identifier

InChI=1S/C27H33N7O10/c28-27(33-24(41)15-6-2-10-19(36)22(15)39)29-11-3-7-16(32-23(40)14-5-1-9-18(35)21(14)38)25(42)30-13-20(37)31-17-8-4-12-34(44)26(17)43/h1-2,5-6,9-10,16-17,35-36,38-39,44H,3-4,7-8,11-13H2,(H,30,42)(H,31,37)(H,32,40)(H3,28,29,33,41)/t16-,17+/m1/s1

InChI Key

SDUJQEWEVFATFH-SJORKVTESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Arginine or derivatives
Hippuric acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Salicylamide
Salicylic acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
Catechol
Acylguanidine
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Delta-lactam
Phenol
Piperidinone
Benzenoid
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Piperidine
Vinylogous acid
Secondary carboxylic acid amide
Lactam
Hydroxamic acid
Carboxamide group
Guanidine
Organoheterocyclic compound
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Azacycle
Organic 1,3-dipolar compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.08 g/L	ALOGPS
logP	1.02	ALOGPS
logP	1.02	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	1.45	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	287.7 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	165.54 m³·mol⁻¹	ChemAxon
Polarizability	60.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	177.3
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	156.9
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	459.2
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	532.6
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	399.3
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	164.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1628.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	181.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	260.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	143.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	166.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	138.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	115.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	238.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	320.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	100.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	331.3
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1248.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	774.6

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Heterobactin A_TMS_1	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1514.6
Gas Chromatography	Heterobactin A_TMS_2	C[Si](C)(C)OC1=C(O)C=CC=C1C(O)=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	883.076
Gas Chromatography	Heterobactin A_TMS_3	C[Si](C)(C)OC1=CC=CC(C(O)=NC(=N)NCCC[C@@H](N=C(O)C2=CC=CC(O)=C2O)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O	standard non polar	2025-10-23	1726.85
Gas Chromatography	Heterobactin A_TMS_4	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	420.74
Gas Chromatography	Heterobactin A_TMS_5	C[Si](C)(C)OC1=C(O)C=CC=C1C(O)=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	1490.56
Gas Chromatography	Heterobactin A_TMS_6	C[Si](C)(C)OC1=CC=CC(C(O)=N[C@H](CCCNC(=N)N=C(O)C2=CC=CC(O)=C2O)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O	standard non polar	2025-10-23	2275.14
Gas Chromatography	Heterobactin A_TMS_7	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1755.53
Gas Chromatography	Heterobactin A_TMS_8	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	1646.45
Gas Chromatography	Heterobactin A_TMS_9	C[Si](C)(C)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C(=N)N=C(O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1841.21
Gas Chromatography	Heterobactin A_TMS_10	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	1583.63
Gas Chromatography	Heterobactin A_TMS_11	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1842.58
Gas Chromatography	Heterobactin A_TMS_12	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1394.45
Gas Chromatography	Heterobactin A_TMS_13	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	2787.67
Gas Chromatography	Heterobactin A_TMS_14	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1977.03
Gas Chromatography	Heterobactin A_TMS_15	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	2050.15
Gas Chromatography	Heterobactin A_TMS_16	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-23	1437.44
Gas Chromatography	Heterobactin A_TMS_17	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	695.267
Gas Chromatography	Heterobactin A_TMS_18	C[Si](C)(C)N=C(N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	2455.34
Gas Chromatography	Heterobactin A_TMS_19	C[Si](C)(C)OC(=NC(=N)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	2359.61
Gas Chromatography	Heterobactin A_TMS_20	C[Si](C)(C)OC1=CC=CC(C(O)=NC(=N)NCCC[C@@H](N=C(O)C2=CC=CC(O)=C2O)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	1109.72
Gas Chromatography	Heterobactin A_TMS_21	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1851.82
Gas Chromatography	Heterobactin A_TMS_22	C[Si](C)(C)OC1=CC=CC(C(O)=N[C@H](CCCNC(=N)N=C(O)C2=CC=CC(O)=C2O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O	standard non polar	2025-10-23	1514.78
Gas Chromatography	Heterobactin A_TMS_23	C[Si](C)(C)OC1=C(O)C=CC=C1C(O)=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	869.657
Gas Chromatography	Heterobactin A_TMS_24	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1218.36
Gas Chromatography	Heterobactin A_TMS_25	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	1628.76
Gas Chromatography	Heterobactin A_TMS_26	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	1545.37
Gas Chromatography	Heterobactin A_TMS_27	C[Si](C)(C)OC1=C(O)C=CC=C1C(O)=NC(=N)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C	standard non polar	2025-10-23	2287.38
Gas Chromatography	Heterobactin A_TMS_28	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1705.57
Gas Chromatography	Heterobactin A_TMS_29	C[Si](C)(C)OC1=CC=CC(C(O)=NC(=N)NCCC[C@@H](N=C(O)C2=CC=CC(O[Si](C)(C)C)=C2O)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O	standard non polar	2025-10-23	1822.15
Gas Chromatography	Heterobactin A_TMS_30	C[Si](C)(C)OC1=CC=CC(C(O)=NC(=N)NCCC[C@@H](N=C(O)C2=CC=CC(O)=C2O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O	standard non polar	2025-10-23	205.73
Gas Chromatography	Heterobactin A_TMS_31	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	2540.42
Gas Chromatography	Heterobactin A_TMS_32	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	2061.45
Gas Chromatography	Heterobactin A_TMS_33	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	1898.77
Gas Chromatography	Heterobactin A_TMS_34	C[Si](C)(C)OC1=CC=CC(C(O)=NC(=N)N(CCC[C@@H](N=C(O)C2=CC=CC(O)=C2O)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)[Si](C)(C)C)=C1O	standard non polar	2025-10-23	1343.39
Gas Chromatography	Heterobactin A_TMS_35	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	964.922
Gas Chromatography	Heterobactin A_TMS_36	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	1704.36
Gas Chromatography	Heterobactin A_TMS_37	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-23	2534.66
Gas Chromatography	Heterobactin A_TMS_38	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	3133.04
Gas Chromatography	Heterobactin A_TMS_39	C[Si](C)(C)OC(=N[C@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	874.539
Gas Chromatography	Heterobactin A_TMS_40	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	2580.37
Gas Chromatography	Heterobactin A_TMS_41	C[Si](C)(C)OC1=CC=CC(C(O)=N[C@H](CCCNC(=N)N=C(O)C2=CC=CC(O)=C2O)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	1697.93
Gas Chromatography	Heterobactin A_TMS_42	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	730.343
Gas Chromatography	Heterobactin A_TMS_43	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	738.697
Gas Chromatography	Heterobactin A_TMS_44	C[Si](C)(C)OC1=C(O)C=CC=C1C(O)=N[C@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	1835.48
Gas Chromatography	Heterobactin A_TMS_45	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	2225.53
Gas Chromatography	Heterobactin A_TMS_46	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-23	1267.91
Gas Chromatography	Heterobactin A_TMS_47	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	2184.77
Gas Chromatography	Heterobactin A_TMS_48	C[Si](C)(C)OC1=CC=CC(C(O)=N[C@H](CCCN(C(=N)N=C(O)C2=CC=CC(O)=C2O)[Si](C)(C)C)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O	standard non polar	2025-10-23	1266.77
Gas Chromatography	Heterobactin A_TMS_49	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	1207.04
Gas Chromatography	Heterobactin A_TMS_50	C[Si](C)(C)OC(CN=C(O[Si](C)(C)C)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	2588.62
Gas Chromatography	Heterobactin A_TMS_51	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	2482.69
Gas Chromatography	Heterobactin A_TMS_52	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard non polar	2025-10-23	1963.06
Gas Chromatography	Heterobactin A_TMS_53	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	1941.56
Gas Chromatography	Heterobactin A_TMS_54	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard non polar	2025-10-23	2625.54
Gas Chromatography	Heterobactin A_TMS_55	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C	standard non polar	2025-10-23	2746.52
Gas Chromatography	Heterobactin A_TMS_56	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1228.63
Gas Chromatography	Heterobactin A_TMS_57	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	2750.24
Gas Chromatography	Heterobactin A_TMS_58	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	2459.03
Gas Chromatography	Heterobactin A_TMS_59	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	2953.07
Gas Chromatography	Heterobactin A_TMS_60	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1751.65
Gas Chromatography	Heterobactin A_TMS_61	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	225.297
Gas Chromatography	Heterobactin A_TMS_62	C[Si](C)(C)N=C(N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	2204.0
Gas Chromatography	Heterobactin A_TMS_63	C[Si](C)(C)OC(=NC(=N)N(CCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1721.62
Gas Chromatography	Heterobactin A_TMS_64	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	613.759
Gas Chromatography	Heterobactin A_TMS_65	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	827.971
Gas Chromatography	Heterobactin A_TMS_66	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	2218.81
Gas Chromatography	Heterobactin A_TMS_67	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-23	1552.96
Gas Chromatography	Heterobactin A_TMS_68	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	2780.73
Gas Chromatography	Heterobactin A_TMS_69	C[Si](C)(C)N=C(N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	1852.77
Gas Chromatography	Heterobactin A_TMS_70	C[Si](C)(C)OC(=NC(=N)N(CCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	2426.86
Gas Chromatography	Heterobactin A_TMS_71	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	605.51
Gas Chromatography	Heterobactin A_TMS_72	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	1252.89
Gas Chromatography	Heterobactin A_TMS_73	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-23	557.236
Gas Chromatography	Heterobactin A_TMS_74	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	1092.52
Gas Chromatography	Heterobactin A_TMS_75	C[Si](C)(C)N=C(N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	2088.39
Gas Chromatography	Heterobactin A_TMS_76	C[Si](C)(C)OC(=NC(=N)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1106.69
Gas Chromatography	Heterobactin A_TMS_77	C[Si](C)(C)OC(CN=C(O[Si](C)(C)C)[C@@H](CCCNC(=N)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	2211.22
Gas Chromatography	Heterobactin A_TMS_78	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-23	1753.24
Gas Chromatography	Heterobactin A_TMS_79	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)C1=CC=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	2653.02
Gas Chromatography	Heterobactin A_TMS_80	C[Si](C)(C)N=C(N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard non polar	2025-10-23	2096.41
Gas Chromatography	Heterobactin A_TMS_81	C[Si](C)(C)OC(=NC(=N)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)[Si](C)(C)C)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1234.7
Gas Chromatography	Heterobactin A_TMS_82	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	1447.69
Gas Chromatography	Heterobactin A_TMS_83	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	2742.73
Gas Chromatography	Heterobactin A_TMS_84	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCN(C(=N)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	3058.71
Gas Chromatography	Heterobactin A_TMS_85	C[Si](C)(C)N=C(N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard non polar	2025-10-23	2039.58
Gas Chromatography	Heterobactin A_TMS_86	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-23	3235.75
Gas Chromatography	Heterobactin A_TMS_87	C[Si](C)(C)N=C(N=C(O[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	1705.98
Gas Chromatography	Heterobactin A_TMS_88	C[Si](C)(C)OC(=NC(=N)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-23	1685.31
Gas Chromatography	Heterobactin A_TMS_89	C[Si](C)(C)N=C(N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O[Si](C)(C)C)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	1913.75
Gas Chromatography	Heterobactin A_TMS_90	C[Si](C)(C)OC(=NC(=N)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C)C1=CC=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	2580.2
Gas Chromatography	Heterobactin A_TMS_91	C[Si](C)(C)N=C(N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C	standard non polar	2025-10-23	2591.43
Gas Chromatography	Heterobactin A_TMS_92	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1754.38
Gas Chromatography	Heterobactin A_TMS_93	C[Si](C)(C)OC1=CC=CC(C(O)=N[C@H](CCCNC(=N)N=C(O)C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O	standard non polar	2025-10-23	2657.08
Gas Chromatography	Heterobactin A_TMS_94	C[Si](C)(C)OC1=CC=CC(C(O)=NC(=N)NCCC[C@@H](N=C(O)C2=CC=CC(O)=C2O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	3210.71
Gas Chromatography	Heterobactin A_TMS_95	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1719.19
Gas Chromatography	Heterobactin A_TMS_96	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	3142.76
Gas Chromatography	Heterobactin A_TMS_97	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	1955.42
Gas Chromatography	Heterobactin A_TMS_98	C[Si](C)(C)OC1=CC=CC(C(O)=NC(=N)N(CCC[C@@H](N=C(O)C2=CC=CC(O)=C2O)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-23	1792.28
Gas Chromatography	Heterobactin A_TMS_99	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	2461.64
Gas Chromatography	Heterobactin A_TMS_100	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	995.084
Gas Chromatography	Heterobactin A_TMS_101	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-23	2002.12
Gas Chromatography	Heterobactin A_TMS_102	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	2706.87
Gas Chromatography	Heterobactin A_TMS_103	C[Si](C)(C)OC(=N[C@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1708.68
Gas Chromatography	Heterobactin A_TMS_104	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)NCCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	1977.03
Gas Chromatography	Heterobactin A_TMS_105	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-23	1803.5
Gas Chromatography	Heterobactin A_TMS_106	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	2576.82
Gas Chromatography	Heterobactin A_TMS_107	C[Si](C)(C)OC1=CC=CC(C(O)=N[C@H](CCCNC(=N)N=C(O)C2=CC=CC(O)=C2O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	1978.19
Gas Chromatography	Heterobactin A_TMS_108	C[Si](C)(C)OC1=CC=CC(C(O)=N[C@H](CCCN(C(=N)N=C(O)C2=CC=CC(O)=C2O[Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O	standard non polar	2025-10-23	1274.64
Gas Chromatography	Heterobactin A_TMS_109	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)NCCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	-44.3214
Gas Chromatography	Heterobactin A_TMS_110	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	3131.33
Gas Chromatography	Heterobactin A_TMS_111	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	2652.3
Gas Chromatography	Heterobactin A_TMS_112	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	1152.72
Gas Chromatography	Heterobactin A_TMS_113	C[Si](C)(C)OC1=C(O)C=CC=C1C(O)=NC(=N)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C	standard non polar	2025-10-23	2069.03
Gas Chromatography	Heterobactin A_TMS_114	C[Si](C)(C)OC(CN=C(O[Si](C)(C)C)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	3690.31
Gas Chromatography	Heterobactin A_TMS_115	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1490.78
Gas Chromatography	Heterobactin A_TMS_116	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard non polar	2025-10-23	7.93945
Gas Chromatography	Heterobactin A_TMS_117	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	468.432
Gas Chromatography	Heterobactin A_TMS_118	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard non polar	2025-10-23	867.63
Gas Chromatography	Heterobactin A_TMS_119	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C	standard non polar	2025-10-23	2377.31
Gas Chromatography	Heterobactin A_TMS_120	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	2895.56
Gas Chromatography	Heterobactin A_TMS_121	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	1744.76
Gas Chromatography	Heterobactin A_TMS_122	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-23	2594.37
Gas Chromatography	Heterobactin A_TMS_123	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	2187.09
Gas Chromatography	Heterobactin A_TMS_124	C[Si](C)(C)OC(=N[C@H](CCCN(C(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	2215.37
Gas Chromatography	Heterobactin A_TMS_125	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)NCCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	1044.24
Gas Chromatography	Heterobactin A_TMS_126	C[Si](C)(C)OC1=CC=CC(C(O)=NC(=N)NCCC[C@@H](N=C(O)C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O	standard non polar	2025-10-23	2306.81
Gas Chromatography	Heterobactin A_TMS_127	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-23	1726.0
Gas Chromatography	Heterobactin A_TMS_128	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	489.125
Gas Chromatography	Heterobactin A_TMS_129	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	2469.36
Gas Chromatography	Heterobactin A_TMS_130	C[Si](C)(C)OC1=CC=CC(C(O)=NC(=N)N(CCC[C@@H](N=C(O)C2=CC=CC(O[Si](C)(C)C)=C2O)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)[Si](C)(C)C)=C1O	standard non polar	2025-10-23	2857.89
Gas Chromatography	Heterobactin A_TMS_131	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	1726.78
Gas Chromatography	Heterobactin A_TMS_132	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	3617.71
Gas Chromatography	Heterobactin A_TMS_133	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	2304.44
Gas Chromatography	Heterobactin A_TMS_134	C[Si](C)(C)OC1=CC=CC(C(O)=NC(=N)N(CCC[C@@H](N=C(O)C2=CC=CC(O)=C2O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)[Si](C)(C)C)=C1O	standard non polar	2025-10-23	2593.86
Gas Chromatography	Heterobactin A_TMS_135	C[Si](C)(C)OC(CN=C(O[Si](C)(C)C)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	1889.17
Gas Chromatography	Heterobactin A_TMS_136	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCN(C(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	2814.66
Gas Chromatography	Heterobactin A_TMS_137	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard non polar	2025-10-23	3102.64
Gas Chromatography	Heterobactin A_TMS_138	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCN(C(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	2131.59
Gas Chromatography	Heterobactin A_TMS_139	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard non polar	2025-10-23	964.302
Gas Chromatography	Heterobactin A_TMS_140	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C	standard non polar	2025-10-23	2762.07
Gas Chromatography	Heterobactin A_TMS_141	C[Si](C)(C)OC(CN=C(O[Si](C)(C)C)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	2629.87
Gas Chromatography	Heterobactin A_TMS_142	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-23	2795.8
Gas Chromatography	Heterobactin A_TMS_143	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)C1=CC=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	2620.51
Gas Chromatography	Heterobactin A_TMS_144	C[Si](C)(C)OC(=N[C@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	2651.61
Gas Chromatography	Heterobactin A_TMS_145	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard non polar	2025-10-23	2488.08
Gas Chromatography	Heterobactin A_TMS_146	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	1868.22
Gas Chromatography	Heterobactin A_TMS_147	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O[Si](C)(C)C)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	525.257
Gas Chromatography	Heterobactin A_TMS_148	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	3095.38
Gas Chromatography	Heterobactin A_TMS_149	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(O)=NCC(=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard non polar	2025-10-23	133.617
Gas Chromatography	Heterobactin A_TMS_150	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-23	2527.97
Gas Chromatography	Heterobactin A_TMS_151	C[Si](C)(C)OC(=N[C@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-23	1511.04
Gas Chromatography	Heterobactin A_TMS_152	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	1171.49
Gas Chromatography	Heterobactin A_TMS_153	C[Si](C)(C)OC(=N[C@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	3687.42
Gas Chromatography	Heterobactin A_TMS_154	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	2454.51
Gas Chromatography	Heterobactin A_TMS_155	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)N(CCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C	standard non polar	2025-10-23	1079.7
Gas Chromatography	Heterobactin A_TMS_156	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-23	2239.18
Gas Chromatography	Heterobactin A_TMS_157	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	2224.96
Gas Chromatography	Heterobactin A_TMS_158	C[Si](C)(C)OC1=CC=CC(C(O)=N[C@H](CCCN(C(=N)N=C(O)C2=CC=CC(O)=C2O)[Si](C)(C)C)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	2204.3
Gas Chromatography	Heterobactin A_TMS_159	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	2672.05
Gas Chromatography	Heterobactin A_TMS_160	C[Si](C)(C)OC(CN=C(O[Si](C)(C)C)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	983.395
Gas Chromatography	Heterobactin A_TMS_161	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	2125.72
Gas Chromatography	Heterobactin A_TMS_162	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard non polar	2025-10-23	964.703
Gas Chromatography	Heterobactin A_TMS_163	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	2265.8
Gas Chromatography	Heterobactin A_TMS_164	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard non polar	2025-10-23	1332.93
Gas Chromatography	Heterobactin A_TMS_165	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C	standard non polar	2025-10-23	1130.11
Gas Chromatography	Heterobactin A_TMS_166	C[Si](C)(C)OC(CN=C(O[Si](C)(C)C)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	220.367
Gas Chromatography	Heterobactin A_TMS_167	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-23	1105.83
Gas Chromatography	Heterobactin A_TMS_168	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard non polar	2025-10-23	2064.55
Gas Chromatography	Heterobactin A_TMS_169	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	1340.27
Gas Chromatography	Heterobactin A_TMS_170	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard non polar	2025-10-23	3463.99
Gas Chromatography	Heterobactin A_TMS_171	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)N(CCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C	standard non polar	2025-10-23	1207.99
Gas Chromatography	Heterobactin A_TMS_172	C[Si](C)(C)OC(CN=C(O[Si](C)(C)C)[C@@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard non polar	2025-10-23	3104.26
Gas Chromatography	Heterobactin A_TMS_173	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(=NCC(=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2567.12
Gas Chromatography	Heterobactin A_TMS_174	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2223.56
Gas Chromatography	Heterobactin A_TMS_175	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1803.67
Gas Chromatography	Heterobactin A_TMS_1	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1604.56
Gas Chromatography	Heterobactin A_TMS_2	C[Si](C)(C)OC1=C(O)C=CC=C1C(O)=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	2978.96
Gas Chromatography	Heterobactin A_TMS_3	C[Si](C)(C)OC1=CC=CC(C(O)=NC(=N)NCCC[C@@H](N=C(O)C2=CC=CC(O)=C2O)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O	standard polar	2025-10-23	2288.56
Gas Chromatography	Heterobactin A_TMS_4	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	195.3
Gas Chromatography	Heterobactin A_TMS_5	C[Si](C)(C)OC1=C(O)C=CC=C1C(O)=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	1577.57
Gas Chromatography	Heterobactin A_TMS_6	C[Si](C)(C)OC1=CC=CC(C(O)=N[C@H](CCCNC(=N)N=C(O)C2=CC=CC(O)=C2O)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O	standard polar	2025-10-23	2698.57
Gas Chromatography	Heterobactin A_TMS_7	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	3152.6
Gas Chromatography	Heterobactin A_TMS_8	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	2977.92
Gas Chromatography	Heterobactin A_TMS_9	C[Si](C)(C)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C(=N)N=C(O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1117.84
Gas Chromatography	Heterobactin A_TMS_10	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	2246.46
Gas Chromatography	Heterobactin A_TMS_11	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1641.32
Gas Chromatography	Heterobactin A_TMS_12	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1128.44
Gas Chromatography	Heterobactin A_TMS_13	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1973.15
Gas Chromatography	Heterobactin A_TMS_14	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)C1=CC=CC(O)=C1O	standard polar	2025-10-23	3346.55
Gas Chromatography	Heterobactin A_TMS_15	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	2369.51
Gas Chromatography	Heterobactin A_TMS_16	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-23	3739.38
Gas Chromatography	Heterobactin A_TMS_17	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-23	1158.39
Gas Chromatography	Heterobactin A_TMS_18	C[Si](C)(C)N=C(N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	3566.55
Gas Chromatography	Heterobactin A_TMS_19	C[Si](C)(C)OC(=NC(=N)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1649.71
Gas Chromatography	Heterobactin A_TMS_20	C[Si](C)(C)OC1=CC=CC(C(O)=NC(=N)NCCC[C@@H](N=C(O)C2=CC=CC(O)=C2O)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O[Si](C)(C)C	standard polar	2025-10-23	2088.62
Gas Chromatography	Heterobactin A_TMS_21	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2137.16
Gas Chromatography	Heterobactin A_TMS_22	C[Si](C)(C)OC1=CC=CC(C(O)=N[C@H](CCCNC(=N)N=C(O)C2=CC=CC(O)=C2O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O	standard polar	2025-10-23	1165.24
Gas Chromatography	Heterobactin A_TMS_23	C[Si](C)(C)OC1=C(O)C=CC=C1C(O)=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	2412.29
Gas Chromatography	Heterobactin A_TMS_24	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2508.16
Gas Chromatography	Heterobactin A_TMS_25	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	1036.05
Gas Chromatography	Heterobactin A_TMS_26	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	3101.07
Gas Chromatography	Heterobactin A_TMS_27	C[Si](C)(C)OC1=C(O)C=CC=C1C(O)=NC(=N)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C	standard polar	2025-10-23	2799.75
Gas Chromatography	Heterobactin A_TMS_28	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1724.39
Gas Chromatography	Heterobactin A_TMS_29	C[Si](C)(C)OC1=CC=CC(C(O)=NC(=N)NCCC[C@@H](N=C(O)C2=CC=CC(O[Si](C)(C)C)=C2O)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O	standard polar	2025-10-23	2625.55
Gas Chromatography	Heterobactin A_TMS_30	C[Si](C)(C)OC1=CC=CC(C(O)=NC(=N)NCCC[C@@H](N=C(O)C2=CC=CC(O)=C2O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O	standard polar	2025-10-23	3202.0
Gas Chromatography	Heterobactin A_TMS_31	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1835.63
Gas Chromatography	Heterobactin A_TMS_32	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	2649.03
Gas Chromatography	Heterobactin A_TMS_33	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	2259.93
Gas Chromatography	Heterobactin A_TMS_34	C[Si](C)(C)OC1=CC=CC(C(O)=NC(=N)N(CCC[C@@H](N=C(O)C2=CC=CC(O)=C2O)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)[Si](C)(C)C)=C1O	standard polar	2025-10-23	1015.66
Gas Chromatography	Heterobactin A_TMS_35	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)C1=CC=CC(O)=C1O	standard polar	2025-10-23	3453.49
Gas Chromatography	Heterobactin A_TMS_36	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	992.073
Gas Chromatography	Heterobactin A_TMS_37	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-23	2193.09
Gas Chromatography	Heterobactin A_TMS_38	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-23	1411.51
Gas Chromatography	Heterobactin A_TMS_39	C[Si](C)(C)OC(=N[C@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2182.7
Gas Chromatography	Heterobactin A_TMS_40	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	1470.62
Gas Chromatography	Heterobactin A_TMS_41	C[Si](C)(C)OC1=CC=CC(C(O)=N[C@H](CCCNC(=N)N=C(O)C2=CC=CC(O)=C2O)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O[Si](C)(C)C	standard polar	2025-10-23	2819.81
Gas Chromatography	Heterobactin A_TMS_42	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-23	2407.7
Gas Chromatography	Heterobactin A_TMS_43	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	2714.35
Gas Chromatography	Heterobactin A_TMS_44	C[Si](C)(C)OC1=C(O)C=CC=C1C(O)=N[C@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	231.566
Gas Chromatography	Heterobactin A_TMS_45	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	1842.38
Gas Chromatography	Heterobactin A_TMS_46	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-23	2539.19
Gas Chromatography	Heterobactin A_TMS_47	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	1977.3
Gas Chromatography	Heterobactin A_TMS_48	C[Si](C)(C)OC1=CC=CC(C(O)=N[C@H](CCCN(C(=N)N=C(O)C2=CC=CC(O)=C2O)[Si](C)(C)C)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O	standard polar	2025-10-23	2014.62
Gas Chromatography	Heterobactin A_TMS_49	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	1291.08
Gas Chromatography	Heterobactin A_TMS_50	C[Si](C)(C)OC(CN=C(O[Si](C)(C)C)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	806.918
Gas Chromatography	Heterobactin A_TMS_51	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2261.47
Gas Chromatography	Heterobactin A_TMS_52	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard polar	2025-10-23	2634.07
Gas Chromatography	Heterobactin A_TMS_53	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	2945.97
Gas Chromatography	Heterobactin A_TMS_54	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard polar	2025-10-23	2008.93
Gas Chromatography	Heterobactin A_TMS_55	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C	standard polar	2025-10-23	2366.58
Gas Chromatography	Heterobactin A_TMS_56	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2579.44
Gas Chromatography	Heterobactin A_TMS_57	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2735.81
Gas Chromatography	Heterobactin A_TMS_58	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1018.81
Gas Chromatography	Heterobactin A_TMS_59	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	3288.42
Gas Chromatography	Heterobactin A_TMS_60	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2354.71
Gas Chromatography	Heterobactin A_TMS_61	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	834.163
Gas Chromatography	Heterobactin A_TMS_62	C[Si](C)(C)N=C(N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	3313.57
Gas Chromatography	Heterobactin A_TMS_63	C[Si](C)(C)OC(=NC(=N)N(CCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2262.58
Gas Chromatography	Heterobactin A_TMS_64	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1844.44
Gas Chromatography	Heterobactin A_TMS_65	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2953.95
Gas Chromatography	Heterobactin A_TMS_66	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	2448.83
Gas Chromatography	Heterobactin A_TMS_67	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-23	2427.65
Gas Chromatography	Heterobactin A_TMS_68	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-23	2154.48
Gas Chromatography	Heterobactin A_TMS_69	C[Si](C)(C)N=C(N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	1609.08
Gas Chromatography	Heterobactin A_TMS_70	C[Si](C)(C)OC(=NC(=N)N(CCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C)C1=CC=CC(O)=C1O	standard polar	2025-10-23	3249.4
Gas Chromatography	Heterobactin A_TMS_71	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2585.43
Gas Chromatography	Heterobactin A_TMS_72	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	2816.46
Gas Chromatography	Heterobactin A_TMS_73	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-23	2014.94
Gas Chromatography	Heterobactin A_TMS_74	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-23	1896.34
Gas Chromatography	Heterobactin A_TMS_75	C[Si](C)(C)N=C(N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	1751.77
Gas Chromatography	Heterobactin A_TMS_76	C[Si](C)(C)OC(=NC(=N)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2611.52
Gas Chromatography	Heterobactin A_TMS_77	C[Si](C)(C)OC(CN=C(O[Si](C)(C)C)[C@@H](CCCNC(=N)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	3699.65
Gas Chromatography	Heterobactin A_TMS_78	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-23	1574.61
Gas Chromatography	Heterobactin A_TMS_79	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)C1=CC=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-23	1423.92
Gas Chromatography	Heterobactin A_TMS_80	C[Si](C)(C)N=C(N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard polar	2025-10-23	2260.01
Gas Chromatography	Heterobactin A_TMS_81	C[Si](C)(C)OC(=NC(=N)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)[Si](C)(C)C)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1563.66
Gas Chromatography	Heterobactin A_TMS_82	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	3271.4
Gas Chromatography	Heterobactin A_TMS_83	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	1838.57
Gas Chromatography	Heterobactin A_TMS_84	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCN(C(=N)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	2789.69
Gas Chromatography	Heterobactin A_TMS_85	C[Si](C)(C)N=C(N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard polar	2025-10-23	2035.48
Gas Chromatography	Heterobactin A_TMS_86	C[Si](C)(C)OC(=NC(=N)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-23	1556.26
Gas Chromatography	Heterobactin A_TMS_87	C[Si](C)(C)N=C(N=C(O[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	3571.93
Gas Chromatography	Heterobactin A_TMS_88	C[Si](C)(C)OC(=NC(=N)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-23	1671.14
Gas Chromatography	Heterobactin A_TMS_89	C[Si](C)(C)N=C(N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O[Si](C)(C)C)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	1271.35
Gas Chromatography	Heterobactin A_TMS_90	C[Si](C)(C)OC(=NC(=N)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C)C1=CC=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-23	3616.16
Gas Chromatography	Heterobactin A_TMS_91	C[Si](C)(C)N=C(N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C	standard polar	2025-10-23	2707.85
Gas Chromatography	Heterobactin A_TMS_92	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	728.099
Gas Chromatography	Heterobactin A_TMS_93	C[Si](C)(C)OC1=CC=CC(C(O)=N[C@H](CCCNC(=N)N=C(O)C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O	standard polar	2025-10-23	1872.66
Gas Chromatography	Heterobactin A_TMS_94	C[Si](C)(C)OC1=CC=CC(C(O)=NC(=N)NCCC[C@@H](N=C(O)C2=CC=CC(O)=C2O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O[Si](C)(C)C	standard polar	2025-10-23	1570.17
Gas Chromatography	Heterobactin A_TMS_95	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	955.302
Gas Chromatography	Heterobactin A_TMS_96	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	1071.94
Gas Chromatography	Heterobactin A_TMS_97	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	1690.6
Gas Chromatography	Heterobactin A_TMS_98	C[Si](C)(C)OC1=CC=CC(C(O)=NC(=N)N(CCC[C@@H](N=C(O)C2=CC=CC(O)=C2O)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-23	2158.8
Gas Chromatography	Heterobactin A_TMS_99	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1648.79
Gas Chromatography	Heterobactin A_TMS_100	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	2770.23
Gas Chromatography	Heterobactin A_TMS_101	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-23	876.933
Gas Chromatography	Heterobactin A_TMS_102	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-23	1903.93
Gas Chromatography	Heterobactin A_TMS_103	C[Si](C)(C)OC(=N[C@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2190.02
Gas Chromatography	Heterobactin A_TMS_104	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)NCCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	3226.09
Gas Chromatography	Heterobactin A_TMS_105	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-23	2872.93
Gas Chromatography	Heterobactin A_TMS_106	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	1077.82
Gas Chromatography	Heterobactin A_TMS_107	C[Si](C)(C)OC1=CC=CC(C(O)=N[C@H](CCCNC(=N)N=C(O)C2=CC=CC(O)=C2O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O[Si](C)(C)C	standard polar	2025-10-23	1444.76
Gas Chromatography	Heterobactin A_TMS_108	C[Si](C)(C)OC1=CC=CC(C(O)=N[C@H](CCCN(C(=N)N=C(O)C2=CC=CC(O)=C2O[Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O	standard polar	2025-10-23	172.377
Gas Chromatography	Heterobactin A_TMS_109	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)NCCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	1758.29
Gas Chromatography	Heterobactin A_TMS_110	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-23	1989.8
Gas Chromatography	Heterobactin A_TMS_111	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	632.407
Gas Chromatography	Heterobactin A_TMS_112	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	1926.27
Gas Chromatography	Heterobactin A_TMS_113	C[Si](C)(C)OC1=C(O)C=CC=C1C(O)=NC(=N)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C	standard polar	2025-10-23	1883.36
Gas Chromatography	Heterobactin A_TMS_114	C[Si](C)(C)OC(CN=C(O[Si](C)(C)C)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	1550.46
Gas Chromatography	Heterobactin A_TMS_115	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	866.612
Gas Chromatography	Heterobactin A_TMS_116	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard polar	2025-10-23	1810.1
Gas Chromatography	Heterobactin A_TMS_117	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	2651.8
Gas Chromatography	Heterobactin A_TMS_118	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard polar	2025-10-23	2916.64
Gas Chromatography	Heterobactin A_TMS_119	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C	standard polar	2025-10-23	3063.2
Gas Chromatography	Heterobactin A_TMS_120	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1443.16
Gas Chromatography	Heterobactin A_TMS_121	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	3215.16
Gas Chromatography	Heterobactin A_TMS_122	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-23	1336.91
Gas Chromatography	Heterobactin A_TMS_123	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-23	2340.72
Gas Chromatography	Heterobactin A_TMS_124	C[Si](C)(C)OC(=N[C@H](CCCN(C(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1683.66
Gas Chromatography	Heterobactin A_TMS_125	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)NCCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	1705.78
Gas Chromatography	Heterobactin A_TMS_126	C[Si](C)(C)OC1=CC=CC(C(O)=NC(=N)NCCC[C@@H](N=C(O)C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O	standard polar	2025-10-23	1900.85
Gas Chromatography	Heterobactin A_TMS_127	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-23	2440.43
Gas Chromatography	Heterobactin A_TMS_128	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	1987.38
Gas Chromatography	Heterobactin A_TMS_129	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	1836.59
Gas Chromatography	Heterobactin A_TMS_130	C[Si](C)(C)OC1=CC=CC(C(O)=NC(=N)N(CCC[C@@H](N=C(O)C2=CC=CC(O[Si](C)(C)C)=C2O)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)[Si](C)(C)C)=C1O	standard polar	2025-10-23	2933.75
Gas Chromatography	Heterobactin A_TMS_131	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-23	2109.43
Gas Chromatography	Heterobactin A_TMS_132	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	2502.25
Gas Chromatography	Heterobactin A_TMS_133	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	2448.67
Gas Chromatography	Heterobactin A_TMS_134	C[Si](C)(C)OC1=CC=CC(C(O)=NC(=N)N(CCC[C@@H](N=C(O)C2=CC=CC(O)=C2O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)[Si](C)(C)C)=C1O	standard polar	2025-10-23	3210.12
Gas Chromatography	Heterobactin A_TMS_135	C[Si](C)(C)OC(CN=C(O[Si](C)(C)C)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	2518.84
Gas Chromatography	Heterobactin A_TMS_136	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCN(C(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1965.95
Gas Chromatography	Heterobactin A_TMS_137	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard polar	2025-10-23	1078.5
Gas Chromatography	Heterobactin A_TMS_138	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCN(C(=N)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	1771.19
Gas Chromatography	Heterobactin A_TMS_139	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard polar	2025-10-23	1072.78
Gas Chromatography	Heterobactin A_TMS_140	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C	standard polar	2025-10-23	2473.01
Gas Chromatography	Heterobactin A_TMS_141	C[Si](C)(C)OC(CN=C(O[Si](C)(C)C)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	2284.37
Gas Chromatography	Heterobactin A_TMS_142	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-23	1280.72
Gas Chromatography	Heterobactin A_TMS_143	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)C1=CC=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-23	2146.2
Gas Chromatography	Heterobactin A_TMS_144	C[Si](C)(C)OC(=N[C@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1351.32
Gas Chromatography	Heterobactin A_TMS_145	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard polar	2025-10-23	1432.36
Gas Chromatography	Heterobactin A_TMS_146	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	1746.62
Gas Chromatography	Heterobactin A_TMS_147	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O[Si](C)(C)C)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	1953.68
Gas Chromatography	Heterobactin A_TMS_148	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	2649.33
Gas Chromatography	Heterobactin A_TMS_149	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(O)=NCC(=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard polar	2025-10-23	1464.53
Gas Chromatography	Heterobactin A_TMS_150	C[Si](C)(C)OC(=N[C@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-23	2732.26
Gas Chromatography	Heterobactin A_TMS_151	C[Si](C)(C)OC(=N[C@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-23	1924.76
Gas Chromatography	Heterobactin A_TMS_152	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	1895.77
Gas Chromatography	Heterobactin A_TMS_153	C[Si](C)(C)OC(=N[C@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-23	3644.3
Gas Chromatography	Heterobactin A_TMS_154	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	2379.17
Gas Chromatography	Heterobactin A_TMS_155	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)N(CCC[C@@H](N=C(O[Si](C)(C)C)C1=CC=CC(O)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C	standard polar	2025-10-23	1824.44
Gas Chromatography	Heterobactin A_TMS_156	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-23	1631.59
Gas Chromatography	Heterobactin A_TMS_157	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	2679.44
Gas Chromatography	Heterobactin A_TMS_158	C[Si](C)(C)OC1=CC=CC(C(O)=N[C@H](CCCN(C(=N)N=C(O)C2=CC=CC(O)=C2O)[Si](C)(C)C)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)=C1O[Si](C)(C)C	standard polar	2025-10-23	1556.07
Gas Chromatography	Heterobactin A_TMS_159	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	2195.2
Gas Chromatography	Heterobactin A_TMS_160	C[Si](C)(C)OC(CN=C(O[Si](C)(C)C)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	3438.74
Gas Chromatography	Heterobactin A_TMS_161	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-23	1996.11
Gas Chromatography	Heterobactin A_TMS_162	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard polar	2025-10-23	1646.15
Gas Chromatography	Heterobactin A_TMS_163	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	2111.98
Gas Chromatography	Heterobactin A_TMS_164	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard polar	2025-10-23	2691.73
Gas Chromatography	Heterobactin A_TMS_165	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C	standard polar	2025-10-23	1482.44
Gas Chromatography	Heterobactin A_TMS_166	C[Si](C)(C)OC(CN=C(O[Si](C)(C)C)[C@@H](CCCNC(=N)N=C(O)C1=CC=CC(O)=C1O)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	3745.55
Gas Chromatography	Heterobactin A_TMS_167	C[Si](C)(C)OC(=NCC(O)=N[C@H]1CCCN(O)C1=O)[C@@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-23	482.702
Gas Chromatography	Heterobactin A_TMS_168	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard polar	2025-10-23	1292.92
Gas Chromatography	Heterobactin A_TMS_169	C[Si](C)(C)OC(CN=C(O)[C@@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	2465.14
Gas Chromatography	Heterobactin A_TMS_170	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C	standard polar	2025-10-23	1968.47
Gas Chromatography	Heterobactin A_TMS_171	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)N(CCC[C@@H](N=C(O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(O)=NCC(O)=N[C@H]1CCCN(O)C1=O)[Si](C)(C)C	standard polar	2025-10-23	1225.76
Gas Chromatography	Heterobactin A_TMS_172	C[Si](C)(C)OC(CN=C(O[Si](C)(C)C)[C@@H](CCCN(C(=N)N=C(O)C1=CC=CC(O)=C1O)[Si](C)(C)C)N=C(O)C1=CC=CC(O)=C1O)=N[C@H]1CCCN(O)C1=O	standard polar	2025-10-23	2623.96
Gas Chromatography	Heterobactin A_TMS_173	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)NCCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(=NCC(=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2177.75
Gas Chromatography	Heterobactin A_TMS_174	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(=NCC(O)=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1595.81
Gas Chromatography	Heterobactin A_TMS_175	C[Si](C)(C)N=C(N=C(O)C1=CC=CC(O)=C1O)N(CCC[C@@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=NCC(=N[C@H]1CCCN(O)C1=O)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	731.747

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Actinobacteria	1	Human	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30900652

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584061

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Heterobactin A (MMDBc0004201)

MOL for #<Metabolite:0x00007f9acd843c70>

3D MOL for #<Metabolite:0x00007f9acd843c70>

3D SDF for #<Metabolite:0x00007f9acd843c70>

3D-SDF for #<Metabolite:0x00007f9acd843c70>

PDB for #<Metabolite:0x00007f9acd843c70>

3D PDB for #<Metabolite:0x00007f9acd843c70>

SMILES for #<Metabolite:0x00007f9acd843c70>

INCHI for #<Metabolite:0x00007f9acd843c70>

Structure for #<Metabolite:0x00007f9acd843c70>

3D Structure for #<Metabolite:0x00007f9acd843c70>