MiMeDB: Showing metabocard for Amonabactin T 732 (MMDBc0005582)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:07:47 UTC

Update Date

2025-10-07 16:05:02 UTC

Metabolite ID

MMDBc0005582

Metabolite Identification

Common Name

Amonabactin T 732

Description

Amonabactin T 732 is a siderophore, a chemical class of compounds that chelate iron and facilitate its transport in microorganisms. There is limited literature available on Amonabactin T 732, indicating that further research is needed to fully understand its properties and biological significance.

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004151518172D          

 53 56  0  0  0  0            999 V2000
   10.0307   -6.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0307   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3162   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6017   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1728   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4583   -5.4568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -6.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -4.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -4.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -3.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294   -4.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -4.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7451   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7451   -4.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4596   -5.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1741   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8885   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6030   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3175   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0319   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7464   -5.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4609   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4609   -4.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1754   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8898   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6043   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6043   -6.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8898   -7.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8898   -7.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1754   -6.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4609   -7.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1741   -4.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8885   -4.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4596   -4.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4596   -3.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1741   -2.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1741   -2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5066   -1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7616   -0.8872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5866   -0.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1386   -0.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9456   -0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2005   -1.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6485   -1.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8415   -1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7451   -2.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0307   -3.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7451   -2.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 42 50  1  0  0  0  0
 45 50  1  0  0  0  0
 40 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END


  Mrv1533004151518172D          

 53 56  0  0  0  0            999 V2000
   10.0307   -6.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0307   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3162   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6017   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1728   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4583   -5.4568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -6.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -4.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -4.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -3.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294   -4.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -4.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7451   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7451   -4.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4596   -5.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1741   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8885   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6030   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3175   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0319   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7464   -5.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4609   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4609   -4.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1754   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8898   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6043   -5.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6043   -6.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8898   -7.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8898   -7.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1754   -6.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4609   -7.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1741   -4.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8885   -4.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4596   -4.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4596   -3.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1741   -2.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1741   -2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5066   -1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7616   -0.8872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5866   -0.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1386   -0.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9456   -0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2005   -1.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6485   -1.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8415   -1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7451   -2.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0307   -3.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7451   -2.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 42 50  1  0  0  0  0
 45 50  1  0  0  0  0
 40 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0005582

> <DATABASE_NAME>
MIME

> <SMILES>
NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H44N6O10/c38-25(12-3-5-17-39-33(48)23-10-7-15-29(44)31(23)46)35(50)42-27(14-4-6-18-40-34(49)24-11-8-16-30(45)32(24)47)36(51)43-28(37(52)53)19-21-20-41-26-13-2-1-9-22(21)26/h1-2,7-11,13,15-16,20,25,27-28,41,44-47H,3-6,12,14,17-19,38H2,(H,39,48)(H,40,49)(H,42,50)(H,43,51)(H,52,53)

> <INCHI_KEY>
IJGBGFAIJGTLKQ-UHFFFAOYSA-N

> <FORMULA>
C37H44N6O10

> <MOLECULAR_WEIGHT>
732.791

> <EXACT_MASS>
732.311891641

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
77.25151792278774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{2-amino-6-[(2,3-dihydroxyphenyl)formamido]hexanamido}-6-[(2,3-dihydroxyphenyl)formamido]hexanamido)-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
1.003296728759227

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.767922128843261

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7306500636118476

> <JCHEM_PKA_STRONGEST_BASIC>
8.736588260470324

> <JCHEM_POLAR_SURFACE_AREA>
276.43

> <JCHEM_REFRACTIVITY>
193.5742

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{2-amino-6-[(2,3-dihydroxyphenyl)formamido]hexanamido}-6-[(2,3-dihydroxyphenyl)formamido]hexanamido)-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  N   UNK     0      18.724 -12.496   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      18.724 -10.956   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.390 -10.186   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.057 -10.956   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.723 -10.186   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.389 -10.956   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      12.055 -10.186   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      10.722 -10.956   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.722 -12.496   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.388 -10.186   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.054 -10.956   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.721 -10.186   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.721  -8.646   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.054  -7.876   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.054  -6.336   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.388  -8.646   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.722  -7.876   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      20.058 -10.186   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      20.058  -8.646   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      21.391 -10.956   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      22.725 -10.186   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.059 -10.956   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.392 -10.186   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.726 -10.956   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.060 -10.186   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      29.393 -10.956   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      30.727 -10.186   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      30.727  -8.646   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      32.061 -10.956   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.394 -10.186   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.728 -10.956   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.728 -12.496   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.394 -13.266   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      33.394 -14.806   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      32.061 -12.496   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      30.727 -13.266   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      22.725  -8.646   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      24.059  -7.876   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      21.391  -7.876   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      21.391  -6.336   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.725  -5.566   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.725  -4.026   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.479  -3.121   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      21.955  -1.656   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      23.495  -1.656   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.525  -0.512   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.032  -0.832   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      26.508  -2.297   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.477  -3.441   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      23.971  -3.121   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.058  -5.566   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      18.724  -6.336   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      20.058  -4.026   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10   17                                                  
CONECT   17   16                                                            
CONECT   18    2   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   37                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   29   36                                                  
CONECT   36   35                                                            
CONECT   37   21   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   51                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   42   45                                                  
CONECT   51   40   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

Synonyms

Value	Source
2-({2-[(2-amino-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene}amino)-3-(1H-indol-3-yl)propanoate	Generator

Molecular Formula

C₃₇H₄₄N₆O₁₀

Average Mass

732.791

Monoisotopic Mass

732.311891641

IUPAC Name

2-(2-{2-amino-6-[(2,3-dihydroxyphenyl)formamido]hexanamido}-6-[(2,3-dihydroxyphenyl)formamido]hexanamido)-3-(1H-indol-3-yl)propanoic acid

Traditional Name

2-(2-{2-amino-6-[(2,3-dihydroxyphenyl)formamido]hexanamido}-6-[(2,3-dihydroxyphenyl)formamido]hexanamido)-3-(1H-indol-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C37H44N6O10/c38-25(12-3-5-17-39-33(48)23-10-7-15-29(44)31(23)46)35(50)42-27(14-4-6-18-40-34(49)24-11-8-16-30(45)32(24)47)36(51)43-28(37(52)53)19-21-20-41-26-13-2-1-9-22(21)26/h1-2,7-11,13,15-16,20,25,27-28,41,44-47H,3-6,12,14,17-19,38H2,(H,39,48)(H,40,49)(H,42,50)(H,43,51)(H,52,53)

InChI Key

IJGBGFAIJGTLKQ-UHFFFAOYSA-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
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Indolyl carboxylic acid derivative
Salicylamide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Salicylic acid or derivatives
3-alkylindole
Indole or derivatives
Indole
Benzamide
Benzoic acid or derivatives
Catechol
Benzoyl
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Substituted pyrrole
Fatty amide
N-acyl-amine
Fatty acyl
Monocyclic benzene moiety
Pyrrole
Vinylogous acid
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Primary amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Amine
Primary aliphatic amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	0.59	ALOGPS
logP	1	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.73	ChemAxon
pKa (Strongest Basic)	8.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	276.43 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	193.57 m³·mol⁻¹	ChemAxon
Polarizability	77.25 Å³	ChemAxon
Number of Rings	4	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	446.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	156.1
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	628.0
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	528.4
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	465.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	145.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2543.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	624.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	218.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	159.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	281.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	147.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	186.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	236.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	324.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	186.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	410.7
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (retained)	2025-10-23	1649.3
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	949.1

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Amonabactin T 732_TMS_1	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)C2=CC=CC(O)=C2O)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)=C1O	standard non polar	2025-10-23	1393.01
Gas Chromatography	Amonabactin T 732_TMS_2	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard non polar	2025-10-23	2174.88
Gas Chromatography	Amonabactin T 732_TMS_3	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(NC(=O)C(N)CCCCNC(=O)C2=CC=CC(O)=C2O)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)=C1O	standard non polar	2025-10-23	1160.14
Gas Chromatography	Amonabactin T 732_TMS_4	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)NCCCCC(NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard non polar	2025-10-23	646.729
Gas Chromatography	Amonabactin T 732_TMS_5	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CCCCNC(=O)C1=CC=CC(O)=C1O)NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	2117.93
Gas Chromatography	Amonabactin T 732_TMS_6	C[Si](C)(C)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard non polar	2025-10-23	1878.81
Gas Chromatography	Amonabactin T 732_TMS_7	C[Si](C)(C)N(CCCCC(N)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	954.725
Gas Chromatography	Amonabactin T 732_TMS_8	C[Si](C)(C)N(C(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)C(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard non polar	2025-10-23	1354.41
Gas Chromatography	Amonabactin T 732_TMS_9	C[Si](C)(C)N(CCCCC(NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1548.12
Gas Chromatography	Amonabactin T 732_TMS_10	C[Si](C)(C)N(C(=O)C(CCCCNC(=O)C1=CC=CC(O)=C1O)NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard non polar	2025-10-23	1536.0
Gas Chromatography	Amonabactin T 732_TMS_11	C[Si](C)(C)N1C=C(CC(NC(=O)C(CCCCNC(=O)C2=CC=CC(O)=C2O)NC(=O)C(N)CCCCNC(=O)C2=CC=CC(O)=C2O)C(=O)O)C2=CC=CC=C21	standard non polar	2025-10-23	2854.33
Gas Chromatography	Amonabactin T 732_TMS_12	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)C2=CC=CC(O[Si](C)(C)C)=C2O)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)=C1O	standard non polar	2025-10-23	2687.02
Gas Chromatography	Amonabactin T 732_TMS_13	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)C2=CC=CC(O)=C2O[Si](C)(C)C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)=C1O	standard non polar	2025-10-23	1368.14
Gas Chromatography	Amonabactin T 732_TMS_14	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CCCCNC(=O)C1=CC=CC(O)=C1O)NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-23	2410.95
Gas Chromatography	Amonabactin T 732_TMS_15	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)C2=CC=CC(O)=C2O)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	2015.23
Gas Chromatography	Amonabactin T 732_TMS_16	C[Si](C)(C)NC(CCCCNC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard non polar	2025-10-23	1199.76
Gas Chromatography	Amonabactin T 732_TMS_17	C[Si](C)(C)OC1=CC=CC(C(=O)N(CCCCC(N)C(=O)NC(CCCCNC(=O)C2=CC=CC(O)=C2O)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)=C1O	standard non polar	2025-10-23	2864.75
Gas Chromatography	Amonabactin T 732_TMS_18	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(N)C(=O)N(C(CCCCNC(=O)C2=CC=CC(O)=C2O)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)=C1O	standard non polar	2025-10-23	2479.34
Gas Chromatography	Amonabactin T 732_TMS_19	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(N)C(=O)NC(CCCCN(C(=O)C2=CC=CC(O)=C2O)[Si](C)(C)C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)=C1O	standard non polar	2025-10-23	1821.57
Gas Chromatography	Amonabactin T 732_TMS_20	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)C2=CC=CC(O)=C2O)C(=O)N(C(CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)=C1O	standard non polar	2025-10-23	868.956
Gas Chromatography	Amonabactin T 732_TMS_21	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)C2=CC=CC(O)=C2O)C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)=C1O	standard non polar	2025-10-23	2139.7
Gas Chromatography	Amonabactin T 732_TMS_22	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(NC(=O)C(N)CCCCNC(=O)C2=CC=CC(O)=C2O[Si](C)(C)C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)=C1O	standard non polar	2025-10-23	1120.36
Gas Chromatography	Amonabactin T 732_TMS_23	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard non polar	2025-10-23	3164.57
Gas Chromatography	Amonabactin T 732_TMS_24	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CCCCNC(=O)C1=CC=CC(O)=C1O)NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	3267.72
Gas Chromatography	Amonabactin T 732_TMS_25	C[Si](C)(C)NC(CCCCNC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard non polar	2025-10-23	920.41
Gas Chromatography	Amonabactin T 732_TMS_26	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)N(CCCCC(N)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	standard non polar	2025-10-23	1027.66
Gas Chromatography	Amonabactin T 732_TMS_27	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)NCCCCC(N)C(=O)N(C(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	standard non polar	2025-10-23	2112.75
Gas Chromatography	Amonabactin T 732_TMS_28	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)NCCCCC(N)C(=O)NC(CCCCN(C(=O)C1=CC=CC(O)=C1O)[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard non polar	2025-10-23	1820.87
Gas Chromatography	Amonabactin T 732_TMS_29	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	standard non polar	2025-10-23	-247.042
Gas Chromatography	Amonabactin T 732_TMS_30	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	standard non polar	2025-10-23	911.561
Gas Chromatography	Amonabactin T 732_TMS_31	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CCCCNC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	988.645
Gas Chromatography	Amonabactin T 732_TMS_32	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(NC(=O)C(N)CCCCNC(=O)C2=CC=CC(O)=C2O)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	357.296
Gas Chromatography	Amonabactin T 732_TMS_33	C[Si](C)(C)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CCCCNC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard non polar	2025-10-23	2850.01
Gas Chromatography	Amonabactin T 732_TMS_34	C[Si](C)(C)OC1=CC=CC(C(=O)N(CCCCC(NC(=O)C(N)CCCCNC(=O)C2=CC=CC(O)=C2O)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)=C1O	standard non polar	2025-10-23	1940.99
Gas Chromatography	Amonabactin T 732_TMS_35	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)N(C(=O)C(N)CCCCNC(=O)C2=CC=CC(O)=C2O)[Si](C)(C)C)=C1O	standard non polar	2025-10-23	1615.92
Gas Chromatography	Amonabactin T 732_TMS_36	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(NC(=O)C(N)CCCCN(C(=O)C2=CC=CC(O)=C2O)[Si](C)(C)C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)=C1O	standard non polar	2025-10-23	2011.39
Gas Chromatography	Amonabactin T 732_TMS_37	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(NC(=O)C(N)CCCCNC(=O)C2=CC=CC(O)=C2O)C(=O)N(C(CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)=C1O	standard non polar	2025-10-23	2266.18
Gas Chromatography	Amonabactin T 732_TMS_38	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(NC(=O)C(N)CCCCNC(=O)C2=CC=CC(O)=C2O)C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)=C1O	standard non polar	2025-10-23	1259.02
Gas Chromatography	Amonabactin T 732_TMS_39	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CCCCNC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	3609.05
Gas Chromatography	Amonabactin T 732_TMS_40	C[Si](C)(C)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard non polar	2025-10-23	1350.42
Gas Chromatography	Amonabactin T 732_TMS_41	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)N(CCCCC(NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	standard non polar	2025-10-23	2006.54
Gas Chromatography	Amonabactin T 732_TMS_42	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)NCCCCC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N(C(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)[Si](C)(C)C	standard non polar	2025-10-23	992.412
Gas Chromatography	Amonabactin T 732_TMS_43	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)NCCCCC(NC(=O)C(N)CCCCN(C(=O)C1=CC=CC(O)=C1O)[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard non polar	2025-10-23	2624.95
Gas Chromatography	Amonabactin T 732_TMS_44	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)NCCCCC(NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	standard non polar	2025-10-23	2180.67
Gas Chromatography	Amonabactin T 732_TMS_45	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)NCCCCC(NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	standard non polar	2025-10-23	2325.36
Gas Chromatography	Amonabactin T 732_TMS_46	C[Si](C)(C)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2319.01
Gas Chromatography	Amonabactin T 732_TMS_47	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(CCCCNC(=O)C1=CC=CC(O)=C1O)NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	2142.48
Gas Chromatography	Amonabactin T 732_TMS_48	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CCCCNC(=O)C1=CC=CC(O)=C1O)NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)[Si](C)(C)C	standard non polar	2025-10-23	2760.93
Gas Chromatography	Amonabactin T 732_TMS_49	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CCCCN(C(=O)C1=CC=CC(O)=C1O)[Si](C)(C)C)NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1252.51
Gas Chromatography	Amonabactin T 732_TMS_50	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CCCCNC(=O)C1=CC=CC(O)=C1O)N(C(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)[Si](C)(C)C	standard non polar	2025-10-23	1440.95
Gas Chromatography	Amonabactin T 732_TMS_51	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CCCCNC(=O)C1=CC=CC(O)=C1O)NC(=O)C(N)CCCCN(C(=O)C1=CC=CC(O)=C1O)[Si](C)(C)C	standard non polar	2025-10-23	2916.72
Gas Chromatography	Amonabactin T 732_TMS_52	C[Si](C)(C)N(C(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	standard non polar	2025-10-23	1340.64
Gas Chromatography	Amonabactin T 732_TMS_53	C[Si](C)(C)NC(CCCCN(C(=O)C1=CC=CC(O)=C1O)[Si](C)(C)C)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard non polar	2025-10-23	1840.3
Gas Chromatography	Amonabactin T 732_TMS_54	C[Si](C)(C)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)N(C(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	standard non polar	2025-10-23	3860.24
Gas Chromatography	Amonabactin T 732_TMS_55	C[Si](C)(C)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CCCCN(C(=O)C1=CC=CC(O)=C1O)[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard non polar	2025-10-23	804.24
Gas Chromatography	Amonabactin T 732_TMS_56	C[Si](C)(C)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	standard non polar	2025-10-23	2257.21
Gas Chromatography	Amonabactin T 732_TMS_57	C[Si](C)(C)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	standard non polar	2025-10-23	490.883
Gas Chromatography	Amonabactin T 732_TMS_58	C[Si](C)(C)N(CCCCC(N)C(=O)N(C(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	806.024
Gas Chromatography	Amonabactin T 732_TMS_59	C[Si](C)(C)N(CCCCC(N)C(=O)NC(CCCCN(C(=O)C1=CC=CC(O)=C1O)[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	1757.14
Gas Chromatography	Amonabactin T 732_TMS_60	C[Si](C)(C)N(CCCCC(N)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	3609.5
Gas Chromatography	Amonabactin T 732_TMS_61	C[Si](C)(C)N(CCCCC(N)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	817.116
Gas Chromatography	Amonabactin T 732_TMS_62	C[Si](C)(C)N(CCCCC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N(C(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)[Si](C)(C)C)C(=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	2393.25
Gas Chromatography	Amonabactin T 732_TMS_63	C[Si](C)(C)N(C(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)C(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	standard non polar	2025-10-23	3552.7
Gas Chromatography	Amonabactin T 732_TMS_64	C[Si](C)(C)N(C(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)C(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	standard non polar	2025-10-23	3400.87
Gas Chromatography	Amonabactin T 732_TMS_65	C[Si](C)(C)N(CCCCC(NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	3194.18
Gas Chromatography	Amonabactin T 732_TMS_66	C[Si](C)(C)N(CCCCC(NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)C1=CC=CC(O)=C1O	standard non polar	2025-10-23	996.833
Gas Chromatography	Amonabactin T 732_TMS_67	C[Si](C)(C)N(C(=O)C(CCCCNC(=O)C1=CC=CC(O)=C1O)NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	standard non polar	2025-10-23	689.751
Gas Chromatography	Amonabactin T 732_TMS_1	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)C2=CC=CC(O)=C2O)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)=C1O	standard polar	2025-10-23	3678.14
Gas Chromatography	Amonabactin T 732_TMS_2	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard polar	2025-10-23	3121.66
Gas Chromatography	Amonabactin T 732_TMS_3	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(NC(=O)C(N)CCCCNC(=O)C2=CC=CC(O)=C2O)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)=C1O	standard polar	2025-10-23	1371.16
Gas Chromatography	Amonabactin T 732_TMS_4	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)NCCCCC(NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard polar	2025-10-23	2147.47
Gas Chromatography	Amonabactin T 732_TMS_5	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CCCCNC(=O)C1=CC=CC(O)=C1O)NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2845.13
Gas Chromatography	Amonabactin T 732_TMS_6	C[Si](C)(C)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard polar	2025-10-23	2767.87
Gas Chromatography	Amonabactin T 732_TMS_7	C[Si](C)(C)N(CCCCC(N)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	3482.59
Gas Chromatography	Amonabactin T 732_TMS_8	C[Si](C)(C)N(C(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)C(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard polar	2025-10-23	2287.25
Gas Chromatography	Amonabactin T 732_TMS_9	C[Si](C)(C)N(CCCCC(NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1931.91
Gas Chromatography	Amonabactin T 732_TMS_10	C[Si](C)(C)N(C(=O)C(CCCCNC(=O)C1=CC=CC(O)=C1O)NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard polar	2025-10-23	1584.62
Gas Chromatography	Amonabactin T 732_TMS_11	C[Si](C)(C)N1C=C(CC(NC(=O)C(CCCCNC(=O)C2=CC=CC(O)=C2O)NC(=O)C(N)CCCCNC(=O)C2=CC=CC(O)=C2O)C(=O)O)C2=CC=CC=C21	standard polar	2025-10-23	700.29
Gas Chromatography	Amonabactin T 732_TMS_12	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)C2=CC=CC(O[Si](C)(C)C)=C2O)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)=C1O	standard polar	2025-10-23	1973.52
Gas Chromatography	Amonabactin T 732_TMS_13	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)C2=CC=CC(O)=C2O[Si](C)(C)C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)=C1O	standard polar	2025-10-23	1172.93
Gas Chromatography	Amonabactin T 732_TMS_14	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CCCCNC(=O)C1=CC=CC(O)=C1O)NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-23	278.943
Gas Chromatography	Amonabactin T 732_TMS_15	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)C2=CC=CC(O)=C2O)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)=C1O[Si](C)(C)C	standard polar	2025-10-23	2084.92
Gas Chromatography	Amonabactin T 732_TMS_16	C[Si](C)(C)NC(CCCCNC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard polar	2025-10-23	2605.22
Gas Chromatography	Amonabactin T 732_TMS_17	C[Si](C)(C)OC1=CC=CC(C(=O)N(CCCCC(N)C(=O)NC(CCCCNC(=O)C2=CC=CC(O)=C2O)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)=C1O	standard polar	2025-10-23	876.543
Gas Chromatography	Amonabactin T 732_TMS_18	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(N)C(=O)N(C(CCCCNC(=O)C2=CC=CC(O)=C2O)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)=C1O	standard polar	2025-10-23	1042.3
Gas Chromatography	Amonabactin T 732_TMS_19	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(N)C(=O)NC(CCCCN(C(=O)C2=CC=CC(O)=C2O)[Si](C)(C)C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)=C1O	standard polar	2025-10-23	1193.54
Gas Chromatography	Amonabactin T 732_TMS_20	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)C2=CC=CC(O)=C2O)C(=O)N(C(CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)=C1O	standard polar	2025-10-23	1385.02
Gas Chromatography	Amonabactin T 732_TMS_21	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)C2=CC=CC(O)=C2O)C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)=C1O	standard polar	2025-10-23	3548.02
Gas Chromatography	Amonabactin T 732_TMS_22	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(NC(=O)C(N)CCCCNC(=O)C2=CC=CC(O)=C2O[Si](C)(C)C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)=C1O	standard polar	2025-10-23	2162.53
Gas Chromatography	Amonabactin T 732_TMS_23	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard polar	2025-10-23	2158.4
Gas Chromatography	Amonabactin T 732_TMS_24	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CCCCNC(=O)C1=CC=CC(O)=C1O)NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-23	1136.28
Gas Chromatography	Amonabactin T 732_TMS_25	C[Si](C)(C)NC(CCCCNC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard polar	2025-10-23	3111.91
Gas Chromatography	Amonabactin T 732_TMS_26	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)N(CCCCC(N)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	standard polar	2025-10-23	2003.43
Gas Chromatography	Amonabactin T 732_TMS_27	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)NCCCCC(N)C(=O)N(C(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	standard polar	2025-10-23	1111.88
Gas Chromatography	Amonabactin T 732_TMS_28	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)NCCCCC(N)C(=O)NC(CCCCN(C(=O)C1=CC=CC(O)=C1O)[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard polar	2025-10-23	2472.18
Gas Chromatography	Amonabactin T 732_TMS_29	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	standard polar	2025-10-23	3296.84
Gas Chromatography	Amonabactin T 732_TMS_30	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	standard polar	2025-10-23	2960.76
Gas Chromatography	Amonabactin T 732_TMS_31	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CCCCNC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	3127.65
Gas Chromatography	Amonabactin T 732_TMS_32	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(NC(=O)C(N)CCCCNC(=O)C2=CC=CC(O)=C2O)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)=C1O[Si](C)(C)C	standard polar	2025-10-23	450.266
Gas Chromatography	Amonabactin T 732_TMS_33	C[Si](C)(C)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CCCCNC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard polar	2025-10-23	2404.79
Gas Chromatography	Amonabactin T 732_TMS_34	C[Si](C)(C)OC1=CC=CC(C(=O)N(CCCCC(NC(=O)C(N)CCCCNC(=O)C2=CC=CC(O)=C2O)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)=C1O	standard polar	2025-10-23	2670.82
Gas Chromatography	Amonabactin T 732_TMS_35	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)N(C(=O)C(N)CCCCNC(=O)C2=CC=CC(O)=C2O)[Si](C)(C)C)=C1O	standard polar	2025-10-23	2143.1
Gas Chromatography	Amonabactin T 732_TMS_36	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(NC(=O)C(N)CCCCN(C(=O)C2=CC=CC(O)=C2O)[Si](C)(C)C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)=C1O	standard polar	2025-10-23	549.398
Gas Chromatography	Amonabactin T 732_TMS_37	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(NC(=O)C(N)CCCCNC(=O)C2=CC=CC(O)=C2O)C(=O)N(C(CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)=C1O	standard polar	2025-10-23	695.792
Gas Chromatography	Amonabactin T 732_TMS_38	C[Si](C)(C)OC1=CC=CC(C(=O)NCCCCC(NC(=O)C(N)CCCCNC(=O)C2=CC=CC(O)=C2O)C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)=C1O	standard polar	2025-10-23	1958.57
Gas Chromatography	Amonabactin T 732_TMS_39	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CCCCNC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	3440.54
Gas Chromatography	Amonabactin T 732_TMS_40	C[Si](C)(C)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard polar	2025-10-23	1674.84
Gas Chromatography	Amonabactin T 732_TMS_41	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)N(CCCCC(NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	standard polar	2025-10-23	4749.11
Gas Chromatography	Amonabactin T 732_TMS_42	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)NCCCCC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N(C(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)[Si](C)(C)C	standard polar	2025-10-23	2145.24
Gas Chromatography	Amonabactin T 732_TMS_43	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)NCCCCC(NC(=O)C(N)CCCCN(C(=O)C1=CC=CC(O)=C1O)[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard polar	2025-10-23	2572.19
Gas Chromatography	Amonabactin T 732_TMS_44	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)NCCCCC(NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	standard polar	2025-10-23	2227.1
Gas Chromatography	Amonabactin T 732_TMS_45	C[Si](C)(C)OC1=C(O)C=CC=C1C(=O)NCCCCC(NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	standard polar	2025-10-23	893.645
Gas Chromatography	Amonabactin T 732_TMS_46	C[Si](C)(C)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	-142.499
Gas Chromatography	Amonabactin T 732_TMS_47	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(CCCCNC(=O)C1=CC=CC(O)=C1O)NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	3459.28
Gas Chromatography	Amonabactin T 732_TMS_48	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CCCCNC(=O)C1=CC=CC(O)=C1O)NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)[Si](C)(C)C	standard polar	2025-10-23	1824.21
Gas Chromatography	Amonabactin T 732_TMS_49	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CCCCN(C(=O)C1=CC=CC(O)=C1O)[Si](C)(C)C)NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	3283.66
Gas Chromatography	Amonabactin T 732_TMS_50	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CCCCNC(=O)C1=CC=CC(O)=C1O)N(C(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)[Si](C)(C)C	standard polar	2025-10-23	1447.56
Gas Chromatography	Amonabactin T 732_TMS_51	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CCCCNC(=O)C1=CC=CC(O)=C1O)NC(=O)C(N)CCCCN(C(=O)C1=CC=CC(O)=C1O)[Si](C)(C)C	standard polar	2025-10-23	2186.56
Gas Chromatography	Amonabactin T 732_TMS_52	C[Si](C)(C)N(C(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	standard polar	2025-10-23	1321.72
Gas Chromatography	Amonabactin T 732_TMS_53	C[Si](C)(C)NC(CCCCN(C(=O)C1=CC=CC(O)=C1O)[Si](C)(C)C)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard polar	2025-10-23	1180.85
Gas Chromatography	Amonabactin T 732_TMS_54	C[Si](C)(C)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)N(C(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	standard polar	2025-10-23	2229.56
Gas Chromatography	Amonabactin T 732_TMS_55	C[Si](C)(C)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CCCCN(C(=O)C1=CC=CC(O)=C1O)[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	standard polar	2025-10-23	827.168
Gas Chromatography	Amonabactin T 732_TMS_56	C[Si](C)(C)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	standard polar	2025-10-23	1781.65
Gas Chromatography	Amonabactin T 732_TMS_57	C[Si](C)(C)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	standard polar	2025-10-23	2563.75
Gas Chromatography	Amonabactin T 732_TMS_58	C[Si](C)(C)N(CCCCC(N)C(=O)N(C(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1318.25
Gas Chromatography	Amonabactin T 732_TMS_59	C[Si](C)(C)N(CCCCC(N)C(=O)NC(CCCCN(C(=O)C1=CC=CC(O)=C1O)[Si](C)(C)C)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2131.84
Gas Chromatography	Amonabactin T 732_TMS_60	C[Si](C)(C)N(CCCCC(N)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	1435.96
Gas Chromatography	Amonabactin T 732_TMS_61	C[Si](C)(C)N(CCCCC(N)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2745.81
Gas Chromatography	Amonabactin T 732_TMS_62	C[Si](C)(C)N(CCCCC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N(C(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)[Si](C)(C)C)C(=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2678.14
Gas Chromatography	Amonabactin T 732_TMS_63	C[Si](C)(C)N(C(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)C(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	standard polar	2025-10-23	183.187
Gas Chromatography	Amonabactin T 732_TMS_64	C[Si](C)(C)N(C(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)C(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	standard polar	2025-10-23	-109.27
Gas Chromatography	Amonabactin T 732_TMS_65	C[Si](C)(C)N(CCCCC(NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	2287.45
Gas Chromatography	Amonabactin T 732_TMS_66	C[Si](C)(C)N(CCCCC(NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)C1=CC=CC(O)=C1O	standard polar	2025-10-23	4745.66
Gas Chromatography	Amonabactin T 732_TMS_67	C[Si](C)(C)N(C(=O)C(CCCCNC(=O)C1=CC=CC(O)=C1O)NC(=O)C(N)CCCCNC(=O)C1=CC=CC(O)=C1O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	standard polar	2025-10-23	1780.14

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	Proteobacteria	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Amonabactin T 732 (MMDBc0005582)

MOL for #<Metabolite:0x00007f9ada487110>

3D MOL for #<Metabolite:0x00007f9ada487110>

3D SDF for #<Metabolite:0x00007f9ada487110>

3D-SDF for #<Metabolite:0x00007f9ada487110>

PDB for #<Metabolite:0x00007f9ada487110>

3D PDB for #<Metabolite:0x00007f9ada487110>

SMILES for #<Metabolite:0x00007f9ada487110>

INCHI for #<Metabolite:0x00007f9ada487110>

Structure for #<Metabolite:0x00007f9ada487110>

3D Structure for #<Metabolite:0x00007f9ada487110>