MiMeDB: Showing metabocard for Fimsbactin A (MMDBc0007749)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 00:49:41 UTC

Update Date

2025-10-07 16:05:22 UTC

Metabolite ID

MMDBc0007749

Metabolite Identification

Common Name

Fimsbactin A

Description

Fimsbactin A is a branched mixed-ligand siderophore belonging to the chemical class of nonribosomal peptides (NRPs). It is produced by the human pathogenic bacterium Acinetobacter baumannii and plays a crucial role in iron acquisition, which is vital for bacterial survival and virulence. The biosynthesis of fimsbactin A involves the putrescine N-monooxygenase (NMO) FbsI, a flavin-dependent enzyme that catalyzes the hydroxylation of putrescine to N-hydroxyputrescine, a key precursor in its assembly (PMID:40581042 ). Recent studies have identified novel fimsbactin analogues, including those with an L-lysine-derived hydroxamate moiety, expanding the understanding of its structural diversity (PMID:40325896 ). Investigations into the biosynthetic pathway have revealed the unusual branching mechanism through various biochemical techniques, including site-directed mutagenesis and molecular dynamics simulations (PMID:39847710 ). Additionally, experimental validation has demonstrated enhanced binding properties of fimsbactin A compared to other siderophores, highlighting its potential applications in biochemistry and medicine (PMID:39178780 ). Overall, fimsbactin A exemplifies the intricate interplay between microbial chemistry and biology, showcasing the importance of NRPs in pathogenicity and iron metabolism.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152102492D          

 43 45  0  0  1  0            999 V2000
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427   -6.7106    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
    4.9071   -5.9569    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
    4.7578   -7.3780    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -3.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    4.0866   -5.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9373   -7.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -6.5381    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -4.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524   -7.9592    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
    2.7812   -6.4519    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   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636   -4.4025    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 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -4.5743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 14  1  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 19  8  2  0  0  0  0
 20  9  2  0  0  0  0
 21 15  2  0  0  0  0
 21 19  1  0  0  0  0
 22 16  2  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 18 24  1  6  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 10  1  4  0  0  0
 27 23  2  0  0  0  0
 17 28  1  1  0  0  0
 28 24  2  0  0  0  0
 29 18  1  0  0  0  0
 29 25  2  0  0  0  0
 30 11  1  0  0  0  0
 30 14  1  0  0  0  0
 31 14  2  0  0  0  0
 32 19  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 24 37  1  4  0  0  0
 38 26  2  0  0  0  0
 39 30  1  0  0  0  0
 40 12  1  0  0  0  0
 40 25  1  0  0  0  0
 41 13  1  0  0  0  0
 41 26  1  0  0  0  0
 17 42  1  1  0  0  0
 18 43  1  1  0  0  0
M  END


  Mrv1652305152102492D          

 43 45  0  0  1  0            999 V2000
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427   -6.7106    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
    4.9071   -5.9569    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
    4.7578   -7.3780    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -3.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    4.0866   -5.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9373   -7.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -6.5381    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -4.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524   -7.9592    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
    2.7812   -6.4519    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   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636   -4.4025    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 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -4.5743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 14  1  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 19  8  2  0  0  0  0
 20  9  2  0  0  0  0
 21 15  2  0  0  0  0
 21 19  1  0  0  0  0
 22 16  2  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 18 24  1  6  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 10  1  4  0  0  0
 27 23  2  0  0  0  0
 17 28  1  1  0  0  0
 28 24  2  0  0  0  0
 29 18  1  0  0  0  0
 29 25  2  0  0  0  0
 30 11  1  0  0  0  0
 30 14  1  0  0  0  0
 31 14  2  0  0  0  0
 32 19  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 24 37  1  4  0  0  0
 38 26  2  0  0  0  0
 39 30  1  0  0  0  0
 40 12  1  0  0  0  0
 40 25  1  0  0  0  0
 41 13  1  0  0  0  0
 41 26  1  0  0  0  0
 17 42  1  1  0  0  0
 18 43  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0007749

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](COC(=O)C1=C(O)C(O)=CC=C1)(N=C(O)[C@]1([H])COC(=N1)C1=C(O)C(O)=CC=C1)C(O)=NCCCCN(O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H30N4O11/c1-14(31)30(39)11-3-2-10-27-23(36)17(13-41-26(38)16-7-5-9-20(33)22(16)35)28-24(37)18-12-40-25(29-18)15-6-4-8-19(32)21(15)34/h4-9,17-18,32-35,39H,2-3,10-13H2,1H3,(H,27,36)(H,28,37)/t17-,18-/m0/s1

> <INCHI_KEY>
GUYAPGULLNBOCI-ROUUACIJSA-N

> <FORMULA>
C26H30N4O11

> <MOLECULAR_WEIGHT>
574.543

> <EXACT_MASS>
574.191107802

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
57.867786049736836

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(2,3-dihydroxybenzoyloxy)-2-({[(4S)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-N-[4-(N-hydroxyacetamido)butyl]propanimidic acid

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
0.5025641914635015

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.9649224778902337

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.097770763362349

> <JCHEM_PKA_STRONGEST_BASIC>
11.44624146339863

> <JCHEM_POLAR_SURFACE_AREA>
234.52999999999994

> <JCHEM_REFRACTIVITY>
142.18410000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(2,3-dihydroxybenzoyloxy)-2-({[(4S)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-N-[4-(N-hydroxyacetamido)butyl]propanimidic 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      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.786 -12.526   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.160 -11.120   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.881 -13.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.742  -7.074   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.628 -10.959   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.350 -13.611   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.723 -12.204   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.002  -9.552   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       5.496  -9.232   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      -6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.444 -14.857   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.192 -12.044   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.772  -8.218   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   42  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.043  -8.539   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2    3   10                                                       
CONECT    3    2   11                                                       
CONECT    4    6    8                                                       
CONECT    5    7    9                                                       
CONECT    6    4   15                                                       
CONECT    7    5   16                                                       
CONECT    8    4   19                                                       
CONECT    9    5   20                                                       
CONECT   10    2   27                                                       
CONECT   11    3   30                                                       
CONECT   12   18   40                                                       
CONECT   13   17   41                                                       
CONECT   14    1   30   31                                                  
CONECT   15    6   21   25                                                  
CONECT   16    7   22   26                                                  
CONECT   17   13   23   28   42                                             
CONECT   18   12   24   29   43                                             
CONECT   19    8   21   32                                                  
CONECT   20    9   22   33                                                  
CONECT   21   15   19   34                                                  
CONECT   22   16   20   35                                                  
CONECT   23   17   27   36                                                  
CONECT   24   18   28   37                                                  
CONECT   25   15   29   40                                                  
CONECT   26   16   38   41                                                  
CONECT   27   10   23                                                       
CONECT   28   17   24                                                       
CONECT   29   18   25                                                       
CONECT   30   11   14   39                                                  
CONECT   31   14                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   26                                                            
CONECT   39   30                                                            
CONECT   40   12   25                                                       
CONECT   41   13   26                                                       
CONECT   42   17                                                            
CONECT   43   18                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

Synonyms

Not Available

Molecular Formula

C₂₆H₃₀N₄O₁₁

Average Mass

574.543

Monoisotopic Mass

574.191107802

IUPAC Name

(2S)-3-(2,3-dihydroxybenzoyloxy)-2-({[(4S)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-N-[4-(N-hydroxyacetamido)butyl]propanimidic acid

Traditional Name

(2S)-3-(2,3-dihydroxybenzoyloxy)-2-({[(4S)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-N-[4-(N-hydroxyacetamido)butyl]propanimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)C1=C(O)C(O)=CC=C1)(N=C(O)[C@]1([H])COC(=N1)C1=C(O)C(O)=CC=C1)C(O)=NCCCCN(O)C(C)=O

InChI Identifier

InChI=1S/C26H30N4O11/c1-14(31)30(39)11-3-2-10-27-23(36)17(13-41-26(38)16-7-5-9-20(33)22(16)35)28-24(37)18-12-40-25(29-18)15-6-4-8-19(32)21(15)34/h4-9,17-18,32-35,39H,2-3,10-13H2,1H3,(H,27,36)(H,28,37)/t17-,18-/m0/s1

InChI Key

GUYAPGULLNBOCI-ROUUACIJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
M-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Salicylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Catechol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Acetamide
Oxazoline
Vinylogous acid
Acetohydroxamic acid
Carboxamide group
Carboxylic acid ester
Hydroxamic acid
Secondary carboxylic acid amide
Azacycle
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen 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	0.047 g/L	ALOGPS
logP	1.6	ALOGPS
logP	0.5	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-5.1	ChemAxon
pKa (Strongest Basic)	11.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	234.53 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	142.18 m³·mol⁻¹	ChemAxon
Polarizability	57.87 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 (void)	2025-10-23	117.9
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	111.2
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	492.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	585.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	576.7
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	162.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2039.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	96.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	295.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	185.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	107.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	133.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	123.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	215.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	327.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	130.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	387.1
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1582.2
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	870.6

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Fimsbactin A_TMS_1	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard non polar	2025-10-23	2324.99
Gas Chromatography	Fimsbactin A_TMS_2	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard non polar	2025-10-23	1662.37
Gas Chromatography	Fimsbactin A_TMS_3	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard non polar	2025-10-23	1704.8
Gas Chromatography	Fimsbactin A_TMS_4	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	2000.39
Gas Chromatography	Fimsbactin A_TMS_5	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard non polar	2025-10-23	2157.72
Gas Chromatography	Fimsbactin A_TMS_6	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard non polar	2025-10-23	2270.33
Gas Chromatography	Fimsbactin A_TMS_7	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard non polar	2025-10-23	2361.88
Gas Chromatography	Fimsbactin A_TMS_8	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard non polar	2025-10-23	2107.77
Gas Chromatography	Fimsbactin A_TMS_9	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard non polar	2025-10-23	1209.61
Gas Chromatography	Fimsbactin A_TMS_10	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard non polar	2025-10-23	2315.94
Gas Chromatography	Fimsbactin A_TMS_11	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	741.756
Gas Chromatography	Fimsbactin A_TMS_12	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard non polar	2025-10-23	1881.84
Gas Chromatography	Fimsbactin A_TMS_13	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard non polar	2025-10-23	2168.75
Gas Chromatography	Fimsbactin A_TMS_14	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard non polar	2025-10-23	1843.95
Gas Chromatography	Fimsbactin A_TMS_15	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	2190.74
Gas Chromatography	Fimsbactin A_TMS_16	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard non polar	2025-10-23	1309.82
Gas Chromatography	Fimsbactin A_TMS_17	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard non polar	2025-10-23	752.804
Gas Chromatography	Fimsbactin A_TMS_18	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	1409.92
Gas Chromatography	Fimsbactin A_TMS_19	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	2261.5
Gas Chromatography	Fimsbactin A_TMS_20	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	2238.41
Gas Chromatography	Fimsbactin A_TMS_21	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard non polar	2025-10-23	1875.56
Gas Chromatography	Fimsbactin A_TMS_22	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard non polar	2025-10-23	1811.59
Gas Chromatography	Fimsbactin A_TMS_23	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard non polar	2025-10-23	1718.45
Gas Chromatography	Fimsbactin A_TMS_24	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard non polar	2025-10-23	2207.48
Gas Chromatography	Fimsbactin A_TMS_25	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	2462.77
Gas Chromatography	Fimsbactin A_TMS_26	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard non polar	2025-10-23	2674.23
Gas Chromatography	Fimsbactin A_TMS_27	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard non polar	2025-10-23	2266.33
Gas Chromatography	Fimsbactin A_TMS_28	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	2309.46
Gas Chromatography	Fimsbactin A_TMS_29	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard non polar	2025-10-23	2009.44
Gas Chromatography	Fimsbactin A_TMS_30	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	2027.96
Gas Chromatography	Fimsbactin A_TMS_31	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	1615.02
Gas Chromatography	Fimsbactin A_TMS_32	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard non polar	2025-10-23	2600.41
Gas Chromatography	Fimsbactin A_TMS_33	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard non polar	2025-10-23	955.365
Gas Chromatography	Fimsbactin A_TMS_34	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	1948.33
Gas Chromatography	Fimsbactin A_TMS_35	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard non polar	2025-10-23	1147.65
Gas Chromatography	Fimsbactin A_TMS_36	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	2176.76
Gas Chromatography	Fimsbactin A_TMS_37	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	1773.64
Gas Chromatography	Fimsbactin A_TMS_38	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard non polar	2025-10-23	3033.55
Gas Chromatography	Fimsbactin A_TMS_39	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	-240.748
Gas Chromatography	Fimsbactin A_TMS_40	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	2930.7
Gas Chromatography	Fimsbactin A_TMS_41	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	-245.281
Gas Chromatography	Fimsbactin A_TMS_42	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard non polar	2025-10-23	246.984
Gas Chromatography	Fimsbactin A_TMS_43	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard non polar	2025-10-23	2947.96
Gas Chromatography	Fimsbactin A_TMS_44	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	3312.56
Gas Chromatography	Fimsbactin A_TMS_45	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard non polar	2025-10-23	2388.27
Gas Chromatography	Fimsbactin A_TMS_46	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	2808.53
Gas Chromatography	Fimsbactin A_TMS_47	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	1688.17
Gas Chromatography	Fimsbactin A_TMS_48	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard non polar	2025-10-23	3060.64
Gas Chromatography	Fimsbactin A_TMS_49	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	1417.02
Gas Chromatography	Fimsbactin A_TMS_50	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	2201.61
Gas Chromatography	Fimsbactin A_TMS_51	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	2868.09
Gas Chromatography	Fimsbactin A_TMS_52	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard non polar	2025-10-23	1459.02
Gas Chromatography	Fimsbactin A_TMS_53	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	2165.19
Gas Chromatography	Fimsbactin A_TMS_54	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	860.443
Gas Chromatography	Fimsbactin A_TMS_55	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	2928.98
Gas Chromatography	Fimsbactin A_TMS_56	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)=N1	standard non polar	2025-10-23	949.718
Gas Chromatography	Fimsbactin A_TMS_1	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard polar	2025-10-23	1799.92
Gas Chromatography	Fimsbactin A_TMS_2	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard polar	2025-10-23	903.729
Gas Chromatography	Fimsbactin A_TMS_3	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard polar	2025-10-23	2367.48
Gas Chromatography	Fimsbactin A_TMS_4	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	1710.52
Gas Chromatography	Fimsbactin A_TMS_5	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard polar	2025-10-23	1848.65
Gas Chromatography	Fimsbactin A_TMS_6	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard polar	2025-10-23	2572.84
Gas Chromatography	Fimsbactin A_TMS_7	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard polar	2025-10-23	1338.55
Gas Chromatography	Fimsbactin A_TMS_8	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard polar	2025-10-23	1818.53
Gas Chromatography	Fimsbactin A_TMS_9	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard polar	2025-10-23	2889.79
Gas Chromatography	Fimsbactin A_TMS_10	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard polar	2025-10-23	2680.65
Gas Chromatography	Fimsbactin A_TMS_11	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	2760.79
Gas Chromatography	Fimsbactin A_TMS_12	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard polar	2025-10-23	2225.21
Gas Chromatography	Fimsbactin A_TMS_13	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard polar	2025-10-23	2239.38
Gas Chromatography	Fimsbactin A_TMS_14	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard polar	2025-10-23	2385.43
Gas Chromatography	Fimsbactin A_TMS_15	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	3099.39
Gas Chromatography	Fimsbactin A_TMS_16	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard polar	2025-10-23	1496.68
Gas Chromatography	Fimsbactin A_TMS_17	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard polar	2025-10-23	2931.46
Gas Chromatography	Fimsbactin A_TMS_18	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	1785.97
Gas Chromatography	Fimsbactin A_TMS_19	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	2441.91
Gas Chromatography	Fimsbactin A_TMS_20	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	2322.1
Gas Chromatography	Fimsbactin A_TMS_21	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard polar	2025-10-23	2583.23
Gas Chromatography	Fimsbactin A_TMS_22	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard polar	2025-10-23	1103.62
Gas Chromatography	Fimsbactin A_TMS_23	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard polar	2025-10-23	2286.06
Gas Chromatography	Fimsbactin A_TMS_24	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard polar	2025-10-23	2759.45
Gas Chromatography	Fimsbactin A_TMS_25	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	1601.66
Gas Chromatography	Fimsbactin A_TMS_26	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard polar	2025-10-23	1266.21
Gas Chromatography	Fimsbactin A_TMS_27	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard polar	2025-10-23	1845.67
Gas Chromatography	Fimsbactin A_TMS_28	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	2114.73
Gas Chromatography	Fimsbactin A_TMS_29	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard polar	2025-10-23	1986.12
Gas Chromatography	Fimsbactin A_TMS_30	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	2259.67
Gas Chromatography	Fimsbactin A_TMS_31	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	845.204
Gas Chromatography	Fimsbactin A_TMS_32	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard polar	2025-10-23	2272.33
Gas Chromatography	Fimsbactin A_TMS_33	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard polar	2025-10-23	3123.43
Gas Chromatography	Fimsbactin A_TMS_34	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	1246.37
Gas Chromatography	Fimsbactin A_TMS_35	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard polar	2025-10-23	2541.84
Gas Chromatography	Fimsbactin A_TMS_36	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	2751.83
Gas Chromatography	Fimsbactin A_TMS_37	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	1871.26
Gas Chromatography	Fimsbactin A_TMS_38	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard polar	2025-10-23	2753.98
Gas Chromatography	Fimsbactin A_TMS_39	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	2085.7
Gas Chromatography	Fimsbactin A_TMS_40	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	2621.47
Gas Chromatography	Fimsbactin A_TMS_41	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	1867.88
Gas Chromatography	Fimsbactin A_TMS_42	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O)=N1	standard polar	2025-10-23	1692.77
Gas Chromatography	Fimsbactin A_TMS_43	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard polar	2025-10-23	1436.03
Gas Chromatography	Fimsbactin A_TMS_44	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	2617.88
Gas Chromatography	Fimsbactin A_TMS_45	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard polar	2025-10-23	3089.03
Gas Chromatography	Fimsbactin A_TMS_46	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	2037.63
Gas Chromatography	Fimsbactin A_TMS_47	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	2657.21
Gas Chromatography	Fimsbactin A_TMS_48	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard polar	2025-10-23	1332.12
Gas Chromatography	Fimsbactin A_TMS_49	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	1773.0
Gas Chromatography	Fimsbactin A_TMS_50	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	2326.66
Gas Chromatography	Fimsbactin A_TMS_51	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O)=C1O[Si](C)(C)C)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	2401.52
Gas Chromatography	Fimsbactin A_TMS_52	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O)=N1	standard polar	2025-10-23	2640.22
Gas Chromatography	Fimsbactin A_TMS_53	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	-376.152
Gas Chromatography	Fimsbactin A_TMS_54	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	4074.25
Gas Chromatography	Fimsbactin A_TMS_55	CC(=O)N(O)CCCCN=C(O)[C@H](COC(=O)C1=CC=CC(O[Si](C)(C)C)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	2557.86
Gas Chromatography	Fimsbactin A_TMS_56	CC(=O)N(O)CCCCN=C(O[Si](C)(C)C)[C@H](COC(=O)C1=CC=CC(O)=C1O)N=C(O[Si](C)(C)C)[C@@H]1COC(C2=CC=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)=N1	standard polar	2025-10-23	3489.79

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

78440182

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585112

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 Fimsbactin A (MMDBc0007749)

MOL for #<Metabolite:0x00007f9abcf48040>

3D MOL for #<Metabolite:0x00007f9abcf48040>

3D SDF for #<Metabolite:0x00007f9abcf48040>

3D-SDF for #<Metabolite:0x00007f9abcf48040>

PDB for #<Metabolite:0x00007f9abcf48040>

3D PDB for #<Metabolite:0x00007f9abcf48040>

SMILES for #<Metabolite:0x00007f9abcf48040>

INCHI for #<Metabolite:0x00007f9abcf48040>

Structure for #<Metabolite:0x00007f9abcf48040>

3D Structure for #<Metabolite:0x00007f9abcf48040>