MiMeDB: Showing metabocard for Fimsbactin B (MMDBc0008815)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:32:28 UTC

Update Date

2022-08-31 06:29:04 UTC

Metabolite ID

MMDBc0008815

Metabolite Identification

Common Name

Fimsbactin B

Description

Fimsbactin B 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. Based on a literature review a small amount of articles have been published on Fimsbactin B.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152103322D          

 45 47  0  0  1  0            999 V2000
    3.7831   -2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -3.7894    0.0000 C   0  0  2  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
    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
    2.8579   -4.1250    0.0000 C   0  0  1  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
    2.1434   -1.2375    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
    2.9704   -3.2703    0.0000 H   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
  4  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 14  1  1  1  0  0  0
 15  2  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 13  1  0  0  0  0
 19  9  2  0  0  0  0
 20 10  2  0  0  0  0
 21 14  1  0  0  0  0
 22 16  2  0  0  0  0
 22 19  1  0  0  0  0
 23 17  2  0  0  0  0
 23 20  1  0  0  0  0
 24 18  1  0  0  0  0
 21 25  1  6  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 11  1  4  0  0  0
 28 24  2  0  0  0  0
 18 29  1  1  0  0  0
 29 25  2  0  0  0  0
 30 21  1  0  0  0  0
 30 26  2  0  0  0  0
 31 12  1  0  0  0  0
 31 15  1  0  0  0  0
 32 15  2  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 25 38  1  4  0  0  0
 39 27  2  0  0  0  0
 40 31  1  0  0  0  0
 41 13  1  0  0  0  0
 41 27  1  0  0  0  0
 42 14  1  0  0  0  0
 42 26  1  0  0  0  0
 14 43  1  6  0  0  0
 18 44  1  1  0  0  0
 21 45  1  1  0  0  0
M  END


  Mrv1652305152103322D          

 45 47  0  0  1  0            999 V2000
    3.7831   -2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -3.7894    0.0000 C   0  0  2  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
    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
    2.8579   -4.1250    0.0000 C   0  0  1  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
    2.1434   -1.2375    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
    2.9704   -3.2703    0.0000 H   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
  4  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 14  1  1  1  0  0  0
 15  2  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 13  1  0  0  0  0
 19  9  2  0  0  0  0
 20 10  2  0  0  0  0
 21 14  1  0  0  0  0
 22 16  2  0  0  0  0
 22 19  1  0  0  0  0
 23 17  2  0  0  0  0
 23 20  1  0  0  0  0
 24 18  1  0  0  0  0
 21 25  1  6  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 11  1  4  0  0  0
 28 24  2  0  0  0  0
 18 29  1  1  0  0  0
 29 25  2  0  0  0  0
 30 21  1  0  0  0  0
 30 26  2  0  0  0  0
 31 12  1  0  0  0  0
 31 15  1  0  0  0  0
 32 15  2  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 25 38  1  4  0  0  0
 39 27  2  0  0  0  0
 40 31  1  0  0  0  0
 41 13  1  0  0  0  0
 41 27  1  0  0  0  0
 42 14  1  0  0  0  0
 42 26  1  0  0  0  0
 14 43  1  6  0  0  0
 18 44  1  1  0  0  0
 21 45  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0008815

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H32N4O11/c1-14-21(30-26(42-14)16-7-5-9-19(33)22(16)35)25(38)29-18(24(37)28-11-3-4-12-31(40)15(2)32)13-41-27(39)17-8-6-10-20(34)23(17)36/h5-10,14,18,21,33-36,40H,3-4,11-13H2,1-2H3,(H,28,37)(H,29,38)/t14-,18+,21+/m1/s1

> <INCHI_KEY>
UEUUKYCTOZDARB-IBZMOEQTSA-N

> <FORMULA>
C27H32N4O11

> <MOLECULAR_WEIGHT>
588.57

> <EXACT_MASS>
588.206757866

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
59.89445200681324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
0.9191376841379612

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.9637741903709136

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.058106074275

> <JCHEM_PKA_STRONGEST_BASIC>
11.48826158335696

> <JCHEM_POLAR_SURFACE_AREA>
234.52999999999994

> <JCHEM_REFRACTIVITY>
146.60290000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(2,3-dihydroxybenzoyloxy)-2-({[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-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       7.062  -5.567   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.786 -12.526   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.160 -11.120   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.881 -13.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -4.620   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       6.742  -7.074   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.628 -10.959   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -4.620   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       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.723 -12.204   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.002  -9.552   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       5.496  -9.232   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      -6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.444 -14.857   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.192 -12.044   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -6.668  -6.930   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  O   UNK     0       7.772  -8.218   0.000  0.00  0.00           O+0
HETATM   43  H   UNK     0       5.545  -6.104   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.043  -8.539   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3    4   11                                                       
CONECT    4    3   12                                                       
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    5   16                                                       
CONECT    8    6   17                                                       
CONECT    9    5   19                                                       
CONECT   10    6   20                                                       
CONECT   11    3   28                                                       
CONECT   12    4   31                                                       
CONECT   13   18   41                                                       
CONECT   14    1   21   42   43                                             
CONECT   15    2   31   32                                                  
CONECT   16    7   22   26                                                  
CONECT   17    8   23   27                                                  
CONECT   18   13   24   29   44                                             
CONECT   19    9   22   33                                                  
CONECT   20   10   23   34                                                  
CONECT   21   14   25   30   45                                             
CONECT   22   16   19   35                                                  
CONECT   23   17   20   36                                                  
CONECT   24   18   28   37                                                  
CONECT   25   21   29   38                                                  
CONECT   26   16   30   42                                                  
CONECT   27   17   39   41                                                  
CONECT   28   11   24                                                       
CONECT   29   18   25                                                       
CONECT   30   21   26                                                       
CONECT   31   12   15   40                                                  
CONECT   32   15                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   27                                                            
CONECT   40   31                                                            
CONECT   41   13   27                                                       
CONECT   42   14   26                                                       
CONECT   43   14                                                            
CONECT   44   18                                                            
CONECT   45   21                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₃₂N₄O₁₁

Average Mass

588.57

Monoisotopic Mass

588.206757866

IUPAC Name

(2S)-3-(2,3-dihydroxybenzoyloxy)-2-({[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-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,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-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])N=C(O[C@]1([H])C)C1=C(O)C(O)=CC=C1)C(O)=NCCCCN(O)C(C)=O

InChI Identifier

InChI=1S/C27H32N4O11/c1-14-21(30-26(42-14)16-7-5-9-19(33)22(16)35)25(38)29-18(24(37)28-11-3-4-12-31(40)15(2)32)13-41-27(39)17-8-6-10-20(34)23(17)36/h5-10,14,18,21,33-36,40H,3-4,11-13H2,1-2H3,(H,28,37)(H,29,38)/t14-,18+,21+/m1/s1

InChI Key

UEUUKYCTOZDARB-IBZMOEQTSA-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	0.048 g/L	ALOGPS
logP	1.79	ALOGPS
logP	0.92	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-5.1	ChemAxon
pKa (Strongest Basic)	11.49	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	146.6 m³·mol⁻¹	ChemAxon
Polarizability	59.89 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

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

Metabolic Reactions

Not Available

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	Proteobacteria	1	Human	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	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

78440211

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585419

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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 B (MMDBc0008815)

MOL for #<Metabolite:0x00007fecee2c9858>

3D MOL for #<Metabolite:0x00007fecee2c9858>

3D SDF for #<Metabolite:0x00007fecee2c9858>

3D-SDF for #<Metabolite:0x00007fecee2c9858>

PDB for #<Metabolite:0x00007fecee2c9858>

3D PDB for #<Metabolite:0x00007fecee2c9858>

SMILES for #<Metabolite:0x00007fecee2c9858>

INCHI for #<Metabolite:0x00007fecee2c9858>

Structure for #<Metabolite:0x00007fecee2c9858>

3D Structure for #<Metabolite:0x00007fecee2c9858>