MiMeDB: Showing metabocard for AI-77-B (MMDBc0010199)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 02:27:17 UTC

Update Date

2025-10-07 16:05:42 UTC

Metabolite ID

MMDBc0010199

Metabolite Identification

Common Name

AI-77-B

Description

AI-77-B is a microbial metabolite classified as an isocoumarin, derived from the marine fungus Alternaria tenuis Sg17-1. This compound has garnered attention due to its potent gastroprotective and antiulcerogenic properties, as highlighted in various studies. The asymmetric total synthesis of AI-77-B has been described, showcasing its enantioselective synthesis and the use of dihydroisocoumarin and hydroxy amino acid moieties to achieve optically active forms (PMID:30393460 ). Additionally, efficient and highly stereoselective synthetic routes have been reported, including a Diels-Alder based strategy for the synthesis of the dihydroisocoumarin fragment (PMID:30422131 ). The synthesis processes often involve regiospecific reactions and copper-mediated cross-coupling techniques, emphasizing the complexity and significance of AI-77-B in medicinal chemistry (PMID:11667183 ). Overall, AI-77-B represents a notable example of a natural product with promising therapeutic applications, particularly in gastrointestinal health.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152104272D          

 35 36  0  0  1  0            999 V2000
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    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
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    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
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13  5  2  0  0  0  0
 14  7  1  0  0  0  0
 14 12  1  1  0  0  0
 15  8  1  0  0  0  0
 16 10  2  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 11 21  1  1  0  0  0
 12 22  1  1  0  0  0
 22 19  2  0  0  0  0
 23 13  1  0  0  0  0
 24 15  2  0  0  0  0
 25 15  1  0  0  0  0
 17 26  1  6  0  0  0
 18 27  1  1  0  0  0
 19 28  1  4  0  0  0
 29 20  2  0  0  0  0
 30 14  1  0  0  0  0
 30 20  1  0  0  0  0
 11 31  1  1  0  0  0
 12 32  1  1  0  0  0
 14 33  1  6  0  0  0
 17 34  1  6  0  0  0
 18 35  1  1  0  0  0
M  END


  Mrv1652305152104272D          

 35 36  0  0  1  0            999 V2000
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    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
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    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
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13  5  2  0  0  0  0
 14  7  1  0  0  0  0
 14 12  1  1  0  0  0
 15  8  1  0  0  0  0
 16 10  2  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 11 21  1  1  0  0  0
 12 22  1  1  0  0  0
 22 19  2  0  0  0  0
 23 13  1  0  0  0  0
 24 15  2  0  0  0  0
 25 15  1  0  0  0  0
 17 26  1  6  0  0  0
 18 27  1  1  0  0  0
 19 28  1  4  0  0  0
 29 20  2  0  0  0  0
 30 14  1  0  0  0  0
 30 20  1  0  0  0  0
 11 31  1  1  0  0  0
 12 32  1  1  0  0  0
 14 33  1  6  0  0  0
 17 34  1  6  0  0  0
 18 35  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010199

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](N)(CC(O)=O)[C@]([H])(O)[C@]([H])(O)C(O)=N[C@@]([H])(CC(C)C)[C@]1([H])CC2=C(C(=O)O1)C(O)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O8/c1-9(2)6-12(22-19(28)18(27)17(26)11(21)8-15(24)25)14-7-10-4-3-5-13(23)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,23,26-27H,6-8,21H2,1-2H3,(H,22,28)(H,24,25)/t11-,12-,14-,17-,18-/m0/s1

> <INCHI_KEY>
LOXFXXGTOVWWQV-YKRRISCLSA-N

> <FORMULA>
C20H28N2O8

> <MOLECULAR_WEIGHT>
424.45

> <EXACT_MASS>
424.18456587

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.54713680244351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,5S)-3-amino-4,5-dihydroxy-5-{[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]-C-hydroxycarbonimidoyl}pentanoic acid

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-1.4472113878420705

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.86388049785561

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.273223375729504

> <JCHEM_PKA_STRONGEST_BASIC>
9.324263452661985

> <JCHEM_POLAR_SURFACE_AREA>
182.89999999999998

> <JCHEM_REFRACTIVITY>
104.86569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,5S)-3-amino-4,5-dihydroxy-5-{[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]-C-hydroxycarbonimidoyl}pentanoic 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      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -1.334   8.470   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0       2.667   7.700   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.001  10.010   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.667   7.700   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.334   5.390   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.000   7.700   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    4    5                                                       
CONECT    4    3   10                                                       
CONECT    5    3   13                                                       
CONECT    6    9   12                                                       
CONECT    7   10   14                                                       
CONECT    8   11   15                                                       
CONECT    9    1    2    6                                                  
CONECT   10    4    7   16                                                  
CONECT   11    8   17   21   31                                             
CONECT   12    6   14   22   32                                             
CONECT   13    5   16   23                                                  
CONECT   14    7   12   30   33                                             
CONECT   15    8   24   25                                                  
CONECT   16   10   13   20                                                  
CONECT   17   11   18   26   34                                             
CONECT   18   17   19   27   35                                             
CONECT   19   18   22   28                                                  
CONECT   20   16   29   30                                                  
CONECT   21   11                                                            
CONECT   22   12   19                                                       
CONECT   23   13                                                            
CONECT   24   15                                                            
CONECT   25   15                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   14   20                                                       
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   14                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

Synonyms

Value	Source
AI-77-b	MeSH
6-((1-(3,4-Dihydro-8-hydroxy-1-oxo-1H-2-benzopyran-3-yl)-3-methylbutyl)amino)-4,5-dihydroxy-6-oxo-3-ammoniohexanoate	MeSH
AI 77-b	MeSH

Molecular Formula

C₂₀H₂₈N₂O₈

Average Mass

424.45

Monoisotopic Mass

424.18456587

IUPAC Name

(3S,4S,5S)-3-amino-4,5-dihydroxy-5-{[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]-C-hydroxycarbonimidoyl}pentanoic acid

Traditional Name

(3S,4S,5S)-3-amino-4,5-dihydroxy-5-{[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]-C-hydroxycarbonimidoyl}pentanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CC(O)=O)[C@]([H])(O)[C@]([H])(O)C(O)=N[C@@]([H])(CC(C)C)[C@]1([H])CC2=C(C(=O)O1)C(O)=CC=C2

InChI Identifier

InChI=1S/C20H28N2O8/c1-9(2)6-12(22-19(28)18(27)17(26)11(21)8-15(24)25)14-7-10-4-3-5-13(23)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,23,26-27H,6-8,21H2,1-2H3,(H,22,28)(H,24,25)/t11-,12-,14-,17-,18-/m0/s1

InChI Key

LOXFXXGTOVWWQV-YKRRISCLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
2-benzopyran
Isochromane
Benzopyran
Medium-chain hydroxy acid
Medium-chain fatty acid
1-hydroxy-4-unsubstituted benzenoid
Amino fatty acid
1-hydroxy-2-unsubstituted benzenoid
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Fatty acyl
Dicarboxylic acid or derivatives
Monosaccharide
N-acyl-amine
Fatty acid
Fatty amide
Benzenoid
1,3-aminoalcohol
Vinylogous acid
Carboxamide group
Carboxylic acid ester
Lactone
Secondary alcohol
Secondary carboxylic acid amide
1,2-aminoalcohol
Amino acid
1,2-diol
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Organooxygen compound
Carbonyl group
Primary amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Alcohol
Organonitrogen compound
Organopnictogen compound
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	0.5 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-1.4	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	9.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	182.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	104.87 m³·mol⁻¹	ChemAxon
Polarizability	41.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Microbial Pathways

Pathways

This table shows at most 5 pathways. For the full list of associated pathways:

See All Associated Bacterial Pathways

Name	SMPDB/PathBank	Species

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	Firmicutes	1		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

170791

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

197216

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 AI-77-B (MMDBc0010199)

MOL for #<Metabolite:0x00007f2ad4af7548>

3D MOL for #<Metabolite:0x00007f2ad4af7548>

3D SDF for #<Metabolite:0x00007f2ad4af7548>

3D-SDF for #<Metabolite:0x00007f2ad4af7548>

PDB for #<Metabolite:0x00007f2ad4af7548>

3D PDB for #<Metabolite:0x00007f2ad4af7548>

SMILES for #<Metabolite:0x00007f2ad4af7548>

INCHI for #<Metabolite:0x00007f2ad4af7548>

Structure for #<Metabolite:0x00007f2ad4af7548>

3D Structure for #<Metabolite:0x00007f2ad4af7548>