MiMeDB: Showing metabocard for Bacillithiol (MMDBc0002474)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 20:50:25 UTC

Update Date

2022-08-31 06:19:25 UTC

Metabolite ID

MMDBc0002474

Metabolite Identification

Common Name

Bacillithiol

Description

(2S)-2-[(3-{[(2R)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]butanedioic acid belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. Based on a literature review very few articles have been published on (2S)-2-[(3-{[(2R)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]butanedioic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142122502D          

 33 33  0  0  1  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  1  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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    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
    0.7145    3.7125    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
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    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
   -2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
  4 14  1  6  0  0  0
 15  8  1  4  0  0  0
 15 11  2  0  0  0  0
 16  2  1  0  0  0  0
 17  7  2  0  0  0  0
 18  7  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 23 12  1  0  0  0  0
  5 24  1  1  0  0  0
 24 13  1  0  0  0  0
 25  6  1  0  0  0  0
 25 13  1  0  0  0  0
 26  3  1  0  0  0  0
  4 27  1  6  0  0  0
  5 28  1  1  0  0  0
 29  6  1  0  0  0  0
 30  8  1  0  0  0  0
 31  9  1  0  0  0  0
 32 10  1  0  0  0  0
 33 13  1  0  0  0  0
M  END


  Mrv1652305142122502D          

 33 33  0  0  1  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  1  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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    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
    0.7145    3.7125    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
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    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
   -2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
  4 14  1  6  0  0  0
 15  8  1  4  0  0  0
 15 11  2  0  0  0  0
 16  2  1  0  0  0  0
 17  7  2  0  0  0  0
 18  7  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 23 12  1  0  0  0  0
  5 24  1  1  0  0  0
 24 13  1  0  0  0  0
 25  6  1  0  0  0  0
 25 13  1  0  0  0  0
 26  3  1  0  0  0  0
  4 27  1  6  0  0  0
  5 28  1  1  0  0  0
 29  6  1  0  0  0  0
 30  8  1  0  0  0  0
 31  9  1  0  0  0  0
 32 10  1  0  0  0  0
 33 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0002474

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](N)(CS)C(O)=NC1([H])C([H])(O)C([H])(O)C([H])(CO)OC1([H])O[C@@]([H])(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N2O10S/c14-4(3-26)11(21)15-8-10(20)9(19)6(2-16)25-13(8)24-5(12(22)23)1-7(17)18/h4-6,8-10,13,16,19-20,26H,1-3,14H2,(H,15,21)(H,17,18)(H,22,23)/t4-,5-,6?,8?,9?,10?,13?/m0/s1

> <INCHI_KEY>
UHNHELGKNQMNGF-SURZGAOXSA-N

> <FORMULA>
C13H22N2O10S

> <MOLECULAR_WEIGHT>
398.38

> <EXACT_MASS>
398.09951609

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.64048507776784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(3-{[(2R)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]butanedioic acid

> <ALOGPS_LOGP>
-2.90

> <JCHEM_LOGP>
-5.165990715361076

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5954155436464457

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8514852590008384

> <JCHEM_PKA_STRONGEST_BASIC>
9.105133029170927

> <JCHEM_POLAR_SURFACE_AREA>
212.35999999999996

> <JCHEM_REFRACTIVITY>
84.4914

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(3-{[(2R)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -4.001   2.310   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0      -6.668  -2.310   0.000  0.00  0.00           S+0
HETATM   27  H   UNK     0      -6.668   0.770   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.334   5.390   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.335   7.700   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.335   3.080   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      -6.668   5.390   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.001   5.390   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1    5    7                                                       
CONECT    2    6   16                                                       
CONECT    3    4   26                                                       
CONECT    4    3   11   14   27                                             
CONECT    5    1   12   24   28                                             
CONECT    6    2    9   25   29                                             
CONECT    7    1   17   18                                                  
CONECT    8   10   13   15   30                                             
CONECT    9    6   10   19   31                                             
CONECT   10    8    9   20   32                                             
CONECT   11    4   15   21                                                  
CONECT   12    5   22   23                                                  
CONECT   13    8   24   25   33                                             
CONECT   14    4                                                            
CONECT   15    8   11                                                       
CONECT   16    2                                                            
CONECT   17    7                                                            
CONECT   18    7                                                            
CONECT   19    9                                                            
CONECT   20   10                                                            
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   12                                                            
CONECT   24    5   13                                                       
CONECT   25    6   13                                                       
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32   10                                                            
CONECT   33   13                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

Synonyms

Value	Source
(2S)-2-[(3-{[(2R)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]butanedioate	Generator
(2S)-2-[(3-{[(2R)-2-amino-1-hydroxy-3-sulphanylpropylidene]amino}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]butanedioate	Generator
(2S)-2-[(3-{[(2R)-2-amino-1-hydroxy-3-sulphanylpropylidene]amino}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]butanedioic acid	Generator

Molecular Formula

C₁₃H₂₂N₂O₁₀S

Average Mass

398.38

Monoisotopic Mass

398.09951609

IUPAC Name

(2S)-2-[(3-{[(2R)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]butanedioic acid

Traditional Name

(2S)-2-[(3-{[(2R)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]butanedioic acid

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CS)C(O)=NC1([H])C([H])(O)C([H])(O)C([H])(CO)OC1([H])O[C@@]([H])(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C13H22N2O10S/c14-4(3-26)11(21)15-8-10(20)9(19)6(2-16)25-13(8)24-5(12(22)23)1-7(17)18/h4-6,8-10,13,16,19-20,26H,1-3,14H2,(H,15,21)(H,17,18)(H,22,23)/t4-,5-,6?,8?,9?,10?,13?/m0/s1

InChI Key

UHNHELGKNQMNGF-SURZGAOXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
N-acyl-alpha-hexosamine
Alpha-amino acid amide
Cysteine or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Alpha-amino acid or derivatives
Heterocyclic fatty acid
Hydroxy fatty acid
Sugar acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Monosaccharide
Oxane
Secondary alcohol
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Organoheterocyclic compound
Alkylthiol
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Acetal
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Primary aliphatic amine
Amine
Organopnictogen compound
Organosulfur compound
Organic nitrogen compound
Primary alcohol
Primary amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	8.53 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-5.2	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	2.85	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	212.36 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	84.49 m³·mol⁻¹	ChemAxon
Polarizability	36.64 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	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

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	Deinococcus-thermus	1		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

78445381

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583567

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 Bacillithiol (MMDBc0002474)

MOL for #<Metabolite:0x00007fecf5603ad0>

3D MOL for #<Metabolite:0x00007fecf5603ad0>

3D SDF for #<Metabolite:0x00007fecf5603ad0>

3D-SDF for #<Metabolite:0x00007fecf5603ad0>

PDB for #<Metabolite:0x00007fecf5603ad0>

3D PDB for #<Metabolite:0x00007fecf5603ad0>

SMILES for #<Metabolite:0x00007fecf5603ad0>

INCHI for #<Metabolite:0x00007fecf5603ad0>

Structure for #<Metabolite:0x00007fecf5603ad0>

3D Structure for #<Metabolite:0x00007fecf5603ad0>