MiMeDB: Showing metabocard for Mirilactam B (MMDBc0017407)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:47:47 UTC

Update Date

2022-08-31 06:42:24 UTC

Metabolite ID

MMDBc0017407

Metabolite Identification

Common Name

Mirilactam B

Description

Mirilactam B belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Based on a literature review very few articles have been published on Mirilactam B.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152109472D          

 36 36  0  0  1  0            999 V2000
    1.7862   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9296    1.8562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5006   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2151    0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0730    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    2.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  4  2  0  0  0  0
  5 11  1  4  0  0  0
 13 12  1  4  0  0  0
  8 14  1  4  0  0  0
 15 12  2  0  0  0  0
  9 16  1  4  0  0  0
 10 17  1  4  0  0  0
 18 13  2  0  0  0  0
 19 11  2  0  0  0  0
 22  1  1  4  0  0  0
 22 14  2  0  0  0  0
 15 22  1  4  0  0  0
 23  2  1  1  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 18  1  0  0  0  0
 25 21  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 19 27  1  4  0  0  0
 28 23  1  0  0  0  0
 28 27  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 26 31  1  1  0  0  0
 32 27  2  0  0  0  0
 23 33  1  6  0  0  0
 24 34  1  6  0  0  0
 25 35  1  6  0  0  0
 26 36  1  6  0  0  0
M  END


  Mrv1652305152109472D          

 36 36  0  0  1  0            999 V2000
    1.7862   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9296    1.8562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5006   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2151    0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0730    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    2.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  4  2  0  0  0  0
  5 11  1  4  0  0  0
 13 12  1  4  0  0  0
  8 14  1  4  0  0  0
 15 12  2  0  0  0  0
  9 16  1  4  0  0  0
 10 17  1  4  0  0  0
 18 13  2  0  0  0  0
 19 11  2  0  0  0  0
 22  1  1  4  0  0  0
 22 14  2  0  0  0  0
 15 22  1  4  0  0  0
 23  2  1  1  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 18  1  0  0  0  0
 25 21  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 19 27  1  4  0  0  0
 28 23  1  0  0  0  0
 28 27  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 26 31  1  1  0  0  0
 32 27  2  0  0  0  0
 23 33  1  6  0  0  0
 24 34  1  6  0  0  0
 25 35  1  6  0  0  0
 26 36  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0017407

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(C)CC=CC=CC=C(C)C=CC=C[C@]([H])(O)C[C@]([H])(O)C[C@]([H])(O)CC=CC=CC=CC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C27H37NO4/c1-22-14-8-6-7-9-16-23(2)28-27(32)19-11-5-3-4-10-17-24(29)20-26(31)21-25(30)18-13-12-15-22/h3-15,18-19,23-26,29-31H,16-17,20-21H2,1-2H3,(H,28,32)/t23-,24+,25-,26+/m0/s1

> <INCHI_KEY>
UGEFTPDLHPVPKD-ROXDYWFKSA-N

> <FORMULA>
C27H37NO4

> <MOLECULAR_WEIGHT>
439.596

> <EXACT_MASS>
439.272258675

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
52.09354071195487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,12R,14R,26S)-10,12,14-trihydroxy-19,26-dimethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
2.7308047229999994

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.032158333571424

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.486375428947653

> <JCHEM_PKA_STRONGEST_BASIC>
-0.18240245411324751

> <JCHEM_POLAR_SURFACE_AREA>
89.78999999999999

> <JCHEM_REFRACTIVITY>
141.25650000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,12R,14R,26S)-10,12,14-trihydroxy-19,26-dimethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one

> <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       3.334  -8.085   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.336  -1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.336   5.775   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.003   5.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.670   5.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.335  -5.775   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.335  -4.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.002  -6.545   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.669  -3.465   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.669   5.775   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.670   3.465   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.001  -4.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.334  -3.465   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.668  -5.775   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.001  -5.775   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.669  -1.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.335   5.005   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.334  -1.925   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.336   2.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.002   2.695   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.668   0.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.334  -6.545   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.003  -1.155   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.335   3.465   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.668  -1.155   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.002   1.155   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.336   1.155   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      10.003   0.385   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0       8.669   2.695   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.002  -1.925   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       7.335   0.385   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.670   0.385   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0      10.003  -2.695   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       8.669   4.235   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.002  -0.385   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.335   1.925   0.000  0.00  0.00           H+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3    4    5                                                       
CONECT    4    3   10                                                       
CONECT    5    3   11                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   14                                                       
CONECT    9    7   16                                                       
CONECT   10    4   17                                                       
CONECT   11    5   19                                                       
CONECT   12   13   15                                                       
CONECT   13   12   18                                                       
CONECT   14    8   22                                                       
CONECT   15   12   22                                                       
CONECT   16    9   23                                                       
CONECT   17   10   24                                                       
CONECT   18   13   25                                                       
CONECT   19   11   27                                                       
CONECT   20   24   26                                                       
CONECT   21   25   26                                                       
CONECT   22    1   14   15                                                  
CONECT   23    2   16   28   33                                             
CONECT   24   17   20   29   34                                             
CONECT   25   18   21   30   35                                             
CONECT   26   20   21   31   36                                             
CONECT   27   19   28   32                                                  
CONECT   28   23   27                                                       
CONECT   29   24                                                            
CONECT   30   25                                                            
CONECT   31   26                                                            
CONECT   32   27                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35   25                                                            
CONECT   36   26                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₃₇NO₄

Average Mass

439.596

Monoisotopic Mass

439.272258675

IUPAC Name

(10R,12R,14R,26S)-10,12,14-trihydroxy-19,26-dimethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one

Traditional Name

(10R,12R,14R,26S)-10,12,14-trihydroxy-19,26-dimethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one

CAS Registry Number

Not Available

SMILES

[H][C@]1(C)CC=CC=CC=C(C)C=CC=C[C@]([H])(O)C[C@]([H])(O)C[C@]([H])(O)CC=CC=CC=CC(=O)N1

InChI Identifier

InChI=1S/C27H37NO4/c1-22-14-8-6-7-9-16-23(2)28-27(32)19-11-5-3-4-10-17-24(29)20-26(31)21-25(30)18-13-12-15-22/h3-15,18-19,23-26,29-31H,16-17,20-21H2,1-2H3,(H,28,32)/t23-,24+,25-,26+/m0/s1

InChI Key

UGEFTPDLHPVPKD-ROXDYWFKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Carboxamide group
Lactam
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Azacycle
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
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	0.011 g/L	ALOGPS
logP	3.74	ALOGPS
logP	2.73	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.49	ChemAxon
pKa (Strongest Basic)	-0.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	89.79 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	141.26 m³·mol⁻¹	ChemAxon
Polarizability	52.09 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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	Actinobacteria	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587895

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 Mirilactam B (MMDBc0017407)

MOL for #<Metabolite:0x00007fece00d46f0>

3D MOL for #<Metabolite:0x00007fece00d46f0>

3D SDF for #<Metabolite:0x00007fece00d46f0>

3D-SDF for #<Metabolite:0x00007fece00d46f0>

PDB for #<Metabolite:0x00007fece00d46f0>

3D PDB for #<Metabolite:0x00007fece00d46f0>

SMILES for #<Metabolite:0x00007fece00d46f0>

INCHI for #<Metabolite:0x00007fece00d46f0>

Structure for #<Metabolite:0x00007fece00d46f0>

3D Structure for #<Metabolite:0x00007fece00d46f0>