MiMeDB: Showing metabocard for Oxysporidinone (MMDBc0006813)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 00:12:34 UTC

Update Date

2022-08-31 06:26:10 UTC

Metabolite ID

MMDBc0006813

Metabolite Identification

Common Name

Oxysporidinone

Description

5-(1,2-dihydroxy-4-oxocyclohexyl)-3-[6-(4,6-dimethyloct-2-en-2-yl)-5-methyloxan-2-yl]-4-hydroxy-1-methyl-1,2-dihydropyridin-2-one belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. 5-(1,2-dihydroxy-4-oxocyclohexyl)-3-[6-(4,6-dimethyloct-2-en-2-yl)-5-methyloxan-2-yl]-4-hydroxy-1-methyl-1,2-dihydropyridin-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 04121514032D          

 35 37  0  0  0  0            999 V2000
   -4.2805    3.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    3.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    3.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    2.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    3.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    3.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    2.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082    3.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    3.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    2.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    3.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    4.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    4.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    4.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    3.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    3.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    2.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    5.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    6.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    5.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    6.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    7.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    6.8308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    7.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    6.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    5.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    7.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    7.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    6.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    6.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311    6.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    7.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240    7.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418    8.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END


  Mrv0541 04121514032D          

 35 37  0  0  0  0            999 V2000
   -4.2805    3.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    3.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    3.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    2.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    3.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    3.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    2.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082    3.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    3.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    2.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    3.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    4.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    4.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    4.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    3.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    3.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    2.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    5.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    6.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    5.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    6.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    7.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    6.8308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    7.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    6.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    5.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    7.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    7.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    6.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    6.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311    6.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    7.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240    7.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418    8.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0006813

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)CC(C)C=C(C)C1OC(CCC1C)C1=C(O)C(=CN(C)C1=O)C1(O)CCC(=O)CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H43NO6/c1-7-16(2)12-17(3)13-19(5)26-18(4)8-9-22(35-26)24-25(32)21(15-29(6)27(24)33)28(34)11-10-20(30)14-23(28)31/h13,15-18,22-23,26,31-32,34H,7-12,14H2,1-6H3

> <INCHI_KEY>
CYNJYGDSSURTLH-UHFFFAOYSA-N

> <FORMULA>
C28H43NO6

> <MOLECULAR_WEIGHT>
489.653

> <EXACT_MASS>
489.309038109

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.381959988930085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(1,2-dihydroxy-4-oxocyclohexyl)-3-[6-(4,6-dimethyloct-2-en-2-yl)-5-methyloxan-2-yl]-4-hydroxy-1-methyl-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.2352777659999976

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.012913249728335

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.602608166693258

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5536506644602768

> <JCHEM_POLAR_SURFACE_AREA>
107.3

> <JCHEM_REFRACTIVITY>
137.10009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(1,2-dihydroxy-4-oxocyclohexyl)-3-[6-(4,6-dimethyloct-2-en-2-yl)-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      -7.990   5.821   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.657   6.591   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.323   5.821   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.323   4.281   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.989   6.591   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.656   5.821   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.656   4.281   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.322   6.591   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.012   5.821   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.012   4.281   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.345   6.591   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.345   8.131   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.679   8.901   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.013   8.131   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.013   6.591   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.679   5.821   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.679   4.281   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.679  10.441   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.345  11.211   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.012  10.441   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.345  12.751   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.679  13.521   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       4.013  12.751   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.346  13.521   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.013  11.211   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.346  10.441   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.012  13.521   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.002  14.700   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.515  12.074   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.032  11.806   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.021  12.986   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.538  12.719   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.495  14.433   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.978  14.700   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.451  16.148   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   13   19   25                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   18   26                                                  
CONECT   26   25                                                            
CONECT   27   21   28   29   34                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   27   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

Synonyms

Not Available

Molecular Formula

C₂₈H₄₃NO₆

Average Mass

489.653

Monoisotopic Mass

489.309038109

IUPAC Name

5-(1,2-dihydroxy-4-oxocyclohexyl)-3-[6-(4,6-dimethyloct-2-en-2-yl)-5-methyloxan-2-yl]-4-hydroxy-1-methyl-1,2-dihydropyridin-2-one

Traditional Name

5-(1,2-dihydroxy-4-oxocyclohexyl)-3-[6-(4,6-dimethyloct-2-en-2-yl)-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one

CAS Registry Number

Not Available

SMILES

CCC(C)CC(C)C=C(C)C1OC(CCC1C)C1=C(O)C(=CN(C)C1=O)C1(O)CCC(=O)CC1O

InChI Identifier

InChI=1S/C28H43NO6/c1-7-16(2)12-17(3)13-19(5)26-18(4)8-9-22(35-26)24-25(32)21(15-29(6)27(24)33)28(34)11-10-20(30)14-23(28)31/h13,15-18,22-23,26,31-32,34H,7-12,14H2,1-6H3

InChI Key

CYNJYGDSSURTLH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Monoterpenoid
Aromatic monoterpenoid
Monocyclic monoterpenoid
Pyridinone
Dihydropyridine
Hydroxypyridine
Oxane
Pyridine
Hydropyridine
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Heteroaromatic compound
Cyclic ketone
1,2-diol
Secondary alcohol
Lactam
Ketone
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organonitrogen 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	0.024 g/L	ALOGPS
logP	3.13	ALOGPS
logP	3.24	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.6	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	107.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	137.1 m³·mol⁻¹	ChemAxon
Polarizability	55.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
Eukaryota/Fungi	Ascomycota	2	Human sputum; Human feces	Metabolic reconstruction

Exposure Sources

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

76168558

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 Oxysporidinone (MMDBc0006813)

MOL for #<Metabolite:0x00007fdb709cd7b0>

3D MOL for #<Metabolite:0x00007fdb709cd7b0>

3D SDF for #<Metabolite:0x00007fdb709cd7b0>

3D-SDF for #<Metabolite:0x00007fdb709cd7b0>

PDB for #<Metabolite:0x00007fdb709cd7b0>

3D PDB for #<Metabolite:0x00007fdb709cd7b0>

SMILES for #<Metabolite:0x00007fdb709cd7b0>

INCHI for #<Metabolite:0x00007fdb709cd7b0>

Structure for #<Metabolite:0x00007fdb709cd7b0>

3D Structure for #<Metabolite:0x00007fdb709cd7b0>