MiMeDB: Showing metabocard for deaminohydroxyblasticidin S (MMDBc0055887)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:09:50 UTC

Update Date

2022-08-12 20:09:28 UTC

Metabolite ID

MMDBc0055887

Metabolite Identification

Common Name

deaminohydroxyblasticidin S

Description

Q27124867 belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on Q27124867.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222092D          

 34 35  0  0  1  0            999 V2000
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  1  0  0  0
 18  9  1  0  0  0  0
 19 16  2  0  0  0  0
 20 16  1  0  0  0  0
 10 21  1  6  0  0  0
 21 12  2  0  0  0  0
 22 11  2  0  0  0  0
 22 17  1  0  0  0  0
 23  1  1  0  0  0  0
 23  6  1  0  0  0  0
 23 16  1  0  0  0  0
 24  7  1  0  0  0  0
 13 24  1  1  0  0  0
 24 17  1  0  0  0  0
 25 11  1  0  0  0  0
 12 26  1  4  0  0  0
 27 15  2  0  0  0  0
 28 15  1  0  0  0  0
 29 17  2  0  0  0  0
 30 13  1  0  0  0  0
 30 14  1  0  0  0  0
 31  9  1  0  0  0  0
 10 32  1  1  0  0  0
 13 33  1  6  0  0  0
 14 34  1  6  0  0  0
M  CHG  1  18   1
M  END


  Mrv1652306172222092D          

 34 35  0  0  1  0            999 V2000
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  1  0  0  0
 18  9  1  0  0  0  0
 19 16  2  0  0  0  0
 20 16  1  0  0  0  0
 10 21  1  6  0  0  0
 21 12  2  0  0  0  0
 22 11  2  0  0  0  0
 22 17  1  0  0  0  0
 23  1  1  0  0  0  0
 23  6  1  0  0  0  0
 23 16  1  0  0  0  0
 24  7  1  0  0  0  0
 13 24  1  1  0  0  0
 24 17  1  0  0  0  0
 25 11  1  0  0  0  0
 12 26  1  4  0  0  0
 27 15  2  0  0  0  0
 28 15  1  0  0  0  0
 29 17  2  0  0  0  0
 30 13  1  0  0  0  0
 30 14  1  0  0  0  0
 31  9  1  0  0  0  0
 10 32  1  1  0  0  0
 13 33  1  6  0  0  0
 14 34  1  6  0  0  0
M  CHG  1  18   1
M  END
> <DATABASE_ID>
MMDBc0055887

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C([NH3+])(CCN(C)C(N)=N)CC(O)=N[C@@]1([H])C=C[C@@]([H])(O[C@]1([H])C(O)=O)N1C=CC(O)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/p+1/t9?,10-,13+,14-/m0/s1

> <INCHI_KEY>
REIIQZAQCCFGIJ-LBLJTAPMSA-O

> <FORMULA>
C17H26N7O6

> <MOLECULAR_WEIGHT>
424.437

> <EXACT_MASS>
424.193908005

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.36891590109299

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(2S,3S,6R)-2-carboxy-6-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl]-C-hydroxycarbonimidoyl}-4-(N-methylcarbamimidamido)butan-2-aminium

> <JCHEM_LOGP>
-5.429913252320506

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
5.17060583342744

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.182436836302907

> <JCHEM_PKA_STRONGEST_BASIC>
12.225019377616569

> <JCHEM_POLAR_SURFACE_AREA>
212.76999999999995

> <JCHEM_REFRACTIVITY>
126.5804

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(2S,3S,6R)-2-carboxy-6-(4-hydroxy-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl]-C-hydroxycarbonimidoyl}-4-(N-methylcarbamimidamido)butan-2-aminium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.674   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.007  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      17.338  -5.390   0.000  0.00  0.00           N+1
HETATM   19  N   UNK     0      10.669  -7.700   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      12.003  -5.390   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      20.005  -5.390   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      28.007  -2.310   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      13.337  -7.700   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      25.340  -2.310   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      29.341   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      21.339  -7.700   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      20.005  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      26.674  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      22.673  -2.310   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0      17.338  -8.470   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      20.005  -3.850   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      25.340  -3.850   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      21.339  -1.540   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2    3   10                                                       
CONECT    3    2   13                                                       
CONECT    4    6    9                                                       
CONECT    5    7   11                                                       
CONECT    6    4   23                                                       
CONECT    7    5   24                                                       
CONECT    8    9   12                                                       
CONECT    9    4    8   18   31                                             
CONECT   10    2   14   21   32                                             
CONECT   11    5   22   25                                                  
CONECT   12    8   21   26                                                  
CONECT   13    3   24   30   33                                             
CONECT   14   10   15   30   34                                             
CONECT   15   14   27   28                                                  
CONECT   16   19   20   23                                                  
CONECT   17   22   24   29                                                  
CONECT   18    9                                                            
CONECT   19   16                                                            
CONECT   20   16                                                            
CONECT   21   10   12                                                       
CONECT   22   11   17                                                       
CONECT   23    1    6   16                                                  
CONECT   24    7   13   17                                                  
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   15                                                            
CONECT   28   15                                                            
CONECT   29   17                                                            
CONECT   30   13   14                                                       
CONECT   31    9                                                            
CONECT   32   10                                                            
CONECT   33   13                                                            
CONECT   34   14                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

Synonyms

Value	Source
Deaminohydroxyblasticidin S	ChEBI
Deaminohydroxyblasticidin S cation	ChEBI

Molecular Formula

C₁₇H₂₆N₇O₆

Average Mass

424.437

Monoisotopic Mass

424.193908005

IUPAC Name

1-{[(2S,3S,6R)-2-carboxy-6-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl]-C-hydroxycarbonimidoyl}-4-(N-methylcarbamimidamido)butan-2-aminium

Traditional Name

1-{[(2S,3S,6R)-2-carboxy-6-(4-hydroxy-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl]-C-hydroxycarbonimidoyl}-4-(N-methylcarbamimidamido)butan-2-aminium

CAS Registry Number

Not Available

SMILES

[H]C([NH3+])(CCN(C)C(N)=N)CC(O)=N[C@@]1([H])C=C[C@@]([H])(O[C@]1([H])C(O)=O)N1C=CC(O)=NC1=O

InChI Identifier

InChI=1S/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/p+1/t9?,10-,13+,14-/m0/s1

InChI Key

REIIQZAQCCFGIJ-LBLJTAPMSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Hydroxypyrimidines

Alternative Parents

Substituents

Hydroxypyrimidine
Pyrimidone
Hydropyrimidine
Pyran
Heteroaromatic compound
Amino acid or derivatives
Guanidine
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Carboximidamide
Azacycle
Oxacycle
Organonitrogen compound
Amine
Primary aliphatic amine
Imine
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Primary amine
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

ammonium ion (CHEBI:57697 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-5.4	ChemAxon
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	12.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	212.77 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	126.58 m³·mol⁻¹	ChemAxon
Polarizability	41.37 Å³	ChemAxon
Number of Rings	2	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

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
Eukaryota/Fungi	Ascomycota	3	Human feces
Bacteria	Firmicutes	1	Human

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

26330878

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139031364

PDB ID

Not Available

ChEBI ID

57697

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for deaminohydroxyblasticidin S (MMDBc0055887)

MOL for #<Metabolite:0x00007fecf000e940>

3D MOL for #<Metabolite:0x00007fecf000e940>

3D SDF for #<Metabolite:0x00007fecf000e940>

3D-SDF for #<Metabolite:0x00007fecf000e940>

PDB for #<Metabolite:0x00007fecf000e940>

3D PDB for #<Metabolite:0x00007fecf000e940>

SMILES for #<Metabolite:0x00007fecf000e940>

INCHI for #<Metabolite:0x00007fecf000e940>

Structure for #<Metabolite:0x00007fecf000e940>

3D Structure for #<Metabolite:0x00007fecf000e940>