MiMeDB: Showing metabocard for 9-ribosyl-trans-zeatin 5'-phosphate (MMDBc0055665)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:01:36 UTC

Update Date

2022-08-12 20:09:27 UTC

Metabolite ID

MMDBc0055665

Metabolite Identification

Common Name

9-ribosyl-trans-zeatin 5'-phosphate

Description

9-ribosyl-trans-zeatin 5'-phosphate(2-) belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. Based on a literature review a significant number of articles have been published on 9-ribosyl-trans-zeatin 5'-phosphate(2-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222012D          

 34 36  0  0  1  0            999 V2000
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -2.1283    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.9759    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5045   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  1  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  2  0  0  0  0
 17 13  1  0  0  0  0
 18  6  1  0  0  0  0
 18 14  2  0  0  0  0
 19  7  2  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 20 14  1  0  0  0  0
 15 20  1  1  0  0  0
 21  4  1  0  0  0  0
 11 22  1  6  0  0  0
 12 23  1  6  0  0  0
 27  5  1  0  0  0  0
 28  9  1  0  0  0  0
 28 15  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  2  0  0  0  0
 29 27  1  0  0  0  0
 30  2  1  0  0  0  0
  9 31  1  6  0  0  0
 11 32  1  1  0  0  0
 12 33  1  1  0  0  0
 15 34  1  6  0  0  0
M  CHG  2  24  -1  25  -1
M  END


  Mrv1652306172222012D          

 34 36  0  0  1  0            999 V2000
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -2.1283    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.9759    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5045   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  1  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  2  0  0  0  0
 17 13  1  0  0  0  0
 18  6  1  0  0  0  0
 18 14  2  0  0  0  0
 19  7  2  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 20 14  1  0  0  0  0
 15 20  1  1  0  0  0
 21  4  1  0  0  0  0
 11 22  1  6  0  0  0
 12 23  1  6  0  0  0
 27  5  1  0  0  0  0
 28  9  1  0  0  0  0
 28 15  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  2  0  0  0  0
 29 27  1  0  0  0  0
 30  2  1  0  0  0  0
  9 31  1  6  0  0  0
 11 32  1  1  0  0  0
 12 33  1  1  0  0  0
 15 34  1  6  0  0  0
M  CHG  2  24  -1  25  -1
M  END
> <DATABASE_ID>
MMDBc0055665

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CNC1=C2N=CN(C2=NC=N1)[C@]1([H])O[C@]([H])(COP([O-])([O-])=O)[C@@]([H])(O)[C@@]1([H])O)=C(\C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)(H2,24,25,26)/p-2/b8-2+/t9-,11-,12-,15-/m1/s1

> <INCHI_KEY>
IRILMCCKFANGJQ-HNNGNKQASA-L

> <FORMULA>
C15H20N5O8P

> <MOLECULAR_WEIGHT>
429.327

> <EXACT_MASS>
429.106046782

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.224165644115665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}-9H-purin-9-yl)oxolan-2-yl]methyl phosphate

> <JCHEM_LOGP>
-4.138001562672804

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2517482902650015

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2234659908524055

> <JCHEM_PKA_STRONGEST_BASIC>
3.7017749178802464

> <JCHEM_POLAR_SURFACE_AREA>
197.96999999999997

> <JCHEM_REFRACTIVITY>
98.21139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}purin-9-yl)oxolan-2-yl]methyl phosphate

> <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       8.925   8.233   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.061  -2.789   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.555  -1.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       8.925  11.313   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.126  -3.824   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.095  -1.114   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.959  -3.973   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0      -4.619  -1.822   0.000  0.00  0.00           O-1
HETATM   26  O   UNK     0      -2.808  -4.313   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.468  -2.162   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.185  -0.344   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0      -3.714  -3.068   0.000  0.00  0.00           P+0
HETATM   30  H   UNK     0       4.924   9.003   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.426  -3.405   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.171  -2.600   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.254   0.259   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.561   1.221   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    3    8   30                                                  
CONECT    3    2   16                                                       
CONECT    4    8   21                                                       
CONECT    5    9   27                                                       
CONECT    6   17   18                                                       
CONECT    7   19   20                                                       
CONECT    8    1    2    4                                                  
CONECT    9    5   11   28   31                                             
CONECT   10   13   14   19                                                  
CONECT   11    9   12   22   32                                             
CONECT   12   11   15   23   33                                             
CONECT   13   10   16   17                                                  
CONECT   14   10   18   20                                                  
CONECT   15   12   20   28   34                                             
CONECT   16    3   13                                                       
CONECT   17    6   13                                                       
CONECT   18    6   14                                                       
CONECT   19    7   10                                                       
CONECT   20    7   14   15                                                  
CONECT   21    4                                                            
CONECT   22   11                                                            
CONECT   23   12                                                            
CONECT   24   29                                                            
CONECT   25   29                                                            
CONECT   26   29                                                            
CONECT   27    5   29                                                       
CONECT   28    9   15                                                       
CONECT   29   24   25   26   27                                             
CONECT   30    2                                                            
CONECT   31    9                                                            
CONECT   32   11                                                            
CONECT   33   12                                                            
CONECT   34   15                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

Synonyms

Value	Source
9-Ribosyl-trans-zeatin 5'-phosphate	ChEBI
9-Ribosyl-trans-zeatin 5'-phosphoric acid	Generator
9-Ribosyl-trans-zeatin 5'-phosphoric acid(2-)	Generator

Molecular Formula

C₁₅H₂₀N₅O₈P

Average Mass

429.327

Monoisotopic Mass

429.106046782

IUPAC Name

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}-9H-purin-9-yl)oxolan-2-yl]methyl phosphate

Traditional Name

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}purin-9-yl)oxolan-2-yl]methyl phosphate

CAS Registry Number

Not Available

SMILES

[H]\C(CNC1=C2N=CN(C2=NC=N1)[C@]1([H])O[C@]([H])(COP([O-])([O-])=O)[C@@]([H])(O)[C@@]1([H])O)=C(\C)CO

InChI Identifier

InChI=1S/C15H22N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)(H2,24,25,26)/p-2/b8-2+/t9-,11-,12-,15-/m1/s1

InChI Key

IRILMCCKFANGJQ-HNNGNKQASA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside monophosphates

Alternative Parents

Substituents

Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Monosaccharide phosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Imidolactam
Alkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Amine
Alcohol
Primary alcohol
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic anion
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
logP	-4.1	ChemAxon
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	197.97 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	98.21 m³·mol⁻¹	ChemAxon
Polarizability	40.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

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
Eukaryota/Fungi	Ascomycota	1
Bacteria	Actinobacteria	3	Human
Bacteria	Proteobacteria	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

58145664

KEGG Compound ID

Not Available

BioCyc ID

CPD-4206

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25245853

PDB ID

Not Available

ChEBI ID

87947

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 9-ribosyl-trans-zeatin 5'-phosphate (MMDBc0055665)

MOL for #<Metabolite:0x00007fece40258e0>

3D MOL for #<Metabolite:0x00007fece40258e0>

3D SDF for #<Metabolite:0x00007fece40258e0>

3D-SDF for #<Metabolite:0x00007fece40258e0>

PDB for #<Metabolite:0x00007fece40258e0>

3D PDB for #<Metabolite:0x00007fece40258e0>

SMILES for #<Metabolite:0x00007fece40258e0>

INCHI for #<Metabolite:0x00007fece40258e0>

Structure for #<Metabolite:0x00007fece40258e0>

3D Structure for #<Metabolite:0x00007fece40258e0>