MiMeDB: Showing metabocard for alpha-D-Aldose 1-phosphate (MMDBc0031940)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:55:51 UTC

Update Date

2022-08-31 18:26:38 UTC

Metabolite ID

MMDBc0031940

Metabolite Identification

Common Name

alpha-D-Aldose 1-phosphate

Description

In E. coli, alpha-D-Aldose 1-phosphate is involved in several reactions. ADP-sugar pyrophosphatase catalyzes the reaction an ADP-sugar + H2O ‚Üí AMP + an alpha-D-aldose 1-phosphate; UDP-sugar pyrophosphorylase catalyzes the reaction an alpha-D-aldose 1-phosphate + a nucleoside diphosphate + H+ = a nucleotide diphosphate-aldose + phosphate; The reaction a UDP-sugar[periplasmic space] + H2O[periplasmic space] ‚Üí UMP[periplasmic space] + an alpha-D-aldose 1-phosphate[periplasmic space] + 2 H+[periplasmic space] is catalyzed by UDP-sugar hydrolase (BioCyc compound class: Alpha-D-aldose-1-phosphates).

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533006081517272D          
 
 31 35  0  0  0  0            999 V2000
    5.7337  -12.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7337  -13.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482  -13.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627  -13.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627  -12.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482  -12.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8882  -12.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193  -13.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5984  -12.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128  -12.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128  -11.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6026  -10.9247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8881  -11.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9221  -10.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5886  -10.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730  -10.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0369  -12.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7515  -12.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4769  -12.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1914  -12.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1916  -11.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4661  -10.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7516  -11.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2189   -9.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019   -9.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8075   -9.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2206  -10.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0456  -10.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4581   -9.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0451   -8.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2201   -8.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 16 24  2  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
M  END

 
  Mrv1533006081517272D          
 
 31 35  0  0  0  0            999 V2000
    5.7337  -12.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7337  -13.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482  -13.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627  -13.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627  -12.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482  -12.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8882  -12.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193  -13.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5984  -12.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128  -12.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128  -11.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6026  -10.9247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8881  -11.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9221  -10.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5886  -10.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730  -10.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0369  -12.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7515  -12.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4769  -12.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1914  -12.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1916  -11.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4661  -10.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7516  -11.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2189   -9.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019   -9.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8075   -9.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2206  -10.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0456  -10.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4581   -9.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0451   -8.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2201   -8.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 16 24  2  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031940

> <DATABASE_NAME>
MIME

> <SMILES>
OC1=CC=C(C=C1)C1=CN2C(=O)C(CC3=CC=CC=C3)=NC2=C(CC2=CC=CC=C2)N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,27,30H,15-16H2

> <INCHI_KEY>
KAEGGIFPLJZUOZ-UHFFFAOYSA-N

> <FORMULA>
C26H21N3O2

> <MOLECULAR_WEIGHT>
407.473

> <EXACT_MASS>
407.163376928

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.42386021657626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,8-dibenzyl-6-(4-hydroxyphenyl)-3H,7H-imidazo[1,2-a]pyrazin-3-one

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.702393315

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.59199519626346

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.45369138846566

> <JCHEM_PKA_STRONGEST_BASIC>
-0.13379816672487654

> <JCHEM_POLAR_SURFACE_AREA>
64.93

> <JCHEM_REFRACTIVITY>
131.9109

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
renilla luciferin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUN-15         0                                  
HETATM    1  C   UNK     0      10.703 -23.485   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.703 -25.025   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.037 -25.795   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.370 -25.025   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.370 -23.485   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.037 -22.715   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.725 -22.703   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.369 -25.795   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      16.050 -23.468   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      17.384 -22.698   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.384 -21.158   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      16.058 -20.393   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      14.724 -21.163   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      18.521 -20.134   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      17.899 -18.735   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.376 -18.895   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.736 -23.485   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.069 -22.715   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.424 -23.497   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.757 -22.727   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.758 -21.187   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.403 -20.405   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.070 -21.175   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      15.342 -17.747   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      18.670 -17.399   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.174 -17.399   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.945 -18.735   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.485 -18.735   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.255 -17.402   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.484 -16.066   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.944 -16.065   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    9   13                                                  
CONECT    8    2                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12    7                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   12   24                                                  
CONECT   17   10   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   16                                                            
CONECT   25   15   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

Synonyms

Value	Source
Coelenterazine H	ChEBI
Renillluciferin	ChEBI
2,8-Dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(7H)-one	Kegg
a-D-Aldose 1-phosphate	Generator
a-D-Aldose 1-phosphoric acid	Generator
alpha-D-Aldose 1-phosphoric acid	Generator
Α-D-aldose 1-phosphate	Generator
Α-D-aldose 1-phosphoric acid	Generator

Molecular Formula

C₂₆H₂₁N₃O₂

Average Mass

407.473

Monoisotopic Mass

407.163376928

IUPAC Name

2,8-dibenzyl-6-(4-hydroxyphenyl)-3H,7H-imidazo[1,2-a]pyrazin-3-one

Traditional Name

renilla luciferin

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1=CN2C(=O)C(CC3=CC=CC=C3)=NC2=C(CC2=CC=CC=C2)N1

InChI Identifier

InChI=1S/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,27,30H,15-16H2

InChI Key

KAEGGIFPLJZUOZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazopyrazines. These are organic heteropolycyclic compounds containing a pyrazine ring fused to an imidazole ring. These also include hydrogenated derivatives of the imidazopyrazine moiety. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrazines

Sub Class

Not Available

Direct Parent

Imidazopyrazines

Alternative Parents

Substituents

Imidazopyrazine
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
N-substituted imidazole
Pyrazine
Benzenoid
Imidazole
Azole
Heteroaromatic compound
Lactam
Azacycle
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenols (CHEBI:16531 )
imidazopyrazine (CHEBI:16531 )
a luciferin (RENILLA-LUCIFERIN )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0091 g/L	ALOGPS
logP	4.29	ALOGPS
logP	4.7	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.45	ChemAxon
pKa (Strongest Basic)	-0.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	64.93 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	131.91 m³·mol⁻¹	ChemAxon
Polarizability	44.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0001900000-75140f18ad9d567cb576	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2106900000-f986cc167eab6c4da94b	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9871000000-dcb71e85d36f60e5894a	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0012900000-a3de6c92464d69f43ddb	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066r-1019500000-400e59482d92d2965f58	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002o-9464000000-38e0d23cf63957dd170c	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum

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	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

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

C00982

BioCyc ID

renillar luciferin

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2762722

PDB ID

Not Available

ChEBI ID

16531

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Sajed T, Marcu A, Ramirez M, Pon A, Guo AC, Knox C, Wilson M, Grant JR, Djoumbou Y, Wishart DS: ECMDB 2.0: A richer resource for understanding the biochemistry of E. coli. Nucleic Acids Res. 2016 Jan 4;44(D1):D495-501. doi: 10.1093/nar/gkv1060. Epub 2015 Oct 19. [PubMed:26481353 ]

Showing metabocard for alpha-D-Aldose 1-phosphate (MMDBc0031940)

MOL for #<Metabolite:0x00007fed14421590>

3D MOL for #<Metabolite:0x00007fed14421590>

3D SDF for #<Metabolite:0x00007fed14421590>

3D-SDF for #<Metabolite:0x00007fed14421590>

PDB for #<Metabolite:0x00007fed14421590>

3D PDB for #<Metabolite:0x00007fed14421590>

SMILES for #<Metabolite:0x00007fed14421590>

INCHI for #<Metabolite:0x00007fed14421590>

Structure for #<Metabolite:0x00007fed14421590>

3D Structure for #<Metabolite:0x00007fed14421590>