MiMeDB: Showing metabocard for 2,3-Diphosphoglyceric acid (MMDBc0029610)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:34:28 UTC

Update Date

2024-04-30 19:39:03 UTC

Metabolite ID

MMDBc0029610

Metabolite Identification

Common Name

2,3-Diphosphoglyceric acid

Description

2,3-Bisphosphoglycerate (2,3-BPG, also known as 2,3-diphosphoglycerate or 2,3-DPG) is a three carbon isomer of the glycolytic intermediate 1,3-bisphosphoglycerate. Its function was discovered in 1967 by Reinhold Benesch and Ruth Benesch. It is an intermediate of glycolysis/gluconeogenesis pathway.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309042000212D          

 15 14  0  0  0  0            999 V2000
 9977.9027 9978.9777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9978.6164 9979.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.9027 9978.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9977.1870 9979.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.3308 9978.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9977.1870 9977.7385    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9976.4734 9978.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9977.1870 9980.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9980.0452 9979.3881    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9977.5995 9977.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9976.4734 9978.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9976.7745 9977.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9979.6338 9980.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9980.7638 9978.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9980.4588 9980.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029610

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=O)[C@@H](COP(O)(O)=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1

> <INCHI_KEY>
XOHUEYCVLUUEJJ-UWTATZPHSA-N

> <FORMULA>
C3H8O10P2

> <MOLECULAR_WEIGHT>
266.0371

> <EXACT_MASS>
265.9592695

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.962596431968947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-bis(phosphonooxy)propanoic acid

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-1.765871547333333

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.2497332376712151

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4809321990127331

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
42.1293

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphosphoglycerate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8625.4188627.425   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8626.7518628.191   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8625.4188625.884   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8624.0828628.191   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8628.0848627.425   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0    8624.0828625.112   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0    8622.7508627.425   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8624.0828629.731   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0    8629.4188628.191   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0    8624.8528623.778   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8622.7508625.884   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8623.3128623.778   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8628.6508629.531   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8630.7598627.421   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8630.1908629.531   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1    7    8                                                  
CONECT    5    2    9                                                       
CONECT    6    3   10   11   12                                             
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9    5   13   14   15                                             
CONECT   10    6                                                            
CONECT   11    6                                                            
CONECT   12    6                                                            
CONECT   13    9                                                            
CONECT   14    9                                                            
CONECT   15    9                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

Synonyms

Value	Source
2,3-Bisphospho-D-glycerate	ChEBI
2,3-Bisphosphoglyceric acid	ChEBI
2,3-BPG	ChEBI
2,3-Disphospho-D-glycerate	ChEBI
D-Greenwald ester	ChEBI
DPG	ChEBI
Glyceric acid bis(dihydrogen phosphate)	ChEBI
Glyceric acid diphosphate	ChEBI
2,3-Bisphospho-D-glyceric acid	Generator
2,3-Bisphosphoglycerate	Generator
2,3-Disphospho-D-glyceric acid	Generator
Glycerate bis(dihydrogen phosphate)	Generator
Glyceric acid bis(dihydrogen phosphoric acid)	Generator
Glycerate diphosphate	Generator
Glyceric acid diphosphoric acid	Generator
2,3-Diphosphoglycerate	Generator
(2R)-2,3-Bis(phosphonooxy)-propanoate	HMDB
(2R)-2,3-Bis(phosphonooxy)-propanoic acid	HMDB
(R)-2,3-Bis(phosphonooxy)-propanoate	HMDB
(R)-2,3-Bis(phosphonooxy)-propanoic acid	HMDB
2,3-Bis(phosphonooxy)-propanoate	HMDB
2,3-Bis(phosphonooxy)-propanoic acid	HMDB
2,3-Diphospho-D-glycerate	HMDB
2,3-Diphospho-D-glyceric acid	HMDB
2,3-Diphospho-D-glyceric acid pentasodium salt	HMDB
D-Glyceric acid bis	HMDB
D-Glyceric acid bis(dihydrogen phosphate)	HMDB
Diphosphoglycerate	HMDB
Diphosphoglyceric acid	HMDB
Glycerate 2,3-diphosphate	HMDB
2,3 Diphosphoglyceric acid	HMDB
2,3 Bisphosphoglycerate	HMDB
2,3 Diphosphoglycerate	HMDB
2,3-DPG	HMDB
2,3-Diphosphoglycerate, (D)-isomer	HMDB
Glycerate 2,3-bisphosphate	HMDB
2,3-Bisphosphate, glycerate	HMDB
(2R)-2,3-Bis(phosphonooxy)propanoic acid	HMDB
(2R)-2,3-Bis(phosphonooxy)propionic acid	HMDB
2,3-Bis(phosphonooxy)propanoic acid	HMDB
2,3-Bis(phosphonooxy)propionic acid	HMDB
2,3-Diphosphoglyceric acid	HMDB
2,3-Diphosphonooxypropanoic acid	HMDB
2,3-Diphosphonooxypropionic acid	HMDB

Molecular Formula

C₃H₈O₁₀P₂

Average Mass

266.0371

Monoisotopic Mass

265.9592695

IUPAC Name

(2R)-2,3-bis(phosphonooxy)propanoic acid

Traditional Name

diphosphoglycerate

CAS Registry Number

138-81-8

SMILES

OC(=O)[C@@H](COP(O)(O)=O)OP(O)(O)=O

InChI Identifier

InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1

InChI Key

XOHUEYCVLUUEJJ-UWTATZPHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Monoalkyl phosphate
Glyceric_acid
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Monosaccharide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2,3-bisphosphoglyceric acid (CHEBI:17720 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	9.69 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-1.8	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	0.48	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	42.13 m³·mol⁻¹	ChemAxon
Polarizability	17.96 Å³	ChemAxon
Number of Rings	0	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

Cytoplasm

Biospecimen Locations

Blood
Cellular Cytoplasm
Erythrocyte
Feces
Neuron
Testis

Tissue Locations

Erythrocyte
Neuron
Testis

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191936	Bisphosphoglycerate mutase	Enzyme	P07738	Homo sapiens
MMDBp0191937	Phosphoglycerate mutase 2	Enzyme	P15259	Homo sapiens
MMDBp0191938	Probable phosphoglycerate mutase 4	Enzyme	Q8N0Y7	Homo sapiens
MMDBp0191939	Phosphoglycerate mutase 1	Enzyme	P18669	Homo sapiens
MMDBp0194174	Multiple inositol polyphosphate phosphatase 1	Enzyme	Q9UNW1	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0019466	Glyceric acid 1,3-biphosphate	2,3-Diphosphoglyceric acid	Phosphoglycerate mutase 2		PathBank	31602464
MMDBr0019468	2,3-Diphosphoglyceric acid	3-Phosphoglyceric acid	Broad-specificity phosphatase YOR283W	Dephosphorylation	PathBank	31602464
MMDBr0019469	2,3-Diphosphoglyceric acid	3-Phosphoglyceric acid	Phosphoglycerate mutase 2		PathBank	31602464

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/Eubacteria	Proteobacteria	85	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; Human sputum; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	133	Pig ; Human feces; Human ; Human stool; Human subgingival plaque	Metabolic reconstruction
Bacteria	Actinobacteria	8	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque	Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	46	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	69	Human feces; Human appendix biopsy; Human ; Human gastric fluid; Human saliva; Human subgingival plaque; Human supragingival plaque; Human stool	Metabolic reconstruction
Bacteria	Proteobacteria	4	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; Human sputum; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria/Eubacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Bacteria	Firmicutes	12	Pig ; Human feces; Human ; Human stool; Human subgingival plaque	Metabolic reconstruction
Archaea	Euryarchaeota	3		Metabolic reconstruction
Bacteria/Eubacteria	Fusobacteria	1	Human ; Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Cellular cytoplasm	Detected and Quantified	4500.0		4000.0	5000.0	uM	Adult (>18 years old)	Both	Normal	HMDB	15882454
Human Blood	Detected and Quantified	530.0	800.0			uM	Newborn (0-30 days old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Erythrocyte	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Neuron	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Testis	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0001294

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022538

KNApSAcK ID

Not Available

Chemspider ID

161681

KEGG Compound ID

C01159

BioCyc ID

23-DIPHOSPHOGLYCERATE

BiGG ID

1315507

Wikipedia Link

2,3-Bisphosphoglyceric acid

METLIN ID

153

PubChem Compound

186004

PDB ID

Not Available

ChEBI ID

17720

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Springer RR, Clark DK, Lea AS, Solis RT: Effects of changes in arterial carbon dioxide tension on oxygen consumption during cardiopulmonary bypass. Chest. 1979 May;75(5):549-54. doi: 10.1378/chest.75.5.549. [PubMed:35315 ]
Hirszel P, Maher JF, Tempel GE, Mengel CE: Effect of hemodialysis on factors influencing oxygen transport. J Lab Clin Med. 1975 Jun;85(6):978-86. [PubMed:237054 ]
Wallas CH: Elevated red blood cell 2,3-diphosphoglycerate levels in black blood donors. Transfusion. 1978 Jan-Feb;18(1):108-12. doi: 10.1046/j.1537-2995.1978.18178118552.x. [PubMed:625775 ]
Luganova IS, Blinov MN, Abdulkadyrova AS: [Age composition of the erythrocyte population, ATP and 2,3-diphosphoglycerate composition in erythrocytes in different forms of hemolytic anemia]. Vopr Med Khim. 1978 Jul-Aug;24(4):499-505. [PubMed:685194 ]
Miwa S, Fujii H, Matsumoto N, Nakatsuji T, Oda S, Asano H, Asano S: A case of red-cell adenosine deaminase overproduction associated with hereditary hemolytic anemia found in Japan. Am J Hematol. 1978;5(2):107-15. doi: 10.1002/ajh.2830050205. [PubMed:736030 ]
Rosenmund A, Binswanger U, Straub PW: Oxidative injury to erythrocytes, cell rigidity, and splenic hemolysis in hemodialyzed uremic patients. Ann Intern Med. 1975 Apr;82(4):460-5. doi: 10.7326/0003-4819-82-4-460. [PubMed:1119763 ]
Shanoian SA, Gel'shtein GG, Sharova IuA, Metina RA, Lifliandskii DB: [Study of 2,3-diphosphoglyceric acid levels in artificial blood circulation with the use of a perfusate composed of defrosted erythrocytes and donor blood]. Probl Gematol Pereliv Krovi. 1976 Feb;21(2):41-3. [PubMed:1257232 ]
Pas'ko SA, Volosheniuk TG: [Causes, sequelae and possible ways of preventing hypophosphatemia in patients with cerebral ischemia]. Zh Nevropatol Psikhiatr Im S S Korsakova. 1990;90(10):25-7. [PubMed:1962992 ]
Mairbaurl H, Schobersberger W, Oelz O, Bartsch P, Eckardt KU, Bauer C: Unchanged in vivo P50 at high altitude despite decreased erythrocyte age and elevated 2,3-diphosphoglycerate. J Appl Physiol (1985). 1990 Mar;68(3):1186-94. doi: 10.1152/jappl.1990.68.3.1186. [PubMed:2111310 ]
Antonowicz J, Andrzejak R, Smolik R: Influence of heavy metal mixtures on erythrocyte metabolism. Int Arch Occup Environ Health. 1990;62(3):195-8. doi: 10.1007/BF00379431. [PubMed:2347640 ]
Yoneda S, Kako T, Kohketsu M, Fujinami T: Changes in blood viscosity following nifedipine administration and its relation to the contents of adenosine triphosphate and 2,3-diphosphoglyceric acid in red blood cells in patients with angina pectoris. Arzneimittelforschung. 1989 Apr;39(4):504-6. [PubMed:2751737 ]
Nakano T, Fujioka H, Tamura S, Amuro Y, Nabeshima K, Hada T, Higashino K: Erythrocyte 2,3-diphosphoglycerate in liver diseases. Am J Gastroenterol. 1987 Dec;82(12):1283-6. [PubMed:2825516 ]
Lijnen P, Hespel P, Van Oppens S, Fiocchi R, Goossens W, Vanden Eynde E, Amery A: Erythrocyte 2,3-diphosphoglycerate and serum enzyme concentrations in trained and sedentary men. Med Sci Sports Exerc. 1986 Apr;18(2):174-9. [PubMed:3702645 ]
Krasomski G, Zachara B: [2,3-diphosphoglycerate level in the red blood cells, inorganic phosphorus in the blood serum and the acid-base equilibrium indicators in different periods of normal pregnancy]. Ginekol Pol. 1981 Aug;52(8):687-92. [PubMed:7308813 ]
Linko K, Hekali R: Influence of the Taurus radiowave blood warmer on human red cells. Hemolysis and erythrocyte ATP and 2,3 DPG concentrations following warming by radiowaves, microwaves and water bath. Acta Anaesthesiol Scand. 1980;24(1):46-52. doi: 10.1111/j.1399-6576.1980.tb01503.x. [PubMed:7376803 ]
Coppola L, Giunta R, Verrazzo G, Luongo C, Sammartino A, Vicario C, Giugliano D: Influence of ozone on haemoglobin oxygen affinity in type-2 diabetic patients with peripheral vascular disease: in vitro studies. Diabete Metab. 1995 Oct;21(4):252-5. [PubMed:8529759 ]
diBella G, Scandariato G, Suriano O, Rizzo A: Oxygen affinity and Bohr effect responses to 2,3-diphosphoglycerate in equine and human blood. Res Vet Sci. 1996 May;60(3):272-5. doi: 10.1016/s0034-5288(96)90053-3. [PubMed:8735521 ]
Spodaryk K, Zoladz JA: The 2,3-DPG levels of human red blood cells during an incremental exercise test: relationship to the blood acid-base balance. Physiol Res. 1998;47(1):17-22. [PubMed:9708696 ]
Nakayama Y, Kinoshita A, Tomita M: Dynamic simulation of red blood cell metabolism and its application to the analysis of a pathological condition. Theor Biol Med Model. 2005 May 9;2:18. doi: 10.1186/1742-4682-2-18. [PubMed:15882454 ]
Sezdi M, Bayik M, Ulgen Y: Storage effects on the Cole-Cole parameters of erythrocyte suspensions. Physiol Meas. 2006 Jul;27(7):623-35. doi: 10.1088/0967-3334/27/7/006. Epub 2006 Apr 28. [PubMed:16705260 ]

Showing metabocard for 2,3-Diphosphoglyceric acid (MMDBc0029610)

MOL for #<Metabolite:0x00007f91f486eee8>

3D MOL for #<Metabolite:0x00007f91f486eee8>

3D SDF for #<Metabolite:0x00007f91f486eee8>

3D-SDF for #<Metabolite:0x00007f91f486eee8>

PDB for #<Metabolite:0x00007f91f486eee8>

3D PDB for #<Metabolite:0x00007f91f486eee8>

SMILES for #<Metabolite:0x00007f91f486eee8>

INCHI for #<Metabolite:0x00007f91f486eee8>

Structure for #<Metabolite:0x00007f91f486eee8>

3D Structure for #<Metabolite:0x00007f91f486eee8>