Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37710
Common Name:	2,3-Diphosphoglyceric acid
Systematic Name:	(2R)-2,3-bis(phosphonooxy)propanoic acid
RefMet Name:	2,3-Diphosphoglyceric acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	265.9593 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C3H8O10P2
InChIKey:	XOHUEYCVLUUEJJ-UWTATZPHSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Sugar acids and derivatives [C0000215]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C([C@H](C(=O)O)OP(=O)(O)O)OP(=O)(O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	186004
CHEBI ID:	17720
HMDB ID:	HMDB0001294
KEGG ID:	C01159
Chemspider ID:	161681
METLIN ID:	153
BMRB ID:	bmse000954
MetaCyc ID:	23-DIPHOSPHOGLYCERATE
NP-MRD ID(NMR):	NP0001227
Plant Metabolite Hub(Pmhub):	MS000000112

Calculated physicochemical properties (?):

Heavy Atoms:	15
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	185.38 Å3 molecule-1
Toplogical Polar Sufrace Area:	170.82 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	10
logP:	-0.09
Molar Refractivity:	43.00
Fraction sp3 Carbons:	0.67
sp3 Carbons:	2

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y