RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0030628
RefMet name	2,3-Diphosphoglyceric acid
Systematic name	(2R)-2,3-bis(phosphonooxy)propanoic acid
Synonyms	PubChem Synonyms
Exact mass	265.959276 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C3H8O10P2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37710 (Download molfile/View MW Metabolite Database details)
InChI	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
InChIKey	XOHUEYCVLUUEJJ-UWTATZPHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@H](C(=O)O)OP(=O)(O)O)OP(=O)(O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Short-chain acids
Sub Class	Short-chain acids
Distribution of 2,3-Diphosphoglyceric acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting 2,3-Diphosphoglyceric acid
External Links
Pubchem CID	186004
ChEBI ID	17720
KEGG ID	C01159
HMDB ID	HMDB0001294
Chemspider ID	161681
MetaCyc ID	23-DIPHOSPHOGLYCERATE
Spectral data for 2,3-Diphosphoglyceric acid standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 2,3-Diphosphoglyceric acid

Rxn ID	KEGG Reaction	Enzyme
R01516	2,3-Bisphospho-D-glycerate + Protein histidine <=> 3-Phospho-D-glycerate + Protein N(tau)-phospho-L-histidine	2,3-bisphospho-D-glycerate 2-phosphohydrolase
R01662	3-Phospho-D-glyceroyl phosphate <=> 2,3-Bisphospho-D-glycerate	3-phospho-D-glycerate 1,2-phosphomutase
R09532	2,3-Bisphospho-D-glycerate + H2O <=> 2-Phospho-D-glycerate + Orthophosphate	2,3-bisphospho-D-glycerate 3-phosphohydrolase

Table of KEGG human pathways containing 2,3-Diphosphoglyceric acid

Pathway ID	Human Pathway	# of reactions
hsa00010	Glycolysis / Gluconeogenesis	3