RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0028463
RefMet name	1,3-Diphosphoglyceric acid
Alternative name	3-Phospho-D-glyceroyl dihydrogen phosphate
Systematic name	(2R)-2-hydroxy-1-oxopropane-1,3-diyl bis(dihydrogen phosphate)
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	50340 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1
InChIKey	LJQLQCAXBUHEAZ-UWTATZPHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@H](C(=O)OP(=O)(O)O)O)OP(=O)(O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Carbohydrates
Main Class	Monosaccharides
Sub Class	Sugar acids
Distribution of 1,3-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 1,3-Diphosphoglyceric acid
External Links
Pubchem CID	439191
ChEBI ID	16001
KEGG ID	C00236
HMDB ID	HMDB0001270
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 1,3-Diphosphoglyceric acid

Rxn ID	KEGG Reaction	Enzyme
R01061	D-Glyceraldehyde 3-phosphate + Orthophosphate + NAD+ <=> 3-Phospho-D-glyceroyl phosphate + NADH + H+	D-glyceraldehyde-3-phosphate:NAD+ oxidoreductase (phosphorylating)
R01063	D-Glyceraldehyde 3-phosphate + Orthophosphate + NADP+ <=> 3-Phospho-D-glyceroyl phosphate + NADPH + H+	D-glyceraldehyde-3-phosphate:NADP+ oxidoreductase (phosphorylating)
R01512	ATP + 3-Phospho-D-glycerate <=> ADP + 3-Phospho-D-glyceroyl phosphate	ATP:3-phospho-D-glycerate 1-phosphotransferase
R01662	3-Phospho-D-glyceroyl phosphate <=> 2,3-Bisphospho-D-glycerate	3-phospho-D-glycerate 1,2-phosphomutase

Table of KEGG human pathways containing 1,3-Diphosphoglyceric acid

Pathway ID	Human Pathway	# of reactions
hsa00010	Glycolysis / Gluconeogenesis	3
hsa01200	Carbon metabolism	2
hsa01230	Biosynthesis of amino acids	2
hsa01100	Metabolic pathways	1