RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136248
RefMet name	3-Sulfopyruvic acid
Systematic name	2-oxo-3-sulfopropanoic acid
Synonyms	PubChem Synonyms
Exact mass	167.972859 (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	C3H4O6S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38444 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)
InChIKey	BUTHMSUEBYPMKJ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(C(=O)C(=O)O)S(=O)(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Keto acids
Sub Class	Alpha-keto acids
Distribution of 3-Sulfopyruvic 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 3-Sulfopyruvic acid
External Links
Pubchem CID	440717
ChEBI ID	16894
KEGG ID	C05528
HMDB ID	HMDB0004045
Chemspider ID	389590
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 3-Sulfopyruvic acid

Rxn ID	KEGG Reaction	Enzyme
R02433	L-Cysteate + 2-Oxoglutarate <=> 3-Sulfopyruvate + L-Glutamate	L-cysteate:2-oxoglutarate aminotransferase
R07136	(2R)-3-Sulfolactate + NAD+ <=> 3-Sulfopyruvate + NADH + H+	(2R)-3-sulfolactate:NAD+ oxidoreductase
R07137	(2R)-3-Sulfolactate + NADP+ <=> 3-Sulfopyruvate + NADPH + H+	(2R)-3-sulfolactate:NADP+ oxidoreductase

Table of KEGG human pathways containing 3-Sulfopyruvic acid

Pathway ID	Human Pathway	# of reactions
hsa00270	Cysteine and methionine metabolism	2
hsa01100	Metabolic pathways	1