Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:58:52 UTC
Update Date2022-08-12 20:09:24 UTC
Metabolite IDMMDBc0055560
Metabolite Identification
Common Name5-enolpyruvoyl-6-hydroxy-2-succinyl-cyclohex-3-ene-1-carboxylic acid
Description(1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate, also known as 5-enolpyruvoyl-6-hydroxy-2-succinyl-cyclohex-3-ene-1-carboxylate, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on (1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate.
Structure
Synonyms
ValueSource
5-Enolpyruvoyl-6-hydroxy-2-succinyl-cyclohex-3-ene-1-carboxylateChEBI
5-Enolpyruvoyl-6-hydroxy-2-succinyl-cyclohex-3-ene-1-carboxylic acidGenerator
(1R,2S,5S,6S)-2-(3-Carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylic acidGenerator
Molecular FormulaC14H13O9
Average Mass325.251
Monoisotopic Mass325.057602738
IUPAC Name(1R,2S,5S,6S)-5-[(1-carboxyeth-1-en-1-yl)oxy]-2-(3-carboxypropanoyl)-6-hydroxycyclohex-3-ene-1-carboxylate
Traditional Name(1R,2S,5S,6S)-5-[(1-carboxyeth-1-en-1-yl)oxy]-2-(3-carboxypropanoyl)-6-hydroxycyclohex-3-ene-1-carboxylate
CAS Registry NumberNot Available
SMILES
[H][C@@]1(O)[C@@]([H])(OC(=C)C([O-])=O)C=C[C@]([H])(C(=O)CCC([O-])=O)[C@@]1([H])C([O-])=O
InChI Identifier
InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/p-3/t7-,9+,11-,12-/m1/s1
InChI KeyXYCATPIYKOARSZ-OAIFWDMCSA-K