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CHEBI:131937 - ent-glycosmisate

ChEBI IDCHEBI:131937
ChEBI Nameent-glycosmisate
Stars
ASCII Nameent-glycosmisate
DefinitionA monocarboxylic acid anion that is the conjugate base of ent-glycosmisic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified21 June 2016
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC20H19O7
Net Charge-1
Average Mass371.365
Monoisotopic Mass371.11363
SMILESCOc1cc([C@H]2Oc3c(OC)cc(/C=C/C(=O)[O-])cc3[C@@H]2CO)ccc1O
InChIInChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m0/s1
InChIKeyFHYQIQMSODIFCP-ZMOFONSMSA-M
ChEBI Ontology
Outgoing Relation(s)
ent-glycosmisate (CHEBI:131937) is a monocarboxylic acid anion (CHEBI:35757)
ent-glycosmisate (CHEBI:131937) is conjugate base of (2S,3R)-glycosmisic acid (CHEBI:132257)
Incoming Relation(s)
(2S,3R)-glycosmisic acid (CHEBI:132257) is conjugate acid of ent-glycosmisate (CHEBI:131937)
IUPAC Name 
(2E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate
Synonym  Source
(+)-DCA C(1−)ChEBI
UniProt Name  Source
(+)-dehydrodiconiferyl acidUniProt
Manual XrefsDatabases
CPD-18963MetaCyc
Citations