CHEBI:131937 - ent-glycosmisate

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ChEBI Name ent-glycosmisate ChEBI ID CHEBI:131937 ChEBI ASCII Name ent-glycosmisate Definition A 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. Stars This entity has been manually annotated by the ChEBI Team. Submitter Kristian Axelsen Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C20H19O7 Net Charge -1 Average Mass 371.361 Monoisotopic Mass 371.11363 InChI InChI=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 InChIKey FHYQIQMSODIFCP-ZMOFONSMSA-M SMILES C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O ChEBI Ontology Outgoing 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 (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 Synonyms Sources (+)-DCA C(1−) ChEBI (+)-dehydrodiconiferyl acid UniProt Manual Xref Database CPD-18963 MetaCyc View more database links Citation Type Source 26362985 PubMed citation SUBMITTER Last Modified 21 June 2016