CHEBI:31433 - Coumermic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Coumermic acid
ChEBI ID CHEBI:31433
Stars This entity has been manually annotated by a third party.
Supplier Information ChemicalBook:CB3167375, ChemicalBook:CB4183426, eMolecules:494487, ZINC000000899824
Download Molfile XML SDF
Formula C27H21N3O10
Net Charge 0
Average Mass 547.471
Monoisotopic Mass 547.12269
InChI InChI=1S/C27H21N3O10/c1-9-14(24(35)29-18-20(33)12-4-6-15(31)10(2)22(12)39-26(18)37)8-28-17(9)25(36)30-19-21(34)13-5-7-16(32)11(3)23(13)40-27(19)38/h4-8,28,31-34H,1-3H3,(H,29,35)(H,30,36)
InChIKey KUACUXAJPDYURP-UHFFFAOYSA-N
SMILES Cc1c(c[nH]c1C(=O)Nc1c(O)c2ccc(O)c(C)c2oc1=O)C(=O)Nc1c(O)c2ccc(O)c(C)c2oc1=O
ChEBI Ontology
Outgoing Coumermic acid (CHEBI:31433) is a hydroxycoumarin (CHEBI:37912)
Synonym Source
Coumermic acid KEGG COMPOUND
Manual Xref Database
C12479 KEGG COMPOUND
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Last Modified
28 July 2014