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CHEBI:191825 - Isomelitric acid A

ChEBI IDCHEBI:191825
ChEBI NameIsomelitric acid A
Stars
Last Modified28 February 2024
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H22O12
Net Charge0
Average Mass538.461
Monoisotopic Mass538.11113
SMILESO=C(/C=C/c1ccc(O)c(O/C(=C\c2ccc(O)c(O)c2)C(=O)O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C27H22O12/c28-17-5-2-15(9-20(17)31)12-23(26(34)35)38-22-11-14(1-7-19(22)30)4-8-25(33)39-24(27(36)37)13-16-3-6-18(29)21(32)10-16/h1-12,24,28-32H,13H2,(H,34,35)(H,36,37)/b8-4+,23-12-
InChIKeyHFTLCJIFEZUOCR-JKXXRSRDSA-N
Species of MetaboliteComponentSourceComments
Ulmus parvifolia (ncbitaxon:63058)
bark (BTO:0001301) MetaboLights (MTBLS4572)
seed (BTO:0001226) MetaboLights (MTBLS4572)
ChEBI Ontology
Outgoing Relation(s)
Isomelitric acid A (CHEBI:191825) is a catechols (CHEBI:33566)
IUPAC Name 
2-[(E)-3-[3-[(Z)-1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
Manual XrefsDatabases
HMDB0039523HMDB
10197108ChemSpider