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CHEBI:168707 - 23-trans-p-Coumaroyloxytormentic acid

Default Structure
ChEBI IDCHEBI:168707
ChEBI Name23-trans-p-Coumaroyloxytormentic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H54O8
Net Charge0
Average Mass650.853
Monoisotopic Mass650.38187
SMILESCC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COC(=O)/C=C/c6ccc(O)cc6)C5CCC43C)C2C1(C)O
InChIInChI=1S/C39H54O8/c1-23-15-18-39(33(44)45)20-19-36(4)26(31(39)38(23,6)46)12-13-29-34(2)21-27(41)32(43)35(3,28(34)16-17-37(29,36)5)22-47-30(42)14-9-24-7-10-25(40)11-8-24/h7-12,14,23,27-29,31-32,40-41,43,46H,13,15-22H2,1-6H3,(H,44,45)/b14-9+
InChIKeySWEBUECVVVXRRV-NTEUORMPSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
23-trans-p-Coumaroyloxytormentic acid (CHEBI:168707) is a triterpenoid (CHEBI:36615)
IUPAC Name 
1,10,11-trihydroxy-9-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Manual XrefsDatabases
35015001ChemSpider
HMDB0040682HMDB