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CHEBI:168484 - 3-trans-Caffeoyltormentic acid

Default Structure
ChEBI IDCHEBI:168484
ChEBI Name3-trans-Caffeoyltormentic 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(OC(=O)/C=C/c6ccc(O)c(O)c6)C(C)(C)C5CCC43C)C2C1(C)O
InChIInChI=1S/C39H54O8/c1-22-14-17-39(33(44)45)19-18-36(5)24(31(39)38(22,7)46)10-12-29-35(4)21-27(42)32(34(2,3)28(35)15-16-37(29,36)6)47-30(43)13-9-23-8-11-25(40)26(41)20-23/h8-11,13,20,22,27-29,31-32,40-42,46H,12,14-19,21H2,1-7H3,(H,44,45)/b13-9+
InChIKeyMFPIVTNHMCQSEM-UKTHLTGXSA-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)
3-trans-Caffeoyltormentic acid (CHEBI:168484) is a triterpenoid (CHEBI:36615)
IUPAC Name 
10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Manual XrefsDatabases
35014991ChemSpider
HMDB0040650HMDB