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CHEBI:168388 - 3-O-p-trans-Coumaroylalphitolic acid

Default Structure
ChEBI IDCHEBI:168388
ChEBI Name3-O-p-trans-Coumaroylalphitolic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H54O6
Net Charge0
Average Mass618.855
Monoisotopic Mass618.39204
SMILESC=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CC(O)C(OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C39H54O6/c1-23(2)26-16-19-39(34(43)44)21-20-37(6)27(32(26)39)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-12,15,26-30,32-33,40-41H,1,13-14,16-22H2,2-7H3,(H,43,44)/b15-10+
InChIKeyAQHKWALTXQHZKK-XNTDXEJSSA-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-O-p-trans-Coumaroylalphitolic acid (CHEBI:168388) is a triterpenoid (CHEBI:36615)
IUPAC Name 
10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Manual XrefsDatabases
74886450ChemSpider
HMDB0036299HMDB