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CHEBI:168193 - 3-trans-p-Coumaroylrotundic acid

Default Structure
ChEBI IDCHEBI:168193
ChEBI Name3-trans-p-Coumaroylrotundic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H54O7
Net Charge0
Average Mass634.854
Monoisotopic Mass634.38695
SMILESCC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)/C=C/c6ccc(O)cc6)C(C)(CO)C5CCC43C)C2C1(C)O
InChIInChI=1S/C39H54O7/c1-24-15-20-39(33(43)44)22-21-36(4)27(32(39)38(24,6)45)12-13-29-34(2)18-17-30(35(3,23-40)28(34)16-19-37(29,36)5)46-31(42)14-9-25-7-10-26(41)11-8-25/h7-12,14,24,28-30,32,40-41,45H,13,15-23H2,1-6H3,(H,43,44)/b14-9+
InChIKeyWSWPNGAODCKAHB-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)
3-trans-p-Coumaroylrotundic acid (CHEBI:168193) is a triterpenoid (CHEBI:36615)
IUPAC Name 
1-hydroxy-9-(hydroxymethyl)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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
35014996ChemSpider
HMDB0040667HMDB