EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:190853 - 3-O-trans-Feruloyleuscaphic acid

Default Structure
ChEBI IDCHEBI:190853
ChEBI Name3-O-trans-Feruloyleuscaphic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H56O8
Net Charge0
Average Mass664.880
Monoisotopic Mass664.39752
SMILES[H][C@]12CC=C3[C@@]4([H])[C@](C(=O)O)(CC[C@@H](C)[C@@]4(C)O)CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O)C[C@]21C
InChIInChI=1S/C40H56O8/c1-23-15-18-40(34(44)45)20-19-37(5)25(32(40)39(23,7)46)11-13-30-36(4)22-27(42)33(35(2,3)29(36)16-17-38(30,37)6)48-31(43)14-10-24-9-12-26(41)28(21-24)47-8/h9-12,14,21,23,27,29-30,32-33,41-42,46H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+/t23-,27-,29+,30-,32-,33-,36+,37-,38-,39-,40+/m1/s1
InChIKeyZLJNDEAZTHKUBC-BXRQEWOHSA-N
Species of MetaboliteComponentSourceComments
Oryza sativa (ncbitaxon:4530) root (BTO:0001188) MetaboLights (MTBLS4362)
ChEBI Ontology
Outgoing Relation(s)
3-O-trans-Feruloyleuscaphic acid (CHEBI:190853) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,11-dihydroxy-10-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-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