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CHEBI:176163 - Feruloyl-beta-sitosterol

Default Structure
ChEBI IDCHEBI:176163
ChEBI NameFeruloyl-beta-sitosterol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H58O4
Net Charge0
Average Mass590.889
Monoisotopic Mass590.43351
SMILES[H][C@@]12CC=C3C[C@@H](OC(=O)/C=C/c4ccc(O)c(OC)c4)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CC[C@@H](CC)C(C)C
InChIInChI=1S/C39H58O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,13,17-18,23,25-26,28,30-34,40H,8-9,12,14-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,30+,31+,32-,33+,34+,38+,39-/m1/s1
InChIKeyROUSJNZGMHNWOS-OJJOFZOASA-N
ChEBI Ontology
Outgoing Relation(s)
Feruloyl-beta-sitosterol (CHEBI:176163) is a triterpenoid (CHEBI:36615)
IUPAC Name 
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Manual XrefsDatabases
8114061ChemSpider
HMDB0041146HMDB
Registry NumbersSources
CAS:286011-30-1ChemIDplus