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CHEBI:196789 - 18:0 Sitosteryl ester

Default Structure
ChEBI IDCHEBI:196789
ChEBI Name18:0 Sitosteryl ester
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SubmitterMetaboLights
DownloadsMolfile
FormulaC47H84O2
Net Charge0
Average Mass681.187
Monoisotopic Mass680.64713
SMILES[H][C@@]12CC=C3C[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)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/C47H84O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h27,36-38,40-44H,8-26,28-35H2,1-7H3/t37-,38-,40+,41+,42-,43+,44+,46+,47-/m1/s1
InChIKeyZXGIHLGVUYXAEI-QXKOIZLYSA-N
ChEBI Ontology
Outgoing Relation(s)
18:0 Sitosteryl ester (CHEBI:196789) 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] octadecanoate
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