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CHEBI:228849 - Alisol C 23-acetate

Default Structure
ChEBI IDCHEBI:228849
ChEBI NameAlisol C 23-acetate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H48O6
Net Charge0
Average Mass528.730
Monoisotopic Mass528.34509
SMILES[H][C@@]12[C@@H](O)CC3=C([C@H](C)C[C@H](OC(C)=O)[C@@]4([H])OC4(C)C)C(=O)C[C@]3(C)[C@@]1(C)CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C
InChIInChI=1S/C32H48O6/c1-17(14-22(37-18(2)33)27-29(5,6)38-27)25-19-15-20(34)26-30(7)12-11-24(36)28(3,4)23(30)10-13-31(26,8)32(19,9)16-21(25)35/h17,20,22-23,26-27,34H,10-16H2,1-9H3/t17-,20+,22+,23+,26+,27-,30+,31+,32+/m1/s1
InChIKeyKOOCQNIPRJEMDH-QSKXMHMESA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
ChEBI Ontology
Outgoing Relation(s)
Alisol C 23-acetate (CHEBI:228849) is a triterpenoid (CHEBI:36615)
IUPAC Name 
[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] acetate
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