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CHEBI:168065 - 3beta-3-Hydroxy-18-lupen-21-one

Default Structure
ChEBI IDCHEBI:168065
ChEBI Name3beta-3-Hydroxy-18-lupen-21-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H48O2
Net Charge0
Average Mass440.712
Monoisotopic Mass440.36543
SMILESCC(C)C1=C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC1=O
InChIInChI=1S/C30H48O2/c1-18(2)24-20(31)17-27(5)15-16-29(7)19(25(24)27)9-10-22-28(6)13-12-23(32)26(3,4)21(28)11-14-30(22,29)8/h18-19,21-23,32H,9-17H2,1-8H3
InChIKeyFLGCQFQUEPUAMZ-UHFFFAOYSA-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)
3beta-3-Hydroxy-18-lupen-21-one (CHEBI:168065) is a triterpenoid (CHEBI:36615)
IUPAC Name 
9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one
Manual XrefsDatabases
74886421ChemSpider
HMDB0035355HMDB