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CHEBI:169189 - Murrayenol

Default Structure
ChEBI IDCHEBI:169189
ChEBI NameMurrayenol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H46O4
Net Charge0
Average Mass470.694
Monoisotopic Mass470.33961
SMILESCC1(C)OC1C1CC(C2CCC3(C)C4=CCC5C(C)(C)C(O)C=CC5(C)C4CCC23C)C(O)O1
InChIInChI=1S/C30H46O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,12-13,17-19,21-25,31-32H,9-11,14-16H2,1-7H3
InChIKeyIXMBCIFWOAKVNY-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)
Murrayenol (CHEBI:169189) is a triterpenoid (CHEBI:36615)
IUPAC Name 
5-(3,3-dimethyloxiran-2-yl)-3-(3-hydroxy-4,4,10,13,14-pentamethyl-5,6,9,11,12,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl)oxolan-2-ol
Manual XrefsDatabases
74886371ChemSpider
HMDB0029345HMDB