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CHEBI:168787 - (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid

Default Structure
ChEBI IDCHEBI:168787
ChEBI Name(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H48O6
Net Charge0
Average Mass528.730
Monoisotopic Mass528.34509
SMILESCC(=O)OC(C/C=C(\C)C(=O)O)C(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C
InChIInChI=1S/C32H48O6/c1-18(28(36)37)9-11-24(38-20(3)33)19(2)23-17-27(35)32(8)22-10-12-25-29(4,5)26(34)14-15-30(25,6)21(22)13-16-31(23,32)7/h9-10,13,19,23-27,34-35H,11-12,14-17H2,1-8H3,(H,36,37)/b18-9+
InChIKeyPXBRGMAJKPPNOG-GIJQJNRQSA-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)
(22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid (CHEBI:168787) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(E)-5-acetyloxy-6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
Manual XrefsDatabases
HMDB0035225HMDB