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CHEBI:201063 - 3-o-acetyl-16alpha-hydroxydehydrotrametenolic acid

Default Structure
ChEBI IDCHEBI:201063
ChEBI Name3-o-acetyl-16alpha-hydroxydehydrotrametenolic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H48O5
Net Charge0
Average Mass512.731
Monoisotopic Mass512.35017
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H](C(CCC=C(C)C)C(=O)O)[C@H](O)C[C@@]4(C)C3=CC[C@H]2C1(C)C
InChIInChI=1S/C32H48O5/c1-19(2)10-9-11-21(28(35)36)27-24(34)18-32(8)23-12-13-25-29(4,5)26(37-20(3)33)15-16-30(25,6)22(23)14-17-31(27,32)7/h10,12,14,21,24-27,34H,9,11,13,15-18H2,1-8H3,(H,35,36)/t21?,24-,25+,26+,27+,30-,31-,32+/m1/s1
InChIKeyDLBLMTCYISHWGP-ZGWIZTTPSA-N
Species of MetaboliteComponentSourceComments
Wolfiporia cocos (ncbitaxon:81056) - DOI (10.1016/0031-9422(95)00182-7)
ChEBI Ontology
Outgoing Relation(s)
3-o-acetyl-16alpha-hydroxydehydrotrametenolic acid (CHEBI:201063) is a triterpenoid (CHEBI:36615)
IUPAC Name 
2-[(3S,5R,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
Manual XrefsDatabases
8159512ChemSpider