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CHEBI:186802 - (-)-16alpha,17-Dihydroxy-atisan-3-one

ChEBI IDCHEBI:186802
ChEBI Name(-)-16alpha,17-Dihydroxy-atisan-3-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H32O3
Net Charge0
Average Mass320.473
Monoisotopic Mass320.23514
SMILES[H][C@@]12CC3CC[C@@]1(CC[C@]1([H])C(C)(C)C(=O)CC[C@@]21C)C[C@]3(O)CO
InChIInChI=1S/C20H32O3/c1-17(2)14-5-9-19-8-4-13(20(23,11-19)12-21)10-15(19)18(14,3)7-6-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13?,14-,15+,18-,19-,20+/m1/s1
InChIKeyGFMRAAZMCOCUCY-NMVHXVBCSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
(-)-16alpha,17-Dihydroxy-atisan-3-one (CHEBI:186802) has parent hydride atisane (CHEBI:36471)
(-)-16alpha,17-Dihydroxy-atisan-3-one (CHEBI:186802) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(1S,4S,9S,10R,13R)-13-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one
Manual XrefsDatabases
24846783ChemSpider