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CHEBI:186718 - Tokorogenin

Default Structure
ChEBI IDCHEBI:186718
ChEBI NameTokorogenin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O5
Net Charge0
Average Mass448.644
Monoisotopic Mass448.31887
SMILES[H][C@]12CC[C@@]3([H])[C@]4([H])C[C@]5([H])O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@]5([H])[C@@]4(C)CC[C@]3([H])[C@@]1(C)[C@H](O)[C@H](O)[C@@H](O)C2
InChIInChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)22-21(32-27)12-19-17-6-5-16-11-20(28)23(29)24(30)26(16,4)18(17)8-9-25(19,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20+,21+,22+,23-,24-,25+,26+,27-/m1/s1
InChIKeySRTGQBIWSBCVSM-RXWDRLOESA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Tokorogenin (CHEBI:186718) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15R,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16-triol
Manual XrefsDatabases
20148244ChemSpider
LMST01080027LIPID MAPS