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CHEBI:186902 - Kammogenin

Default Structure
ChEBI IDCHEBI:186902
ChEBI NameKammogenin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H40O5
Net Charge0
Average Mass444.612
Monoisotopic Mass444.28757
SMILES[H][C@@]12CC=C3C[C@@H](O)[C@H](O)C[C@]3(C)[C@@]1([H])CC(=O)[C@@]1(C)[C@@]2([H])C[C@]2([H])O[C@]3(CC[C@@H](C)CO3)[C@@H](C)[C@]12[H]
InChIInChI=1S/C27H40O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h5,14-15,17-22,24,28-29H,6-13H2,1-4H3/t14-,15+,17-,18+,19+,20-,21-,22+,24+,25+,26-,27-/m1/s1
InChIKeyVSDHOXTXGGJBPB-CIKVEIHBSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Kammogenin (CHEBI:186902) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one
Manual XrefsDatabases
113385329ChemSpider
LMST01080040LIPID MAPS
Registry NumbersSources
CAS:564-44-3ChemIDplus