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CHEBI:186138 - Neoallilogenin

Default Structure
ChEBI IDCHEBI:186138
ChEBI NameNeoallilogenin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O6
Net Charge0
Average Mass464.643
Monoisotopic Mass464.31379
SMILES[H][C@@]12C[C@@H](O)[C@@]3(O)C[C@@H](O)[C@H](O)C[C@]3(C)[C@@]1([H])CC[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/C27H44O6/c1-14-5-8-27(32-13-14)15(2)23-21(33-27)10-18-16-9-22(30)26(31)12-20(29)19(28)11-25(26,4)17(16)6-7-24(18,23)3/h14-23,28-31H,5-13H2,1-4H3/t14-,15-,16+,17-,18-,19+,20+,21-,22+,23-,24-,25+,26-,27+/m0/s1
InChIKeyJASYOPOIUHUBJK-QSCZZMGISA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Neoallilogenin (CHEBI:186138) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol
Manual XrefsDatabases
113385322ChemSpider
LMST01080023LIPID MAPS