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CHEBI:185687 - Herbasterol

ChEBI IDCHEBI:185687
ChEBI NameHerbasterol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H48O6
Net Charge0
Average Mass468.675
Monoisotopic Mass468.34509
SMILES[H][C@@]1([C@]2([H])C[C@@H](O)[C@]3([H])C[C@H](O)[C@@H](O)C[C@]3(CO)C2=O)CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]1(C)CCO
InChIInChI=1S/C27H48O6/c1-16(2)6-5-7-17(3)19-8-9-20(26(19,4)10-11-28)18-12-22(30)21-13-23(31)24(32)14-27(21,15-29)25(18)33/h16-24,28-32H,5-15H2,1-4H3/t17-,18+,19-,20+,21+,22-,23+,24+,26-,27-/m1/s1
InChIKeyUWPWCNUBZQKCGV-YJJKLKRJSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Herbasterol (CHEBI:185687) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
(2S,4R,4aR,6S,7S,8aS)-4,6,7-trihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
Manual XrefsDatabases
LMST01010292LIPID MAPS
10280906ChemSpider