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CHEBI:184145 - 9(11)-dehydroxyhecogenin

Default Structure
ChEBI IDCHEBI:184145
ChEBI Name9(11)-dehydroxyhecogenin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H44O4
Net Charge0
Average Mass444.656
Monoisotopic Mass444.32396
SMILES[H][C@@]12CC[C@]3([H])C(=CC(=O)[C@]4(C)[C@@H](CC)[C@@H](O[C@@]5(C)CC[C@@H](C)CO5)C[C@@]34[H])[C@@]1(C)CC[C@H](O)C2
InChIInChI=1S/C28H44O4/c1-6-21-24(32-27(4)12-9-17(2)16-31-27)14-23-20-8-7-18-13-19(29)10-11-26(18,3)22(20)15-25(30)28(21,23)5/h15,17-21,23-24,29H,6-14,16H2,1-5H3/t17-,18+,19+,20-,21+,23+,24+,26+,27+,28-/m1/s1
InChIKeyBAGNTPMCFKRYDU-NKGGLEGASA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) serum (BTO:0001239) MetaboLights (MTBLS3725)
ChEBI Ontology
Outgoing Relation(s)
9(11)-dehydroxyhecogenin (CHEBI:184145) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(3S,5S,8S,10S,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
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