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CHEBI:184108 - Stigmasta-4,22-dien-3-one

ChEBI IDCHEBI:184108
ChEBI NameStigmasta-4,22-dien-3-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H46O
Net Charge0
Average Mass410.686
Monoisotopic Mass410.35487
SMILES[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)/C=C/[C@@H](CC)C(C)C
InChIInChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1
InChIKeyMKGZDUKUQPPHFM-LPJPOILFSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) small intestine (BTO:0000651) MetaboLights (MTBLS3486) Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424]
Nippostrongylus brasiliensis (ncbitaxon:27835) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3486)
ChEBI Ontology
Outgoing Relation(s)
Stigmasta-4,22-dien-3-one (CHEBI:184108) has parent hydride stigmastane (CHEBI:26773)
Stigmasta-4,22-dien-3-one (CHEBI:184108) is a steroid (CHEBI:35341)
IUPAC Name 
(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Manual XrefsDatabases
4946289ChemSpider