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CHEBI:185563 - 25-iso-etioline

ChEBI IDCHEBI:185563
ChEBI Name25-iso-etioline
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H43NO2
Net Charge0
Average Mass413.646
Monoisotopic Mass413.32938
SMILES[H][C@]1([C@H](C)C2=NC[C@H](C)CC2)[C@H](O)C[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
InChIInChI=1S/C27H43NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,24-25,29-30H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,24-,25+,26+,27+/m1/s1
InChIKeyJMSRDKIFVZVAMX-FZHOSMKISA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
25-iso-etioline (CHEBI:185563) is a steroid alkaloid (CHEBI:26767)
IUPAC Name 
(3S,8S,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
Manual XrefsDatabases
LMST01150011LIPID MAPS
24823324ChemSpider