CHEBI:185563 - 25-iso-etioline

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 25-iso-etioline
ChEBI ID CHEBI:185563
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H43NO2
Net Charge 0
Average Mass 413.646
Monoisotopic Mass 413.32938
InChI InChI=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
InChIKey JMSRDKIFVZVAMX-FZHOSMKISA-N
SMILES O[C@H]1[C@@]([C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC2)[H])[H])(C1)[H])C)([C@@H](C5=NC[C@@H](CC5)C)C)[H]
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
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ChEBI Ontology
Outgoing 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 Xrefs Databases
24823324 ChemSpider
LMST01150011 LIPID MAPS
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