CHEBI:166814 - Demissidine

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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 Demissidine
ChEBI ID CHEBI:166814
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H45NO
Net Charge 0
Average Mass 399.663
Monoisotopic Mass 399.35012
InChI InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1
InChIKey JALVTHFTYRPDMB-HRRTYWNUSA-N
SMILES O[C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](N6[C@@]([C@H]5C)(CC[C@@H](C6)C)[H])(C4)[H])[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Demissidine (CHEBI:166814) is a alkaloid (CHEBI:22315)
Demissidine (CHEBI:166814) is a organic heteropolycyclic compound (CHEBI:38166)
Demissidine (CHEBI:166814) is a steroid (CHEBI:35341)
IUPAC Name
(1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-ol
Manual Xrefs Databases
91607 ChemSpider
LMST01150001 LIPID MAPS
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Registry Number Type Source
474-08-8 CAS Registry Number ChemIDplus