CHEBI:166815 - Tomatidinol

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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 Tomatidinol
ChEBI ID CHEBI:166815
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C27H43NO2
Net Charge 0
Average Mass 413.646
Monoisotopic Mass 413.32938
InChI InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16?,17-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKey KWVISVAMQJWJSZ-ZUKVSWLHSA-N
SMILES O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)([C@@]5(C(=CC4)C[C@@H](O)CC5)C)[H])[H])(C2)[H])C)([C@@H]([C@@]16NCC(CC6)C)C)[H])[H]
ChEBI Ontology
Outgoing Tomatidinol (CHEBI:166815) is a azaspiro compound (CHEBI:35624)
Tomatidinol (CHEBI:166815) is a oxaspiro compound (CHEBI:37948)
Tomatidinol (CHEBI:166815) is a steroid (CHEBI:35341)
IUPAC Name
(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
Manual Xrefs Databases
17221017 ChemSpider
LMST01150005 LIPID MAPS
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