CHEBI:166817 - Clerosterol

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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 Clerosterol
ChEBI ID CHEBI:166817
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H48O
Net Charge 0
Average Mass 412.702
Monoisotopic Mass 412.37052
InChI InChI=1S/C29H48O/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/h10,20-21,23-27,30H,2,7-9,11-18H2,1,3-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey GHGKPLPBPGYSOO-FBZNIEFRSA-N
SMILES O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC[C@H](CC)C(C)=C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
ChEBI Ontology
Outgoing Clerosterol (CHEBI:166817) has parent hydride stigmastane (CHEBI:26773)
Clerosterol (CHEBI:166817) is a steroid (CHEBI:35341)
IUPAC Name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Manual Xrefs Databases
4446731 ChemSpider
LMST01040124 LIPID MAPS
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Registry Number Type Source
2364-23-0 CAS Registry Number ChemIDplus