CHEBI:166781 - Pregn-5-ene-3beta,20alpha-diol

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Pregn-5-ene-3beta,20alpha-diol
ChEBI ID CHEBI:166781
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H34O2
Net Charge 0
Average Mass 318.501
Monoisotopic Mass 318.25588
InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,13,15-19,22-23H,5-12H2,1-3H3/t13-,15-,16-,17+,18-,19-,20-,21+/m0/s1
InChIKey QAAQQTDJEXMIMF-YZXCLFAISA-N
SMILES O[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC2)[H])[H])(CC1)[H])C)[H])C
Roles Classification
Biological Role(s): hormone
Originally referring to an endogenous compound that is formed in specialized organ or group of cells and carried to another organ or group of cells, in the same organism, upon which it has a specific regulatory function, the term is now commonly used to include non-endogenous, semi-synthetic and fully synthetic analogues of such compounds.
(via steroid hormone )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Pregn-5-ene-3beta,20alpha-diol (CHEBI:166781) is a corticosteroid hormone (CHEBI:36699)
IUPAC Name
(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-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
85008 ChemSpider
LMST02030205 LIPID MAPS
View more database links
Registry Number Type Source
901-56-4 CAS Registry Number ChemIDplus