CHEBI:188014 - 3a,20b-Pregnanediol

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ChEBI Name 3a,20b-Pregnanediol
ChEBI ID CHEBI:188014
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C21H36O2
Net Charge 0
Average Mass 320.517
Monoisotopic Mass 320.27153
InChI InChI=1S/C21H36O2/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/h13-19,22-23H,4-12H2,1-3H3/t13-,14-,15+,16-,17?,18-,19-,20-,21+/m0/s1
InChIKey YWYQTGBBEZQBGO-LMYJKDMMSA-N
SMILES O[C@H](C1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
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 )
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ChEBI Ontology
Outgoing 3a,20b-Pregnanediol (CHEBI:188014) is a corticosteroid hormone (CHEBI:36699)
IUPAC Name
(3R,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Manual Xrefs Databases
8080823 ChemSpider
LMST02030198 LIPID MAPS
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