CHEBI:166779 - 3beta-Allotetrahydrocortisol

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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 3beta-Allotetrahydrocortisol
ChEBI ID CHEBI:166779
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C21H34O5
Net Charge 0
Average Mass 366.498
Monoisotopic Mass 366.24062
InChI InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKey AODPIQQILQLWGS-VSJLKEFSSA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@](C1)([C@](O)(CC3)C(=O)CO)C)[H])(CC[C@@]4([C@@]2(CC[C@H](O)C4)C)[H])[H])[H]
ChEBI Ontology
Outgoing 3beta-Allotetrahydrocortisol (CHEBI:166779) is a 21-hydroxy steroid (CHEBI:35344)
IUPAC Name
2-hydroxy-1-[(3S,5S,8S,9S,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
Manual Xrefs Databases
13628056 ChemSpider
HMDB0000314 HMDB
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Registry Number Type Source
651-43-4 CAS Registry Number ChemIDplus