CHEBI:166778 - 3alpha-Hydroxy-5beta-pregnane-20-one sulfate

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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 3alpha-Hydroxy-5beta-pregnane-20-one sulfate
ChEBI ID CHEBI:166778
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H34O5S
Net Charge 0
Average Mass 398.560
Monoisotopic Mass 398.21270
InChI InChI=1S/C21H34O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12H2,1-3H3,(H,23,24,25)/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1
InChIKey MENQCIVHHONJLU-YZRLXODZSA-N
SMILES S(O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)([C@H](CC4)C(=O)C)C)[H])(CC2)[H])[H])(CC1)C)[H])(O)(=O)=O
ChEBI Ontology
Outgoing 3alpha-Hydroxy-5beta-pregnane-20-one sulfate (CHEBI:166778) is a steroid sulfate (CHEBI:16158)
IUPAC Name
[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulate
Manual Xref Database
25056126 ChemSpider
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