Pregnanetriol

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Systematic / IUPAC Name: (3α,5β,20S)-Pregnane-3,17,20-triol

ID: Reference6181

Other Names: 5β-Pregnane-3α,17α,20α-triol;
Pregnantriol;
(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(S)-1-Hydroxyethyl]-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol ;
(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-Hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol;
3α,17α,20α-Trihydroxy-5β-pregnane

Formula: C21H36O3

Class: Endogenous Metabolites

Spectral Data

Pregnanetriol mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 1
No. of Spectra 371
Tandem Spectra MS1, MS2, MS3
Ionization Methods NSI
Analyzers IT; FT
Last Modification 12/19/2016 8:06:39 AM
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Identificators

InChI InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1
InChI Key SCPADBBISMMJAW-UHHUKTEYSA-N
Canonical SMILES CC(C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)O
CAS 1098459
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Other Names 5β-Pregnane-3α,17α,20α-triol;
Pregnantriol;
(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(S)-1-Hydroxyethyl]-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol ;
(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-Hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol;
3α,17α,20α-Trihydroxy-5β-pregnane

In Other Databases

ChEMBL CHEMBL1878246
PubChem 101967
ChemSpider 92121
Wikipedia Pregnanetriol
ChemIDPlus 001098459
ChEBI CHEBI:34464
KEGG C14680