Structure Database (LMSD)

Common Name
Pregn-5-ene-3beta,17alpha,20alpha-triol
Systematic Name
Pregn-5-en-3β,17α,20S-triol
Synonyms
  • delta 5-Pregnenetriol
LM ID
LMST02030263
Formula
C21H34O3
Exact Mass
Calculate m/z
334.250795
Sum Composition
ST 21:1;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

Reactions

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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Steroid excretion in a case of adrenocortical carcinoma. V. delta 5-Pregnenetriol-3 beta, 17 alpha, 20 alpha.,
J Biol Chem, 1950
Pubmed ID: 14794698

String Representations

InChiKey (Click to copy)
XGUQCUDPXSTKLI-PUOFRWEFSA-N
InChi (Click to copy)
InChI=1S/C21H34O3/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/h4,13,15-18,22-24H,5-12H2,1-3H3/t13-,15-,16+,17-,18-,19-,20-,21-/m0/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@]([C@H](C)O)(O)CC[C@]13[H]

Other Databases

PubChem CID
150863

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 346.15
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 4.28
Molar Refractivity 95.88

Admin

Created at
8th Aug 2022
Updated at
8th Aug 2022