Structure Database (LMSD)

Common Name
5beta-androstane-3alpha,17beta-diol
Systematic Name
5β-androstane-3α,17β-diol
Synonyms
  • (3alpha,5beta,17beta)-androstane-3,17-diol
  • 3alpha,17beta-dihydroxyetiocholane
LM ID
LMST02020077
Formula
C19H32O2
Exact Mass
Calculate m/z
292.24023
Sum Composition
ST 19:0;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C19 steroids (androgens) and derivatives [ST0202]

String Representations

InChiKey (Click to copy)
CBMYJHIOYJEBSB-GCXXXECGSA-N
InChi (Click to copy)
InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18+,19+/m1/s1
SMILES (Click to copy)
C1C[C@@H](O)C[C@@]2([H])CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@H](O)CC[C@]13[H]

Other Databases

HMDB ID
HMDB0000551
CHEBI ID
36714
PubChem CID
134494
Cayman ID
33569

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 4
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 305.40
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 4.32
Molar Refractivity 84.76

Admin

Created at
-
Updated at
9th Jun 2022