Structure Database (LMSD)

Systematic Name
5a-Androstane-3a,17a-diol
Synonyms
LM ID
LMST02020096
Status
Active
Exact Mass
Calculate m/z
292.24023
Formula
C19H32O2
Abbrev
ST 19:0;O2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
CBMYJHIOYJEBSB-CUZKMJQKSA-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-/m0/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](O)CC[C@@]21[H]

References

Other Databases

HMDB ID
HMDB0000458
PubChem CID
9857254

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

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Updated at
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