Structure Database (LMSD)

Systematic Name
5a-Androst-3-en-17-one
Synonyms
LM ID
LMST02020094
Formula
C19H28O
Exact Mass
Calculate m/z
272.214015
Sum Composition
ST 19:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
RJWNCDOWHNLVPF-HKQXQEGQSA-N
InChi (Click to copy)
InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3,5,13-16H,4,6-12H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@@]3([H])C=CCC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]

References

Other Databases

HMDB ID
HMDB0006046
CHEBI ID
86393
PubChem CID
11807837

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 4
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 291.33
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 4.76
Molar Refractivity 81.26

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Created at
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Updated at
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