Structure Database (LMSD)

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

Admin

Created at
-
Updated at
-