Structure Database (LMSD)

Systematic Name
3α-hydroxy-5β-androstan-17-one
Synonyms
LM ID
LMST02020059
Status
Active
Exact Mass
Calculate m/z
290.22458
Formula
C19H30O2
Abbrev
ST 19:1;O2
Show lipids differing only in stereochemistry/bond geometry
View MoNA MS spectra
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)
QGXBDMJGAMFCBF-BNSUEQOYSA-N
InChi (Click to copy)
InChI=1S/C19H30O2/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/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@]3([H])C[C@@H](CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(CC[C@@]21[H])=O)O

References

Other Databases

Wikipedia
Etiocholanolone
KEGG ID
C04373
HMDB ID
HMDB0000490
CHEBI ID
28195
PubChem CID
5880
Cayman ID
34501

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 4
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 302.76
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.25
Molar Refractivity 83.25

Admin

Created at
-
Updated at
9th Jun 2022