Structure Database (LMSD)
Systematic Name
16α-hydroxyandrost-4-ene-3,17-dione
Synonyms
LM ID
LMST02020065
Formula
Exact Mass
Calculate m/z
302.188195
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
SSBCZTXGVMMZOT-NBBHSKLNSA-N
InChi (Click to copy)
InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-16,21H,3-8,10H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C([C@H](O)C[C@@]21[H])=O)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
4
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
306.27
Topological Polar Surface Area
54.37
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
3.34
Molar Refractivity
83.62
Admin
Created at
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Updated at
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