Structure Database (LMSD)

H H H O OH O
Systematic Name
16α-hydroxyandrost-4-ene-3,17-dione
Synonyms
LM ID
LMST02020065
Formula
C19H26O3
Exact Mass
Calculate m/z
302.188195
Sum Composition
ST 19:3;O3
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)
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

References

Other Databases

KEGG ID
C05140
HMDB ID
HMDB0006774
CHEBI ID
27582
PubChem CID
440574

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

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Created at
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Updated at
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