Structure Database (LMSD)

H H H O O O
Systematic Name
3-oxo-13,17-secoandrost-4-ene-17,13α-lactone
Synonyms
LM ID
LMST02020061
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)
CNIXJDVUMXTEKX-DZBHQSCQSA-N
InChi (Click to copy)
InChI=1S/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1
SMILES (Click to copy)
[C@]12([H])CC[C@]3(C)OC(CC[C@@]3([H])[C@]1([H])CCC1=CC(CC[C@]21C)=O)=O

References

Other Databases

KEGG ID
C04676
CHEBI ID
18084
PubChem CID
160753

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 45.44
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 4.10
Molar Refractivity 83.61

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Created at
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Updated at
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