Structure Database (LMSD)

OH O H H H OH O
Common Name
testolic acid
Systematic Name
13-hydroxy-3-oxo-13,17-secoandrost-4-en-17-oic acid
Synonyms
  • Testolate
  • testolic acid
LM ID
LMST02020081
Formula
C19H28O4
Exact Mass
Calculate m/z
320.19876
Sum Composition
ST 19:2;O4
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)
KMUJXIPRPXRPTP-DZBHQSCQSA-N
InChi (Click to copy)
InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/t14-,15+,16+,18+,19+/m1/s1
SMILES (Click to copy)
[C@]12([C@@]3(C)CCC(=O)C=C3CC[C@@]1([H])[C@]([H])(CCC(O)=O)[C@](O)(C)CC2)[H]

References

Other Databases

KEGG ID
C01618
CHEBI ID
17525
PubChem CID
439534

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 327.42
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.62
Molar Refractivity 87.37

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Created at
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Updated at
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