Structure Database (LMSD)

O OH O O
Common Name
13,14-dihydro-15-keto-PGA2
Systematic Name
9,15-dioxo-5Z,10-prostadienoic acid
Synonyms
  • 13,14-dihydro-15-keto-Prostaglandin A2
LM ID
LMFA03010033
Formula
C20H30O4
Exact Mass
Calculate m/z
334.21441
Sum Composition
FA 20:5;O2
Status
Active
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Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Prostaglandins [FA0301]

String Representations

InChiKey (Click to copy)
FMKLAIBZMCURLI-BFVRRIQPSA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,13,15-16,18H,2-3,5-6,8-12,14H2,1H3,(H,23,24)/b7-4-/t16-,18+/m0/s1
SMILES (Click to copy)
[C@H]1(CCC(=O)CCCCC)C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O

References

Other Databases

HMDB ID
HMDB0001244
CHEBI ID
89315
LIPIDBANK ID
XPR1729
PubChem CID
5283042
Cayman ID
10260

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 364.16
Topological Polar Surface Area 71.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.49
Molar Refractivity 94.75

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Created at
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Updated at
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