Structure Database (LMSD)

OH O O O OH
Common Name
PGK1
Systematic Name
9,11-dioxo-15S-hydroxy-13E-prostenoic acid
Synonyms
  • Prostaglandin K1
LM ID
LMFA03010170
Formula
C20H32O5
Exact Mass
Calculate m/z
352.224975
Sum Composition
FA 20:4;O3
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)
KJWZYMMLVHIVSU-IYCNHOCDSA-N
InChi (Click to copy)
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,21H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+/m0/s1
SMILES (Click to copy)
C(CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)C(=O)CC1=O)(=O)O

References

Other Databases

CHEBI ID
165340
PubChem CID
16061102
Cayman ID
18800

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 375.59
Topological Polar Surface Area 91.67
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.97
Molar Refractivity 96.75

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Created at
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Updated at
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