Structure Database (LMSD)

O O OH
Common Name
15-deoxy-delta-12,14-PGA2
Systematic Name
9-oxo-5Z,10,12Z,14E-prostatetraenoic acid
Synonyms
  • 15d-Prostaglandin A2
  • 15d-PGA2
  • 15-deoxy-PGA2
LM ID
LMFA03010172
Formula
C20H28O3
Exact Mass
Calculate m/z
316.203845
Sum Composition
FA 20:6;O
Status
Active
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Main

Classification

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

String Representations

InChiKey (Click to copy)
BHHHGDAJJMEHST-NBIYZLHXSA-N
InChi (Click to copy)
InChI=1S/C20H28O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,12,15-16,18H,2-5,8,11,13-14H2,1H3,(H,22,23)/b9-6+,10-7-,17-12-/t18-/m1/s1
SMILES (Click to copy)
C(CCC/C=C\C[C@@H]1/C(=C\C=C\CCCCC)/C=CC1=O)(=O)O

References

Other Databases

CHEBI ID
63975
PubChem CID
16061104
Cayman ID
10265

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 352.73
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.01
Molar Refractivity 94.25

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Created at
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Updated at
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