Structure Database (LMSD)

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
Status
Active
Exact Mass
Calculate m/z
316.203845
Formula
Abbrev



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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
PubChem CID
Cayman ID

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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