Structure Database (LMSD)

O O O
Common Name
PGA2 1,15-lactone
Systematic Name
9-oxo-5Z,10,13E-prostatrienoic acid-1,15S-lactone
Synonyms
  • Prostaglandin A2 1,15-lactone
LM ID
LMFA03010200
Formula
C20H28O3
Exact Mass
Calculate m/z
316.203845
Sum Composition
FA 20:6;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
XVEUTSYMDSLSBX-FOSBLDSVSA-N
InChi (Click to copy)
InChI=1S/C20H28O3/c1-2-3-6-9-17-14-12-16-13-15-19(21)18(16)10-7-4-5-8-11-20(22)23-17/h4,7,12-18H,2-3,5-6,8-11H2,1H3/b7-4-,14-12+/t16-,17-,18+/m0/s1
SMILES (Click to copy)
O=C1C=C[C@@H]2C=C[C@H](CCCCC)OC(CCCC=CC[C@H]21)=O

References

Other Databases

CHEBI ID
185788
PubChem CID
42607300

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 2
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 343.01
Topological Polar Surface Area 45.44
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 4.82
Molar Refractivity 92.41

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Updated at
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