Structure Database (LMSD)

Common Name
PGI2-EA
Systematic Name
N-(6,9S-epoxy-11R,15S-dihydoxy-5Z,13E-prostadienoyl)-ethanolamine
Synonyms
  • Prostaglandin I2-EA
  • Prostamine-I2
  • PMI2
LM ID
LMFA03010218
Status
Active
Exact Mass
Calculate m/z
395.267174
Formula
C22H37NO5
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
QLBALZYOTXGTDQ-VFFCLECNSA-N
InChi (Click to copy)
InChI=1S/C22H37NO5/c1-2-3-4-7-16(25)10-11-18-19-14-17(28-21(19)15-20(18)26)8-5-6-9-22(27)23-12-13-24/h8,10-11,16,18-21,24-26H,2-7,9,12-15H2,1H3,(H,23,27)/b11-10+,17-8-/t16-,18+,19+,20+,21-/m0/s1
SMILES (Click to copy)
[C@@H]1(O)C[C@@H]2O/C(=C\CCCC(=O)NCCO)/C[C@@H]2[C@H]1/C=C/[C@@H](O)CCCCC

References

Other Databases

CHEBI ID
165338
PubChem CID
53477456

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 2
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 411.47
Topological Polar Surface Area 101.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.86
Molar Refractivity 110.93

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Created at
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Updated at
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