Structure Database (LMSD)

OH HO HO OH N H O
Common Name
8-iso-PGF2alpha III-EA
Systematic Name
N-([8S,12R]9S,11R,15S-trihydroxy-5Z,13E-prostadienoyl)-ethanolamine
Synonyms
  • 8-iso-PGF2alpha-ethanolamine
LM ID
LMFA03110015
Formula
C22H39NO5
Exact Mass
Calculate m/z
397.282824
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Isoprostanes [FA0311]

String Representations

InChiKey (Click to copy)
XCVCLIRZZCGEMU-JJPTUHNDSA-N
InChi (Click to copy)
InChI=1S/C22H39NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4-,13-12+/t17-,18-,19+,20-,21+/m0/s1
SMILES (Click to copy)
C([C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)/C=C\CCCC(NCCO)=O

References

Other Databases

CHEBI ID
187201
PubChem CID
44256512
Cayman ID
10005764

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 423.83
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP 3.50
Molar Refractivity 113.12

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Created at
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Updated at
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