Structure Database (LMSD)

Common Name
12-A2-IsoP
Systematic Name
4-((1R,2R)-2-((S,1E,5Z)-3-hydroxyundeca-1,5-dien-1-yl)-5-oxocyclopent-3-en-1-yl)butanoic acid
Synonyms
  • (12S)-12-A2-IsoP[5R,9R]
LM ID
LMFA03110248
Formula
C20H30O4
Exact Mass
Calculate m/z
334.21441
Sum Composition
FA 20:5;O2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
MTFMYYFQAUYNRG-SEIRXARCSA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-3-4-5-6-7-9-17(21)14-12-16-13-15-19(22)18(16)10-8-11-20(23)24/h6-7,12-18,21H,2-5,8-11H2,1H3,(H,23,24)/b7-6-,14-12+/t16-,17+,18-/m1/s1
SMILES (Click to copy)
C(CCC[C@H]1C(=O)C=C[C@H]1/C=C/[C@@H](O)C/C=C\CCCCC)(=O)O

Other Databases

PubChem CID
131840041

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 364.16
Topological Polar Surface Area 74.6
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.34
Molar Refractivity 96.17

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Created at
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Updated at
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