Structure Database (LMSD)

Common Name
ent-8-A2-IsoP
Systematic Name
(R,5Z,9E)-8-hydroxy-10-((1S,5S)-2-oxo-5-pentylcyclopent-3-en-1-yl)deca-5,9-dienoic acid
Synonyms
  • (8R)-8-A2-IsoP[11S,15S]
LM ID
LMFA03110270
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)
WCMBVZNXINALLE-KRKSYEERSA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-3-6-9-16-12-15-19(22)18(16)14-13-17(21)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17+,18-/m0/s1
SMILES (Click to copy)
C(CCC/C=C\C[C@@H](O)/C=C/[C@@H]1C(=O)C=C[C@@H]1CCCCC)(=O)O

Other Databases

PubChem CID
131840063

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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