Structure Database (LMSD)

Common Name
8-epi-5-J2-IsoP
Systematic Name
(S,E)-5-hydroxy-7-((S,E)-2-((Z)-oct-2-en-1-ylidene)-3-oxocyclopentyl)hept-6-enoic acid
Synonyms
  • (5S)-5-J2-IsoP[8R,12R]
LM ID
LMFA03110278
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)
SOBQKRZRYGOIMU-YWEHKMTPSA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-3-4-5-6-7-10-18-16(13-15-19(18)22)12-14-17(21)9-8-11-20(23)24/h6-7,10,12,14,16-17,21H,2-5,8-9,11,13,15H2,1H3,(H,23,24)/b7-6-,14-12+,18-10+/t16-,17+/m1/s1
SMILES (Click to copy)
C(CCC[C@H](O)/C=C/[C@@H]1CCC(=O)/C/1=C/C=C\CCCCC)(=O)O

Other Databases

PubChem CID
131840070

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 364.16
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.49
Molar Refractivity 96.24

Admin

Created at
-
Updated at
-