Structure Database (LMSD)

Common Name
ent-17-J4-NeuroP
Systematic Name
(4Z,7Z)-9-((1R,5R)-5-((R,1E,5Z)-3-hydroxyocta-1,5-dien-1-yl)-4-oxocyclopent-2-en-1-yl)nona-4,7-dienoic acid
Synonyms
  • (17R)-17-J4-NeuroP[10S,14S]
LM ID
LMFA04010510
Formula
C22H30O4
Exact Mass
Calculate m/z
358.21441
Sum Composition
FA 22:7;O2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Neuroprostanes [FA0401]

String Representations

InChiKey (Click to copy)
KFGNERRZYLGTOE-CCSCYTEWSA-N
InChi (Click to copy)
InChI=1S/C22H30O4/c1-2-3-8-12-19(23)15-16-20-18(14-17-21(20)24)11-9-6-4-5-7-10-13-22(25)26/h3,5-9,14-20,23H,2,4,10-13H2,1H3,(H,25,26)/b7-5-,8-3-,9-6-,16-15+/t18-,19-,20-/m1/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C[C@@H]1C=CC(=O)[C@@H]1/C=C/[C@H](O)C/C=C\CC)(=O)O

Other Databases

PubChem CID
131840827

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 393.48
Topological Polar Surface Area 74.6
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.67
Molar Refractivity 105.22

Admin

Created at
-
Updated at
-