In-Silico Structure Database (LMISSD)

Common Name
ent-4-epi-11-J4-NeuroP
Systematic Name
3-((1S,5R)-5-((R,1E,5Z,8E,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl)-4-oxocyclopent-2-en-1-yl)propanoic acid
LM ID
LMFA04010484
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
358.214410
Formula
C22H30O4
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
AEZQJXCVFMJSEE-DZAKIMEDSA-N
InChi (Click to copy)
1S/C22H30O4/c1-2-3-4-5-6-7-8-9-10-11-19(23)14-15-20-18(12-16-21(20)24)13-17-22(25)26/h3-4,6-7,9-10,12,14-16,18-20,23H,2,5,8,11,13,17H2,1H3,(H,25,26)/b4-3-,7-6+,10-9-,15-14+/t18-,19-,20-/m1/s1
SMILES (Click to copy)
CC/C=CC/C=C/C/C=CC[C@@H](O)/C=C/[C@@H]1[C@@H](CCC(O)=O)C=CC1=O

References

Other Databases

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