Structure Database (LMSD)

Common Name
ent-4-epi-11-D4t-NeuroP
Systematic Name
3-((1S,2S,5R)-5-hydroxy-2-((R,1E,5Z,8E,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl)-3-oxocyclopentyl)propanoic acid
Synonyms
LM ID
LMFA04010189
Formula
C22H32O5
Exact Mass
Calculate m/z
376.224975
Sum Composition
FA 22:6;O3
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)
LFXPXGFITAKPQF-FWFDEAQISA-N
InChi (Click to copy)
InChI=1S/C22H32O5/c1-2-3-4-5-6-7-8-9-10-11-17(23)12-13-18-19(14-15-22(26)27)21(25)16-20(18)24/h3-4,6-7,9-10,12-13,17-19,21,23,25H,2,5,8,11,14-16H2,1H3,(H,26,27)/b4-3-,7-6+,10-9-,13-12+/t17-,18+,19+,21-/m1/s1
SMILES (Click to copy)
C(CC[C@@H]1[C@H](O)CC(=O)[C@H]1/C=C/[C@H](O)C/C=C\C/C=C/C/C=C\CC)(=O)O

Other Databases

PubChem CID
131840509

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 404.91
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.16
Molar Refractivity 107.21

Admin

Created at
-
Updated at
-