In-Silico Structure Database (LMISSD)
Common Name
7-epi-4-D4t-NeuroP
Systematic Name
(S,E)-4-hydroxy-6-((1R,2R,5S)-5-hydroxy-3-oxo-2-((2Z,5Z,8Z)-undeca-2,5,8-trien-1-yl)cyclopentyl)hex-5-enoic acid
LM ID
LMFA04010152
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
376.224975
Formula
Main
Classification
Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Neuroprostanes [FA0401]
String Representations
InChiKey (Click to copy)
IDXBOXWUWDDSSX-YDLQHRLWSA-N
InChi (Click to copy)
1S/C22H32O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-19,21,23,25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17-,18-,19-,21+/m1/s1
SMILES (Click to copy)
CC/C=CC/C=CC/C=CC[C@@H]1[C@@H](/C=C/[C@@H](O)CCC(O)=O)[C@@H](O)CC1=O
References
Other Databases
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