In-Silico Structure Database (LMISSD)
Common Name
17-F4-NeuroP
Systematic Name
(4Z,7Z)-9-(3,5-dihydroxy-2-((1E,5Z)-3-hydroxyocta-1,5-dien-1-yl)cyclopentyl)nona-4,7-dienoic acid
LM ID
LMFA04010002
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
378.240625
Formula
Main
Classification
Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Neuroprostanes [FA0401]
String Representations
InChiKey (Click to copy)
DSZPTRJZWQQVFK-HOGCIABESA-N
InChi (Click to copy)
InChI=1S/C22H34O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+
SMILES (Click to copy)
CC/C=CCC(O)/C=C/C1C(C/C=CC/C=CCCC(O)=O)C(O)CC1O
References
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
1
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
407.55
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
4.23
Molar Refractivity
108.73