In-Silico Structure Database (LMISSD)

Common Name
13-D4t-NeuroP
Systematic Name
(S,4Z,7Z,10Z,14E)-15-((1S,2R,5S)-2-ethyl-5-hydroxy-3-oxocyclopentyl)-13-hydroxypentadeca-4,7,10,14-tetraenoic acid
LM ID
LMFA04010218
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
376.224975
Formula
C22H32O5
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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)
BAWOSSADQOARSN-SQLZXENJSA-N
InChi (Click to copy)
1S/C22H32O5/c1-2-18-19(21(25)16-20(18)24)15-14-17(23)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-19,21,23,25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18+,19-,21-/m0/s1
SMILES (Click to copy)
CC[C@@H]1[C@H](/C=C/[C@@H](O)C/C=CC/C=CC/C=CCCC(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