In-Silico Structure Database (LMISSD)

Common Name
7-epi-14-D4t-NeuroP
Systematic Name
(Z)-6-((1R,2R,5S)-5-hydroxy-2-((S,1E,5Z,8Z)-3-hydroxyundeca-1,5,8-trien-1-yl)-3-oxocyclopentyl)hex-4-enoic acid
LM ID
LMFA04010232
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
376.224975
Formula
C22H32O5
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)
QDNLJXBCTCRCRZ-QOKYXPHSSA-N
InChi (Click to copy)
1S/C22H32O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-20,23-24H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+/t17-,18+,19+,20-/m0/s1
SMILES (Click to copy)
CC/C=CC/C=CC[C@@H](O)/C=C/[C@H]1[C@H](C/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