In-Silico Structure Database (LMISSD)

Common Name
17-epi-17-D4t-NeuroP
Systematic Name
(4Z,7Z)-9-((1S,2R,5S)-5-hydroxy-2-((R,1E,5Z)-3-hydroxyocta-1,5-dien-1-yl)-3-oxocyclopentyl)nona-4,7-dienoic acid
LM ID
LMFA04010246
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
376.224975
Formula
C22H32O5
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Neuroprostanes [FA0401]

String Representations

InChiKey (Click to copy)
WGWLXYZABPWUEU-GMGVDRNDSA-N
InChi (Click to copy)
1S/C22H32O5/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/h3,5-9,14-15,17-20,23-24H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18+,19-,20+/m1/s1
SMILES (Click to copy)
CC/C=CC[C@@H](O)/C=C/[C@@H]1[C@H](C/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