In-Silico Structure Database (LMISSD)

Common Name
ent-10-epi-7-D4t-NeuroP
Systematic Name
(R,4Z,8E)-7-hydroxy-9-((1S,2S,5R)-5-hydroxy-2-((2Z,5Z)-octa-2,5-dien-1-yl)-3-oxocyclopentyl)nona-4,8-dienoic acid
LM ID
LMFA04010157
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)
MBWYKQQOOVDDJT-BSUWMUHLSA-N
InChi (Click to copy)
1S/C22H32O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h3-4,6-9,14-15,17-19,21,23,25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-7-,9-6-,15-14+/t17-,18+,19+,21-/m1/s1
SMILES (Click to copy)
CC/C=CC/C=CC[C@@H]1[C@@H](/C=C/[C@@H](O)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