In-Silico Structure Database (LMISSD)

O HO OH O OH
Common Name
ent-4-D4c-NeuroP
Systematic Name
(R,E)-4-hydroxy-6-((1S,2R,5R)-5-hydroxy-3-oxo-2-((2Z,5Z,8Z)-undeca-2,5,8-trien-1-yl)cyclopentyl)hex-5-enoic acid
LM ID
LMFA04010142
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
376.224975
Formula
C22H32O5
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Main

Classification

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

String Representations

InChiKey (Click to copy)
IDXBOXWUWDDSSX-QLPAURAZSA-N
InChi (Click to copy)
1S/C22H32O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-19,21,23,25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17-,18+,19-,21+/m0/s1
SMILES (Click to copy)
CC/C=CC/C=CC/C=CC[C@@H]1[C@H](/C=C/[C@H](O)CCC(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