In-Silico Structure Database (LMISSD)

Common Name
ent-13,20-diepi-20-E4c-NeuroP
Systematic Name
(4Z,7Z,10Z)-12-((1R,2R,3S)-3-hydroxy-2-((S,E)-3-hydroxypent-1-en-1-yl)-5-oxocyclopentyl)dodeca-4,7,10-trienoic acid
LM ID
LMFA04010384
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)
BIHPRUQXOKWQGU-NPHSIQPDSA-N
InChi (Click to copy)
1S/C22H32O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)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](O)/C=C/[C@H]1[C@H](C/C=CC/C=CC/C=CCCC(O)=O)C(=O)C[C@H]1O

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