Structure Database (LMSD)

OH HO O O OH
Common Name
13,20-diepi-20-E4t-NeuroP
Systematic Name
(4Z,7Z,10Z)-12-((1R,2R,3R)-3-hydroxy-2-((R,E)-3-hydroxypent-1-en-1-yl)-5-oxocyclopentyl)dodeca-4,7,10-trienoic acid
Synonyms
LM ID
LMFA04010388
Formula
C22H32O5
Exact Mass
Calculate m/z
376.224975
Sum Composition
FA 22:6;O3
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
BIHPRUQXOKWQGU-XTPGFBQRSA-N
InChi (Click to copy)
InChI=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-/m1/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)CC)(=O)O

References

Other Databases

PubChem CID
131840708

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

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Created at
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Updated at
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