Structure Database (LMSD)

Common Name
20-epi-20-A4-NeuroP
Systematic Name
(4Z,7Z,10Z)-12-((1R,2R)-2-((R,E)-3-hydroxypent-1-en-1-yl)-5-oxocyclopent-3-en-1-yl)dodeca-4,7,10-trienoic acid
Synonyms
  • (20R)-20-A4-NeuroP[13R,17R]
LM ID
LMFA04010451
Formula
C22H30O4
Exact Mass
Calculate m/z
358.21441
Sum Composition
FA 22:7;O2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
DLGHMOIPLKOVLU-TVCKGYJTSA-N
InChi (Click to copy)
InChI=1S/C22H30O4/c1-2-19(23)16-14-18-15-17-21(24)20(18)12-10-8-6-4-3-5-7-9-11-13-22(25)26/h3-4,7-10,14-20,23H,2,5-6,11-13H2,1H3,(H,25,26)/b4-3-,9-7-,10-8-,16-14+/t18-,19-,20-/m1/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C/C=C\C[C@H]1C(=O)C=C[C@H]1/C=C/[C@H](O)CC)(=O)O

Other Databases

CHEBI ID
196983
PubChem CID
131840768

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 393.48
Topological Polar Surface Area 74.6
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.67
Molar Refractivity 105.22

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Created at
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Updated at
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