Structure Database (LMSD)

OH O O OH
Common Name
14-epi-14-J4-NeuroP
Systematic Name
(Z)-6-((1S,5S)-5-((R,1E,5Z,8Z)-3-hydroxyundeca-1,5,8-trien-1-yl)-4-oxocyclopent-2-en-1-yl)hex-4-enoic acid
Synonyms
  • (14R)-14-J4-NeuroP[7R,11R]
LM ID
LMFA04010499
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

Main

Classification

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

String Representations

InChiKey (Click to copy)
SLTMIIJERDOHIQ-DQKNRYEOSA-N
InChi (Click to copy)
InChI=1S/C22H30O4/c1-2-3-4-5-6-9-12-19(23)15-16-20-18(14-17-21(20)24)11-8-7-10-13-22(25)26/h3-4,6-9,14-20,23H,2,5,10-13H2,1H3,(H,25,26)/b4-3-,8-7-,9-6-,16-15+/t18-,19+,20-/m0/s1
SMILES (Click to copy)
C(CC/C=C\C[C@H]1C=CC(=O)[C@H]1/C=C/[C@H](O)C/C=C\C/C=C\CC)(=O)O

References

Other Databases

PubChem CID
131840816

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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