Structure Database (LMSD)

Common Name
11-epi-11-J4-NeuroP
Systematic Name
3-((1S,5S)-5-((R,1E,5Z,8E,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl)-4-oxocyclopent-2-en-1-yl)propanoic acid
Synonyms
  • (11R)-11-J4-NeuroP[4R,8R]
LM ID
LMFA04010483
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)
AEZQJXCVFMJSEE-JFGSUJTESA-N
InChi (Click to copy)
InChI=1S/C22H30O4/c1-2-3-4-5-6-7-8-9-10-11-19(23)14-15-20-18(12-16-21(20)24)13-17-22(25)26/h3-4,6-7,9-10,12,14-16,18-20,23H,2,5,8,11,13,17H2,1H3,(H,25,26)/b4-3-,7-6+,10-9-,15-14+/t18-,19-,20+/m1/s1
SMILES (Click to copy)
C(CC[C@H]1C=CC(=O)[C@H]1/C=C/[C@H](O)C/C=C\C/C=C/C/C=C\CC)(=O)O

Other Databases

CHEBI ID
193422
PubChem CID
131840800

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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