Structure Database (LMSD)

Common Name
13,16-diepi-13-J4-NeuroP
Systematic Name
(R,4Z,7Z,10Z,14E)-15-((1R,5S)-5-ethyl-4-oxocyclopent-2-en-1-yl)-13-hydroxypentadeca-4,7,10,14-tetraenoic acid
Synonyms
  • (13R)-13-J4-NeuroP[16S,20R]
LM ID
LMFA04010493
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)
VDNXNFTWHWSBCI-LIOIMTHUSA-N
InChi (Click to copy)
InChI=1S/C22H30O4/c1-2-20-18(15-17-21(20)24)14-16-19(23)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](O)/C=C/[C@@H]1C=CC(=O)[C@H]1CC)(=O)O

Other Databases

CHEBI ID
197169
PubChem CID
131840810

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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