Structure Database (LMSD)

Common Name
ent-4-A4-NeuroP
Systematic Name
(R,E)-4-hydroxy-6-((1S,5S)-2-oxo-5-((2Z,5Z,8Z)-undeca-2,5,8-trien-1-yl)cyclopent-3-en-1-yl)hex-5-enoic acid
Synonyms
  • (4R)-4-A4-NeuroP[7S,11S]
LM ID
LMFA04010398
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)
UBHADOIVPSTTIO-OIXQRLCASA-N
InChi (Click to copy)
InChI=1S/C22H30O4/c1-2-3-4-5-6-7-8-9-10-11-18-12-16-21(24)20(18)15-13-19(23)14-17-22(25)26/h3-4,6-7,9-10,12-13,15-16,18-20,23H,2,5,8,11,14,17H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,15-13+/t18-,19-,20-/m0/s1
SMILES (Click to copy)
C(CC[C@@H](O)/C=C/[C@@H]1C(=O)C=C[C@@H]1C/C=C\C/C=C\C/C=C\CC)(=O)O

Other Databases

PubChem CID
131840718

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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