Structure Database (LMSD)

Common Name
ent-13-epi-10-A4-NeuroP
Systematic Name
(R,4Z,7Z,11E)-10-hydroxy-12-((1R,5S)-2-oxo-5-((Z)-pent-2-en-1-yl)cyclopent-3-en-1-yl)dodeca-4,7,11-trienoic acid
Synonyms
  • (10R)-10-A4-NeuroP[13R,17S]
LM ID
LMFA04010412
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)
PHPOTYFXOMSBAW-LXFLWKKKSA-N
InChi (Click to copy)
InChI=1S/C22H30O4/c1-2-3-8-11-18-14-17-21(24)20(18)16-15-19(23)12-9-6-4-5-7-10-13-22(25)26/h3,5-9,14-20,23H,2,4,10-13H2,1H3,(H,25,26)/b7-5-,8-3-,9-6-,16-15+/t18-,19+,20+/m0/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C[C@@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CC)(=O)O

Other Databases

PubChem CID
131840731

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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