Structure Database (LMSD)

OH O HO OH HO
Common Name
7-epi-14-F4t-NeuroP
Systematic Name
8S,10R,14S-trihydroxy-4Z,12E,16Z,19Z-neuroprostatetraenoic acid-cyclo[7R,11R]
Synonyms
  • (8S,10R,14S)-14-F4-NeuroP[7R,11R]
LM ID
LMFA04010010
Formula
C22H34O5
Exact Mass
Calculate m/z
378.240625
Sum Composition
FA 22:5;O3
Status
Active
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)
SNPJCMSWLFPGRU-KZLUXCBPSA-N
InChi (Click to copy)
InChI=1S/C22H34O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+/t17-,18+,19+,20-,21+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)C/C=C\C/C=C\CC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCC(=O)O

References

Other Databases

PubChem CID
42607313

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 407.55
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.23
Molar Refractivity 108.73

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Created at
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Updated at
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