Structure Database (LMSD)

HO HO OH O OH
Common Name
7-F4-NeuroP
Systematic Name
(4Z,8E)-9-(3,5-dihydroxy-2-((2Z,5Z)-octa-2,5-dien-1-yl)cyclopentyl)-7-hydroxynona-4,8-dienoic acid
Synonyms
LM ID
LMFA04010007
Formula
C22H34O5
Exact Mass
Calculate m/z
378.240625
Sum Composition
FA 22:5;O3
Status
Active (generated by computational methods)
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)
HLOKCEDYFAXGRQ-UGCWMZKCSA-N
InChi (Click to copy)
InChI=1S/C22H34O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-7-,9-6-,15-14+
SMILES (Click to copy)
C(CC/C=C\CC(O)/C=C/C1C(O)CC(O)C1C/C=C\C/C=C\CC)(=O)O

References

Other Databases

KEGG ID
C13819
CHEBI ID
34752
PubChem CID
5282271

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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