Structure Database (LMSD)

I O O
Common Name
5-iodo-4-hydroxy-docosa-7Z,10Z,13Z,16Z,19Z-pentaenoic acid delta lactone
Systematic Name
5-iodo-7Z,10Z,13Z,16Z,19Z-docosapentaen-4-olide
Synonyms
LM ID
LMFA04000081
Formula
C22H31IO2
Exact Mass
Calculate m/z
454.136882
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Other Docosanoids [FA0400]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
JVGLFGABRWZJME-JLNKQSITSA-N
InChi (Click to copy)
InChI=1S/C22H31IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22(24)25-21/h3-4,6-7,9-10,12-13,15-16,20-21H,2,5,8,11,14,17-19H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-
SMILES (Click to copy)
C(/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(I)C1CCC(=O)O1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bos taurus (#9913)
Mammalia (#40674)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

Other Databases

PubChem CID
13870530

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 403.82
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 7.21
Molar Refractivity 117.02

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Created at
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Updated at
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