Structure Database (LMSD)
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
No other lipid differing only in stereochemistry/bond geometry found
3D model of 5-iodo-4-hydroxy-docosa-7Z,10Z,13Z,16Z,19Z-pentaenoic acid delta lactone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
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
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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