Structure Database (LMSD)
Common Name
4-(5'-((1E,3E,6Z,9Z)-dodeca-1,3,6,9-tetraen-1-yl)-[3,3'-bi(1,2-dioxolan)]-5-yl)-4-hydroperoxybutanoic acid
Systematic Name
4-(5'-((1E,3E,6Z,9Z)-dodeca-1,3,6,9-tetraen-1-yl)-[3,3'-bi(1,2-dioxolan)]-5-yl)-4-hydroperoxybutanoic acid
Synonyms
LM ID
LMFA04060002
Formula
Exact Mass
Calculate m/z
424.209721
Sum Composition
Status
Curated
3D model of 4-(5'-((1E,3E,6Z,9Z)-dodeca-1,3,6,9-tetraen-1-yl)-[3,3'-bi(1,2-dioxolan)]-5-yl)-4-hydroperoxybutanoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Reference
Regiochemistry of Neuroprostanes Generated from the Peroxidation of Docosahexaenoic Acid in Vitro and in Vivo
J Biol Chem. 2005 Jul 15;280(28):26600-11. DOI 10.1074/jbc.M503088200
Huiyong Yin, Erik S. Musiek, Ling Gao, Ned A. Porter, and Jason D. Morrow
J Biol Chem. 2005 Jul 15;280(28):26600-11. DOI 10.1074/jbc.M503088200
Huiyong Yin, Erik S. Musiek, Ling Gao, Ned A. Porter, and Jason D. Morrow
String Representations
InChiKey (Click to copy)
KTKHEQUWMNHXRH-OOWSTOOWSA-N
InChi (Click to copy)
InChI=1S/C22H32O8/c1-2-3-4-5-6-7-8-9-10-11-12-17-15-19(28-27-17)21-16-20(29-30-21)18(26-25)13-14-22(23)24/h3-4,6-7,9-12,17-21,25H,2,5,8,13-16H2,1H3,(H,23,24)/b4-3-,7-6-,10-9+,12-11+
SMILES (Click to copy)
C1(C2CC(C(CCC(O)=O)OO)OO2)OOC(/C=C/C=C/C/C=C\C/C=C\CC)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
2
Aromatic Rings
0
Rotatable Bonds
13
Van der Waals Molecular Volume
421.56
Topological Polar Surface Area
111.96
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
5.91
Molar Refractivity
111.61
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Created at
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Updated at
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