Structure Database (LMSD)
Common Name
11,17-diHDoHE
Systematic Name
11S,17S-dihydroxy-4Z,7Z,9E,13Z,15E,19Z-docosahexaenoic acid
Synonyms
LM ID
LMFA04000102
Formula
Exact Mass
Calculate m/z
360.23006
Sum Composition
Status
Active
3D model of 11,17-diHDoHE
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)
KYEQLLXAHDEAMP-XGTWDWJNSA-N
InChi (Click to copy)
InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-9-13-18-21(24)16-11-7-5-4-6-8-14-19-22(25)26/h3,5-13,16-17,20-21,23-24H,2,4,14-15,18-19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,13-9-,16-11+,17-12+/t20-,21+/m0/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Sphingopyxis macrogoltabida
(#33050)
Alphaproteobacteria
(#28211)
Regioselectivity of an arachidonate 9S-lipoxygenase from Sphingopyxis macrogoltabida that biosynthesizes 9S,15S- and 11S,17S-dihydroxy fatty acids from C20 and C22 polyunsaturated fatty acids.,
Biochim Biophys Acta Mol Cell Biol Lipids, 2022
Biochim Biophys Acta Mol Cell Biol Lipids, 2022
Pubmed ID:
34902567
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
Aromatic Rings
Rotatable Bonds
14
Van der Waals Molecular Volume
405.84
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
5.06
Molar Refractivity
108.89
Admin
Created at
14th Feb 2022
Updated at
14th Feb 2022