Structure Database (LMSD)
Common Name
9,15-diHETE
Systematic Name
9S,15S-dihydroxy-5Z,7E,11Z,13E-eicosatetraenoic acid
Synonyms
LM ID
LMFA03060120
Formula
Exact Mass
Calculate m/z
336.23006
Sum Composition
Status
Curated
3D model of 9,15-diHETE
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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
String Representations
InChiKey (Click to copy)
VBQUXWAGWFCNLJ-FRIYPYDOSA-N
InChi (Click to copy)
InChI=1S/C20H32O4/c1-2-3-8-13-18(21)15-10-7-11-16-19(22)14-9-5-4-6-12-17-20(23)24/h4-5,7,9-11,14-15,18-19,21-22H,2-3,6,8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-7-,14-9+,15-10+/t18-,19+/m0/s1
SMILES (Click to copy)
C(CCC/C=C\C=C\[C@@H](O)C/C=C\C=C\[C@@H](O)CCCCC)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
0
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
376.52
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
4.73
Molar Refractivity
99.84
Admin
Created at
15th Feb 2022
Updated at
15th Feb 2022