Structure Database (LMSD)
Common Name
8,15-diHETE(n-3)
Systematic Name
8,15-dihydroxy-9Z,11E,13E,17Z-eicosatetraenoic acid
Synonyms
LM ID
LMFA03060112
Formula
Exact Mass
Calculate m/z
336.23006
Sum Composition
Status
Active
3D model of 8,15-diHETE(n-3)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Reference
Submitter:Kristine Gagnon (Universite de Moncton)
String Representations
InChiKey (Click to copy)
IVADSWDDRQRJGO-UKCKVWFASA-N
InChi (Click to copy)
InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h3-5,8-10,14-15,18-19,21-22H,2,6-7,11-13,16-17H2,1H3,(H,23,24)/b5-4+,8-3-,14-9+,15-10-
SMILES (Click to copy)
C(CCCCCCC(O)/C=C\C=C\C=C\C(O)C/C=C\CC)(=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
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Updated at
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