Structure Database (LMSD)

Common Name
5,6-DiHETrE-EA
Systematic Name
N-((+/-)-5,6-dihydroxy-8Z,11Z,14Z-eicosatrienoyl)-ethanolamine
Synonyms
LM ID
LMFA08040029
Formula
Exact Mass
Calculate m/z
381.287909
Sum Composition
Status
Active

Classification

String Representations

InChiKey (Click to copy)
BQQNTPYZRYHULM-QNEBEIHSSA-N
InChi (Click to copy)
InChI=1S/C22H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20(25)21(26)16-14-17-22(27)23-18-19-24/h6-7,9-10,12-13,20-21,24-26H,2-5,8,11,14-19H2,1H3,(H,23,27)/b7-6-,10-9-,13-12-
SMILES (Click to copy)
C(CCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCCC)(=O)NCCO

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 424.76
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 4.55
Molar Refractivity 113.38

Admin

Created at
-
Updated at
-