Structure Database (LMSD)

Common Name
11(12)-EpETrE-EA
Systematic Name
N-((+/-)-11(12)-epoxy-5Z,8Z,14Z-eicosatrienoyl)-ethanolamine
Synonyms
LM ID
LMFA08040034
Formula
C22H37NO3
Exact Mass
Calculate m/z
363.277344
Sum Composition
NAE 20:4;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl ethanolamines (endocannabinoids) [FA0804]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]
Epoxy fatty acids [FA0107]

String Representations

InChiKey (Click to copy)
TYRRSRADDAROSO-KROJNAHFSA-N
InChi (Click to copy)
InChI=1S/C22H37NO3/c1-2-3-4-5-9-12-15-20-21(26-20)16-13-10-7-6-8-11-14-17-22(25)23-18-19-24/h6,8-10,12-13,20-21,24H,2-5,7,11,14-19H2,1H3,(H,23,25)/b8-6-,12-9-,13-10-
SMILES (Click to copy)
C(CCC/C=C\C/C=C\CC1OC1C/C=C\CCCCC)(=O)NCCO

Other Databases

HMDB ID
HMDB0013652
CHEBI ID
136990
PubChem CID
16061183

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 403.61
Topological Polar Surface Area 61.86
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.59
Molar Refractivity 110.02

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Created at
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Updated at
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