Structure Database (LMSD)

Common Name
Tetranor-5-NO2-CLA
Systematic Name
5-nitro-5Z,7E-tetradecadienoic acid
Synonyms
LM ID
LMFA01120010
Formula
C14H23NO4
Exact Mass
Calculate m/z
269.162709
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Nitro fatty acids [FA0112]

String Representations

InChiKey (Click to copy)
WBHKJNXCKZWPFQ-AWGJLQHSSA-N
InChi (Click to copy)
InChI=1S/C14H23NO4/c1-2-3-4-5-6-7-8-10-13(15(18)19)11-9-12-14(16)17/h7-8,10H,2-6,9,11-12H2,1H3,(H,16,17)/b8-7+,13-10+
SMILES (Click to copy)
OC(=O)CCC/C(/[N+]([O-])=O)=C\C=C\CCCCCC

References

Other Databases

CHEBI ID
186801
PubChem CID
118701781

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 286.36
Topological Polar Surface Area 80.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 3.93
Molar Refractivity 74.46

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Created at
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Updated at
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