Structure Database (LMSD)

Common Name
Dinor-10-NO2-CLA
Systematic Name
10-nitro-7E,9Z-hexadecadienoic acid
Synonyms
LM ID
LMFA01120008
Formula
C16H27NO4
Exact Mass
Calculate m/z
297.194009
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Nitro fatty acids [FA0112]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
PXADSXFEFVVZKW-GRVINKSSSA-N
InChi (Click to copy)
InChI=1S/C16H27NO4/c1-2-3-4-9-12-15(17(20)21)13-10-7-5-6-8-11-14-16(18)19/h7,10,13H,2-6,8-9,11-12,14H2,1H3,(H,18,19)/b10-7+,15-13+
SMILES (Click to copy)
OC(=O)CCCCC/C=C/C=C(/[N+]([O-])=O)\CCCCCC

Other Databases

CHEBI ID
186691
PubChem CID
118701780

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 320.96
Topological Polar Surface Area 80.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 4.71
Molar Refractivity 83.70

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Updated at
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