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9 (E),11 (E) -12-nitro Conjugated Linoleic Acid

CAT: 0931-T37270-01Size: 50 µgDry Ice: NoHazardous: No
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CAT#:0931-T37270-01Size:50 µg
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CAS Number
1515620-30-0
Target
Others
Related Pathways
Others
Bioactivity
9 (E),11 (E) -12-nitro Conjugated linoleic acid (9 (E),11 (E) -12-nitro CLA) is a nitrated fatty acid. It is formed from 9 (Z),11 (E) -CLA upon exposure to acidified nitrite, peroxynitrite, gaseous nitrogen dioxide, or a combination of myeloperoxidase, hydrogen peroxide, and nitrite.1It is also formed in LPS-stimulated RAW 264.7 macrophages, an effect that can be reduced by the nitric oxide synthase (NOS) inhibitor L-NAME .29 (E),11 (E) -12-nitro CLA has been found in human plasma.
Smiles
CCCCCC\C(=C/C=C/CCCCCCCC(O)=O)N(=O)=O
Molecular Formula
C18H31NO4
Molecular Weight
325.449
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

12-NO2-Cla

12-NO2-CLA is an octadecadienoic acid and a nitro fatty acid.

CAS Number1515620-30-0
PubChem CID118701778
IUPAC Name(9E,11E)-12-nitrooctadeca-9,11-dienoic acid
Molecular FormulaC18H31NO4
Molecular Weight325.4
XLogP6.3
Topological Polar Surface Area83.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count14
Heavy Atom Count23
Formal Charge0
Complexity383
SMILES
CCCCCC/C(=C\C=C\CCCCCCCC(=O)O)/[N+](=O)[O-]
InChI
InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,15H,2-8,10-11,13-14,16H2,1H3,(H,20,21)/b12-9+,17-15+
InChIKey
ONJKKOVKZYVSIB-VAOWDNLSSA-N
Chemical Structure
2D Structure
2D structure of 12-NO2-Cla
CAS: 1515620-30-0
CID: 118701778
Formula: C18H31NO4
MW: 325.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight325.4
XLogP36.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count14
Exact Mass325.22530847
Monoisotopic Mass325.22530847
Topological Polar Surface Area83.1 Ų
Heavy Atom Count23
Formal Charge0
Complexity383
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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