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9-Nitrooleate

CAT: 0013-GTR19191103-02Size: 100 µgDry Ice: NoHazardous: No
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CAT#:0013-GTR19191103-02Size:100 µg
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Description
9-Nitrooleate
CAS Number
875685-44-2
Field of Research
Metabolism Research, Molecular Biology
Smiles
OC (CCCCCCC/C ([N+] ([O-]) =O) =C\CCCCCCCC) =O
Molecular Formula
C18H33NO4
Molecular Weight
327.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

9-Nitrooleic acid

(9E)-9-nitrooctadecenoic acid is a nitro fatty acid that is (9E)-octadec-9-enoic (elaidic) acid substituted by a nitro group at position 9. It has a role as a human metabolite. It is a long-chain fatty acid, a monounsaturated fatty acid and a nitro fatty acid. It is functionally related to an elaidic acid.

CAS Number875685-44-2
PubChem CID11645581
IUPAC Name(E)-9-nitrooctadec-9-enoic acid
Molecular FormulaC18H33NO4
Molecular Weight327.5
XLogP6.7
Topological Polar Surface Area83.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count15
Heavy Atom Count23
Formal Charge0
Complexity347
SMILES
CCCCCCCC/C=C(\CCCCCCCC(=O)O)/[N+](=O)[O-]
InChI
InChI=1S/C18H33NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+
InChIKey
CQOAKBVRRVHWKV-SAPNQHFASA-N
Chemical Structure
2D Structure
2D structure of 9-Nitrooleic acid
CAS: 875685-44-2
CID: 11645581
Formula: C18H33NO4
MW: 327.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight327.5
XLogP36.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count15
Exact Mass327.24095853
Monoisotopic Mass327.24095853
Topological Polar Surface Area83.1 Ų
Heavy Atom Count23
Formal Charge0
Complexity347
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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