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875685-44-2 molecular structure
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(9E)-9-nitrooctadec-9-enoic acid

ChemBase ID: 175261
Molecular Formular: C18H33NO4
Molecular Mass: 327.45892
Monoisotopic Mass: 327.24095854
SMILES and InChIs

SMILES:
C(CCCCCC/C(=C\CCCCCCCC)/[N+](=O)[O-])C(=O)O
Canonical SMILES:
CCCCCCCC/C=C(/[N+](=O)[O-])\CCCCCCCC(=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

Cite this record

CBID:175261 http://www.chembase.cn/molecule-175261.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(9E)-9-nitrooctadec-9-enoic acid
IUPAC Traditional name
(9E)-9-nitrooctadec-9-enoic acid
Synonyms
(9E)-9-Nitro-9-octadecenoic Acid
9-Nitro Oleic Acid
CAS Number
875685-44-2
PubChem SID
164231171
PubChem CID
11645581

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N496875 external link Add to cart
PubChem 11645581 external link
Data Source Data ID Price
TRC
N496875 external link Add to cart Please log in.
Data Source Data ID
PubChem 11645581 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5854344  H Acceptors
H Donor LogD (pH = 5.5) 5.001452 
LogD (pH = 7.4) 3.2261922  Log P 5.9648566 
Molar Refractivity 93.7748 cm3 Polarizability 36.058655 Å3
Polar Surface Area 83.12 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N496875 external link
9-Nitrooleic Acid is a bioactive, nitric-oxide derived fatty acid. 9-Nitrooleic Acid thats acts as an irreversible inhibitor of xanthine oxidoreductase. 9-Nitrooleic Acid is a novel antagonist of Ang II-induced hypertension. 9-Nitrooleic Acid is an endoge

REFERENCES

REFERENCES

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  • • Kelley, E.E. et al.: J. Biol. Chem., 283, 36176 (2008)
  • • Zhang, J. et al.: Circul. Res., 107, 540 (2008)
  • • Wang, H. et al.: PPAR Res., No pp. given (2008)
  • • Batthyany, C., et al.: J. Biol. Chem., 281, 20450 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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