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12-Nitro-9Z,12Z-octadecadienoic acid

PubChem CID
5282316
Structure
12-Nitro-9Z,12Z-octadecadienoic acid_small.png
12-Nitro-9Z,12Z-octadecadienoic acid_3D_Structure.png
Molecular Formula
Synonyms
  • (9Z,12E)-12-nitrooctadeca-9,12-dienoic acid
  • 12-Nitro-9Z,12Z-octadecadienoic acid
  • CHEMBL554608
  • CHEBI:34150
  • (9Z,12Z)-12-Nitrooctadeca-9,12-dienoic acid
Molecular Weight
325.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-06-24
  • Modify:
    2025-01-18
Description
12-Nitro-9Z,12Z-octadecadienoic acid is a nitro fatty acid and an octadecadienoic acid.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
12-Nitro-9Z,12Z-octadecadienoic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(9Z,12E)-12-nitrooctadeca-9,12-dienoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 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/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

ZYFTUIURWQWFKQ-QIAGQCQHSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCC/C=C(\C/C=C\CCCCCCCC(=O)O)/[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C18H31NO4
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 ChEMBL ID

2.3.3 KEGG ID

2.3.4 Lipid Maps ID (LM_ID)

2.3.5 Metabolomics Workbench ID

2.3.6 Nikkaji Number

2.3.7 Pharos Ligand ID

2.3.8 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
325.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
6.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
14
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
325.22530847 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
325.22530847 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
83.1 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
383
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.04.04)

3.2 Chemical Classes

3.2.1 Lipids

Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Nitro fatty acids [FA0112]

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 Chemical Co-Occurrences in Literature

6.3 Chemical-Gene Co-Occurrences in Literature

6.4 Chemical-Disease Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

8 Interactions and Pathways

8.1 Protein Bound 3D Structures

8.1.1 Ligands from Protein Bound 3D Structures

PDBe Ligand Code
PDBe Structure Code
PDBe Conformer

8.2 Chemical-Target Interactions

9 Biological Test Results

9.1 BioAssay Results

10 Classification

10.1 ChEBI Ontology

10.2 LIPID MAPS Classification

10.3 KEGG: Lipid

10.4 ChEMBL Target Tree

10.5 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. ChEBI
  2. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. KEGG
    LICENSE
    Academic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial license
    https://www.kegg.jp/kegg/legal.html
  5. LIPID MAPS
    Lipid Classification
    https://www.lipidmaps.org/
  6. Metabolomics Workbench
  7. Pharos
    LICENSE
    Data accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.
    https://pharos.nih.gov/about
    (9Z,12E)-12-nitrooctadeca-9,12-dienoic acid
    https://pharos.nih.gov/ligands/JVL52S94K8DX
  8. Protein Data Bank in Europe (PDBe)
  9. RCSB Protein Data Bank (RCSB PDB)
    LICENSE
    Data files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.
    https://www.rcsb.org/pages/policies
  10. Therapeutic Target Database (TTD)
    (9Z,12E)-12-nitrooctadeca-9,12-dienoic acid
    https://idrblab.net/ttd/data/drug/details/D06GYO
  11. Wikidata
    12-Nitro-9Z,12Z-octadecadienoic acid
    https://www.wikidata.org/wiki/Q27115847
  12. PubChem
  13. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  14. PATENTSCOPE (WIPO)
CONTENTS