12-Nitro-9Z,12Z-octadecadienoic acid
PubChem CID
5282316
Structure
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.
Chemical Structure Depiction
(9Z,12E)-12-nitrooctadeca-9,12-dienoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
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)
ZYFTUIURWQWFKQ-QIAGQCQHSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCC/C=C(\C/C=C\CCCCCCCC(=O)O)/[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C18H31NO4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
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)
Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Nitro fatty acids [FA0112]
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Protein Structures Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=ZYFTUIURWQWFKQ-QIAGQCQHSA-N
- ChEBI12-Nitro-9Z,12Z-octadecadienoic acidhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34150
- ChEMBLLICENSEAccess 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.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- Japan Chemical Substance Dictionary (Nikkaji)
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.html
- LIPID MAPS12-nitro-linoleic acidhttps://lipidmaps.org/databases/lmsd/LMFA01120002Lipid Classificationhttps://www.lipidmaps.org/
- Metabolomics Workbench12-nitro-9Z,12Z-octadecadienoic acidhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=1884
- PharosLICENSEData 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 acidhttps://pharos.nih.gov/ligands/JVL52S94K8DX
- Protein Data Bank in Europe (PDBe)
- RCSB Protein Data Bank (RCSB PDB)LICENSEData 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
- Therapeutic Target Database (TTD)(9Z,12E)-12-nitrooctadeca-9,12-dienoic acidhttps://idrblab.net/ttd/data/drug/details/D06GYO
- Wikidata12-Nitro-9Z,12Z-octadecadienoic acidhttps://www.wikidata.org/wiki/Q27115847
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 392340888https://pubchem.ncbi.nlm.nih.gov/substance/392340888
CONTENTS