(E)-9-Nitrooctadec-9-enoic Acid (CED0043358)

Record Information

Version

1.0

Creation Date

2026-04-06 03:09:19 UTC

Update Date

2026-08-20 01:34:03 UTC

Accession Number

CHEM116224

Identification

Common Name

(E)-9-Nitrooctadec-9-enoic Acid

Class

Small Molecule

Description

(E)-9-Nitrooctadec-9-enoic Acid belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. This lipid-like molecule has the formula C18H33NO4 and an average molecular weight of 327.50 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₃₃NO₄

Average Molecular Mass

327.500 g/mol

Monoisotopic Mass

327.241 g/mol

CAS Registry Number

875685-44-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

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+

InChI Key

CQOAKBVRRVHWKV-SAPNQHFASA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0006-6290000000-8435233489875291bce0	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00ar-9535000000-2d7ccd1697944e7f4a5e	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0039000000-112a818c782c2652027a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01q9-3694000000-9889d77b1f2f954b0974	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9250000000-1b95a2ae9515686ef55f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056r-0019000000-2f36452b7a490ad343a0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pe9-1869000000-1c028472dfed3c075160	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9520000000-dca407fbfd55ff593280	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03fr-2319000000-375466a68cffed1c6b9a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01t9-8968000000-6553e78d36b557650d6f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a7m-9400000000-e016ac644cd2e1800bbf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9002000000-8b38ea095b44590ecd0e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9000000000-a0441e6336543cb88423	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9000000000-a0441e6336543cb88423	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
6677.0	Log mg/kg	[3800:12000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Nuclear receptor subfamily 4 group A member 2	Q07917	Rattus norvegicus	Predicted (SEA)	2.10193
Click to view 3D structure	Fatty acid-binding protein 5	Q01469	Humans	Predicted (SEA)	1.55698
Click to view 3D structure	Cytosolic phospholipase A2	A4IFJ5	Bos taurus	Predicted (SEA)	9.49761
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	0.856341
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	3.34752
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	4.20386
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	3.42537
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	2.56902
Click to view 3D structure	Fatty acid-binding protein, adipocyte	P15090	Humans	Predicted (SEA)	1.01204
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	10.1204
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	2.95827
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	21.4864
Click to view 3D structure	Free fatty acid receptor 4	Q5NUL3	Humans	Predicted (SEA)	7.78492
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	25.0674
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	O75762	Humans	Predicted (SEA)	1.63483
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	22.8877
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	48.4222
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	48.9672
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	31.5289
Click to view 3D structure	Oxoeicosanoid receptor 1	Q8TDS5	Humans	Predicted (SEA)	2.25763
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	40.4037
Click to view 3D structure	Cytochrome P450 2C23	P24470	Rattus norvegicus	Predicted (SEA)	0.622794
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	2.95827
Click to view 3D structure	Toll-like receptor 2	O60603	Humans	Predicted (SEA)	1.86838
Click to view 3D structure	Fatty acid-binding protein, heart	P05413	Humans	Predicted (SEA)	1.63483