(+/-)12(13)-DiHOME (CED0184817)

Record Information

Version

1.0

Creation Date

2026-04-03 05:21:43 UTC

Update Date

2026-04-03 05:21:43 UTC

SynCED ID

CED0184817

Secondary Accession Numbers

CHEM061925

Identification

Common Name

(+/-)12(13)-DiHOME

Class

Small Molecule

Description

(+/-)12(13)-DiHOME belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. This compound is categorized under the superclass of lipids and lipid-like molecules and has the chemical formula C18H34O4.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₃₄O₄

Average Molecular Mass

Not Available

Monoisotopic Mass

314.246 g/mol

CAS Registry Number

263399-35-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-

InChI Key

CQSLTKIXAJTQGA-FLIBITNWSA-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

oxylipin (PMC11097396 , PMC10635258 )?

Chemical Roles

Not Available

Organoleptic Effects

bitter taste ?

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	splash10-03ea-7690000000-20547728320d3baec9e5	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00vu-9213220000-cb8d7de99eff7f560193	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kb-0192000000-d010555a4cfd00bda68d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00xr-9860000000-491366f7ca08f7fe88d9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00y3-9310000000-41a866c27c5c89d2ba07	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0059000000-fbc80cadc973f811e85b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ot-4593000000-5cc2f2c0a59cbfc01970	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4j-9520000000-8a96365f22623f12f487	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6024.0 Log mg/kg [3400:11000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference
inflammation	Associated With?	Not Available	Not Available	PMC11097396
asthma	Associated With?	Not Available	A bronchial disease that is characterized by chronic inflammation and narrowing of the airways, which is caused by a combination of environmental and genetic factors. The disease has symptom recurring periods of wheezing (a whistling sound while breathing), has symptom chest tightness, has symptom shortness of breath, has symptom mucus production and has symptom coughing. The symptoms appear due to a variety of triggers such as allergens, irritants, respiratory infections, weather changes, exercise, stress, reflux disease, medications, foods and emotional anxiety. (DO)	PMC11988223

Exposure Sources

Source ID	Source	Sector	Reference
CEDs01148	Milk	Food, food processing & cookware	PMC11988223
CEDs01153	Breast Milk	Food, food processing & cookware	PMC11988223
CEDs01785	Mature Milk	Food, food processing & cookware	PMC12526477

Pathways

0 pathwaysPathway Source: PathBank

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	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.643 Applicability Domain 0.676 Statistical Significance 1.10e-04 Supporting Reference Compounds 192 E-value 0.856341
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.63 Applicability Domain 0.676 Statistical Significance 1.70e-04 Supporting Reference Compounds 127 E-value 1.32344
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.63 Applicability Domain 0.676 Statistical Significance 1.30e-04 Supporting Reference Compounds 89 E-value 1.01204
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.571 Applicability Domain 0.676 Statistical Significance 3.20e-04 Supporting Reference Compounds 197 E-value 2.49118
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.546 Applicability Domain 0.676 Statistical Significance 2.20e-04 Supporting Reference Compounds 21 E-value 1.71268
Click to view 3D structure	Fatty acid-binding protein, adipocyte	P15090	Humans	Predicted (SEA)	Prediction Confidence Score 0.498 Applicability Domain 0.676 Statistical Significance 6.00e-05 Supporting Reference Compounds 19 E-value 0.467095
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.442 Applicability Domain 0.676 Statistical Significance 0.0014 Supporting Reference Compounds 106 E-value 11.0546
Click to view 3D structure	Free fatty acid receptor 4	Q5NUL3	Humans	Predicted (SEA)	Prediction Confidence Score 0.433 Applicability Domain 0.622 Statistical Significance 4.70e-04 Supporting Reference Compounds 63 E-value 3.65891
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	Prediction Confidence Score 0.426 Applicability Domain 0.622 Statistical Significance 8.70e-04 Supporting Reference Compounds 56 E-value 6.77288
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.425 Applicability Domain 0.5 Statistical Significance 0.0018 Supporting Reference Compounds 83 E-value 14.2464
Click to view 3D structure	Solute carrier organic anion transporter family member 2A1	Q9EPT5	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.418 Applicability Domain 0.429 Statistical Significance 7.00e-05 Supporting Reference Compounds 2 E-value 0.544945
Click to view 3D structure	Solute carrier organic anion transporter family member 2B1	Q9JHI3	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.404 Applicability Domain 0.429 Statistical Significance 6.00e-05 Supporting Reference Compounds 2 E-value 0.467095
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.404 Applicability Domain 0.404 Statistical Significance 2.40e-04 Supporting Reference Compounds 1 E-value 1.86838
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	Prediction Confidence Score 0.402 Applicability Domain 0.422 Statistical Significance 0.003 Supporting Reference Compounds 200 E-value 23.5105
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	Prediction Confidence Score 0.397 Applicability Domain 0.422 Statistical Significance 0.0028 Supporting Reference Compounds 175 E-value 22.1092
Click to view 3D structure	Prostaglandin E2 receptor EP2 subtype	P43116	Humans	Predicted (SEA)	Prediction Confidence Score 0.393 Applicability Domain 0.429 Statistical Significance 8.40e-04 Supporting Reference Compounds 95 E-value 6.53933
Click to view 3D structure	Oxoeicosanoid receptor 1	Q8TDS5	Humans	Predicted (SEA)	Prediction Confidence Score 0.393 Applicability Domain 0.622 Statistical Significance 1.20e-04 Supporting Reference Compounds 4 E-value 0.934191
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	Prediction Confidence Score 0.393 Applicability Domain 0.422 Statistical Significance 0.0016 Supporting Reference Compounds 104 E-value 12.7673
Click to view 3D structure	Cytochrome P450 4A4	P10611	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.386 Applicability Domain 0.386 Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
Click to view 3D structure	Nuclear receptor subfamily 4 group A member 2	Q07917	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.384 Applicability Domain 0.393 Statistical Significance 6.00e-05 Supporting Reference Compounds 3 E-value 0.467095
Click to view 3D structure	Prostaglandin E2 receptor EP4 subtype	P35408	Humans	Predicted (SEA)	Prediction Confidence Score 0.383 Applicability Domain 0.429 Statistical Significance 0.0011 Supporting Reference Compounds 92 E-value 8.56341
Click to view 3D structure	Prostacyclin receptor	P43119	Humans	Predicted (SEA)	Prediction Confidence Score 0.383 Applicability Domain 0.429 Statistical Significance 5.20e-04 Supporting Reference Compounds 63 E-value 4.04816
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	Prediction Confidence Score 0.381 Applicability Domain 0.404 Statistical Significance 3.70e-04 Supporting Reference Compounds 21 E-value 2.88042
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	Prediction Confidence Score 0.377 Applicability Domain 0.5 Statistical Significance 0.0037 Supporting Reference Compounds 149 E-value 28.7264
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	Prediction Confidence Score 0.375 Applicability Domain 0.5 Statistical Significance 5.30e-04 Supporting Reference Compounds 15 E-value 4.12601