8-(2-Hydroxypropoxy)-1,4,12-trimethyl-14-oxo-3,6,10,13-tetraoxahexadec-15-en-1-yl acrylate (CED0189372)

Record Information

Version

1.0

Creation Date

2026-04-05 09:46:00 UTC

Update Date

2026-05-21 15:13:14 UTC

SynCED ID

CED0189372

Secondary Accession Numbers

CHEM098542

Identification

Common Name

8-(2-Hydroxypropoxy)-1,4,12-trimethyl-14-oxo-3,6,10,13-tetraoxahexadec-15-en-1-yl acrylate

Class

Small Molecule

Description

8-(2-Hydroxypropoxy)-1,4,12-trimethyl-14-oxo-3,6,10,13-tetraoxahexadec-15-en-1-yl acrylate belongs to the triradylcglycerols, a subclass of glycerolipids within the organic compounds. This organic compound has the formula C21H36O9 and an average molecular weight of 432.51 g/mol. It is found in or released from one recorded source: food, food processing & cookware (food contact materials). Recorded exposure routes for this substance include inhalation, oral, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₃₆O₉

Average Molecular Mass

432.510 g/mol

Monoisotopic Mass

432.236 g/mol

CAS Registry Number

94160-33-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(O)COC(COCC(C)OCC(C)OC(=O)C=C)COCC(C)OC(=O)C=C

InChI Identifier

InChI=1/C21H36O9/c1-7-20(23)29-17(5)11-26-14-19(28-9-15(3)22)13-25-10-16(4)27-12-18(6)30-21(24)8-2/h7-8,15-19,22H,1-2,9-14H2,3-6H3

InChI Key

PGVXYNCLNDQXPL-UHFFFAOYSA-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

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
3425.0 Log mg/kg [1900:6100]	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	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000494	Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.	Food, food processing & cookware	Not Available

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	Autotaxin	Q13822	Humans	Predicted (SEA)	Prediction Confidence Score 0.18 Applicability Domain 0.186 Low confidence Statistical Significance 0.1942 Supporting Reference Compounds 40 E-value 1511.6
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	Prediction Confidence Score 0.18 Applicability Domain 0.186 Low confidence Statistical Significance 0.0849 Supporting Reference Compounds 21 E-value 661.251
Click to view 3D structure	Sphingosine-1-phosphate lyase 1	Q8CHN6	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.18 Applicability Domain 0.18 Low confidence Statistical Significance 0.0033 Supporting Reference Compounds 1 E-value 26.0795
Click to view 3D structure	DNA (cytosine-5)-methyltransferase 1	P13864	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.177 Applicability Domain 0.177 Low confidence Statistical Significance 0.0182 Supporting Reference Compounds 1 E-value 141.374
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	Prediction Confidence Score 0.177 Applicability Domain 0.186 Low confidence Statistical Significance 0.2659 Supporting Reference Compounds 31 E-value 2070.01
Click to view 3D structure	Ribose-5-phosphate isomerase B	P9WKD7	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.176 Low confidence Statistical Significance 0.001 Supporting Reference Compounds 1 E-value 7.94062
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.183 Low confidence Statistical Significance 0.2081 Supporting Reference Compounds 30 E-value 1619.96
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.175 Low confidence Statistical Significance 0.0065 Supporting Reference Compounds 1 E-value 50.2906
Click to view 3D structure	Neutral ceramidase	Q9NR71	Humans	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.173 Low confidence Statistical Significance 0.0541 Supporting Reference Compounds 1 E-value 421.164
Click to view 3D structure	6-phosphogluconolactonase	Q9GRG6	Trypanosoma brucei	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.173 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 1 E-value 8.64126
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.193 Low confidence Statistical Significance 0.8958 Supporting Reference Compounds 200 E-value 6973.97
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.169 Low confidence Statistical Significance 0.0066 Supporting Reference Compounds 1 E-value 51.2248
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.176 Low confidence Statistical Significance 0.0289 Supporting Reference Compounds 10 E-value 225.062
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.193 Low confidence Statistical Significance 0.8869 Supporting Reference Compounds 175 E-value 6904.14
Click to view 3D structure	Diacylglycerol lipase-alpha	Q9Y4D2	Humans	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.173 Low confidence Statistical Significance 0.4216 Supporting Reference Compounds 35 E-value 3282.28
Click to view 3D structure	Putative inactive group IIC secretory phospholipase A2	Q5R387	Humans	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.167 Low confidence Statistical Significance 0.0198 Supporting Reference Compounds 1 E-value 154.219
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q99677	Humans	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.175 Low confidence Statistical Significance 0.0291 Supporting Reference Compounds 9 E-value 226.93
Click to view 3D structure	Lysophosphatidic acid receptor 6	P43657	Humans	Predicted (SEA)	Prediction Confidence Score 0.166 Applicability Domain 0.175 Low confidence Statistical Significance 0.0063 Supporting Reference Compounds 3 E-value 49.3564
Click to view 3D structure	Protein kinase C alpha type	P04409	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.166 Applicability Domain 0.236 Low confidence Statistical Significance 0.005 Supporting Reference Compounds 8 E-value 38.6911
Click to view 3D structure	Protein kinase C alpha type	P17252	Humans	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.224 Low confidence Statistical Significance 0.9249 Supporting Reference Compounds 258 E-value 7199.96
Click to view 3D structure	Lysophosphatidic acid receptor 5	Q9H1C0	Humans	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.175 Low confidence Statistical Significance 0.1531 Supporting Reference Compounds 12 E-value 1191.79
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)	Prediction Confidence Score 0.163 Applicability Domain 0.163 Low confidence Statistical Significance 0.0112 Supporting Reference Compounds 1 E-value 87.5025
Click to view 3D structure	Palmitoyltransferase ZDHHC2	Q9UIJ5	Humans	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.179 Low confidence Statistical Significance 0.0164 Supporting Reference Compounds 3 E-value 127.984
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.204 Low confidence Statistical Significance 0.9833 Supporting Reference Compounds 823 E-value 7654.99
Click to view 3D structure	Aminopeptidase N	P04825	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.16 Applicability Domain 0.16 Low confidence Statistical Significance 0.0062 Supporting Reference Compounds 1 E-value 47.9551