[(2s,3r,4r,5r)-2,3,4,5,6-pentahydroxyhexyl] octanoate (CED0245935)

Record Information

Version

1.0

Creation Date

2026-08-28 10:06:53 UTC

Update Date

2026-08-28 10:06:53 UTC

SynCED ID

CED0245935

Secondary Accession Numbers

CHEM290349

Identification

Common Name

[(2s,3r,4r,5r)-2,3,4,5,6-pentahydroxyhexyl] octanoate

Class

Small Molecule

Description

[(2s,3r,4r,5r)-2,3,4,5,6-pentahydroxyhexyl] octanoate belongs to the fatty alcohols, a subclass of fatty acyls within the organic compounds. This lipid-like molecule has the formula C14H28O7 and an average molecular weight of 308.37 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₂₈O₇

Average Molecular Mass

Not Available

Monoisotopic Mass

308.184 g/mol

CAS Registry Number

108175-15-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCCCCCC(=O)OCC(C(C(C(CO)O)O)O)O

InChI Identifier

InChI=1S/C14H28O7/c1-2-3-4-5-6-7-12(18)21-9-11(17)14(20)13(19)10(16)8-15/h10-11,13-17,19-20H,2-9H2,1H3/t10-,11+,13-,14-/m1/s1

InChI Key

GWAOKVHLFVUORZ-ZMJPVWNMSA-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
3553.0 Log mg/kg [2000:6300]	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
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	Not Available
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	Not Available
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	Not Available
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	Not Available
CEDs000597	Chemosterilants?Chemosterilants are synthetic chemicals designed to induce sterility in target pest populations, thereby controlling their reproduction and mitigating damage to crops.	Agriculture & land management	Not Available
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	Not Available
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	Agriculture & land management	Not Available
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	Not Available
CEDs000604	Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.	Agriculture & land management	Not Available
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	Not Available
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	Not Available
CEDs000607	Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.	Agriculture & land management	Not Available
CEDs000608	Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.	Agriculture & land management	Not Available
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	Not Available
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	Not Available
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	Not Available
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	Not Available
CEDs000617	Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.	Personal care & cosmetics	Not Available
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	Not Available
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	Not Available
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	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	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	Prediction Confidence Score 0.459 Applicability Domain 0.467 Statistical Significance 2.10e-04 Supporting Reference Compounds 31 E-value 1.63483
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	Prediction Confidence Score 0.459 Applicability Domain 0.467 Statistical Significance 4.70e-04 Supporting Reference Compounds 40 E-value 3.65891
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	Prediction Confidence Score 0.459 Applicability Domain 0.467 Statistical Significance 2.00e-04 Supporting Reference Compounds 21 E-value 1.55698
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.458 Applicability Domain 0.458 Statistical Significance 1.20e-04 Supporting Reference Compounds 1 E-value 0.934191
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	Prediction Confidence Score 0.457 Applicability Domain 0.458 Statistical Significance 2.00e-04 Supporting Reference Compounds 30 E-value 1.55698
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q99677	Humans	Predicted (SEA)	Prediction Confidence Score 0.405 Applicability Domain 0.458 Statistical Significance 1.20e-04 Supporting Reference Compounds 9 E-value 0.934191
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	Prediction Confidence Score 0.396 Applicability Domain 0.44 Statistical Significance 2.40e-04 Supporting Reference Compounds 10 E-value 1.86838
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 0.395 Applicability Domain 0.395 Statistical Significance 1.20e-04 Supporting Reference Compounds 1 E-value 0.934191
Click to view 3D structure	Lysophosphatidic acid receptor 6	P43657	Humans	Predicted (SEA)	Prediction Confidence Score 0.387 Applicability Domain 0.458 Statistical Significance 1.50e-04 Supporting Reference Compounds 3 E-value 1.16774
Click to view 3D structure	Protein kinase C alpha type	P17252	Humans	Predicted (SEA)	Prediction Confidence Score 0.368 Applicability Domain 0.605 Statistical Significance 0.0039 Supporting Reference Compounds 258 E-value 30.5169
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9UPC5	Humans	Predicted (SEA)	Prediction Confidence Score 0.357 Applicability Domain 0.44 Statistical Significance 2.50e-04 Supporting Reference Compounds 11 E-value 1.94623
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	Prediction Confidence Score 0.354 Applicability Domain 0.354 Statistical Significance 1.20e-04 Supporting Reference Compounds 1 E-value 0.934191
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.371 Statistical Significance 0.0035 Supporting Reference Compounds 197 E-value 27.6365
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.371 Statistical Significance 0.0051 Supporting Reference Compounds 127 E-value 40.0145
Click to view 3D structure	Probable G-protein coupled receptor 174	Q9BXC1	Humans	Predicted (SEA)	Prediction Confidence Score 0.349 Applicability Domain 0.44 Statistical Significance 2.40e-04 Supporting Reference Compounds 8 E-value 1.86838
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.349 Applicability Domain 0.371 Statistical Significance 0.0014 Supporting Reference Compounds 21 E-value 10.5875
Click to view 3D structure	Lysophosphatidic acid receptor 5	Q9H1C0	Humans	Predicted (SEA)	Prediction Confidence Score 0.346 Applicability Domain 0.458 Statistical Significance 1.70e-04 Supporting Reference Compounds 12 E-value 1.32344
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.335 Applicability Domain 0.371 Statistical Significance 0.0047 Supporting Reference Compounds 89 E-value 36.9784
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.331 Applicability Domain 0.458 Statistical Significance 4.60e-04 Supporting Reference Compounds 40 E-value 3.58106
Click to view 3D structure	DNA-directed DNA/RNA polymerase mu	Q9NP87	Humans	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.327 Statistical Significance 1.50e-04 Supporting Reference Compounds 1 E-value 1.16774
Click to view 3D structure	DNA nucleotidylexotransferase	P06526	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.327 Statistical Significance 1.50e-04 Supporting Reference Compounds 1 E-value 1.16774
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.458 Statistical Significance 0.0052 Supporting Reference Compounds 104 E-value 40.3259
Click to view 3D structure	Ceramide transfer protein	Q9Y5P4	Humans	Predicted (SEA)	Prediction Confidence Score 0.321 Applicability Domain 0.321 Statistical Significance 6.10e-04 Supporting Reference Compounds 1 E-value 4.7488
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.371 Statistical Significance 0.0111 Supporting Reference Compounds 192 E-value 86.724
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.362 Statistical Significance 0.0049 Supporting Reference Compounds 83 E-value 38.3797