DG(18:0/14:0/0:0) (CED0181342)

Record Information

Version

1.0

Creation Date

2016-05-26 07:41:29 UTC

Update Date

2026-04-05 16:31:40 UTC

SynCED ID

CED0181342

Secondary Accession Numbers

CHEM036503

Identification

Common Name

DG(18:0/14:0/0:0)

Class

Small Molecule

Description

DG(18:0/14:0/0:0) belongs to the diradylglycerols, a subclass of glycerolipids within the organic compounds. This compound has the chemical formula C35H68O5. With an average molecular weight of 568.91 g/mol, DG(18:0/14:0/0:0) is a heavy molecule. It has been found in or released from one recorded source, specifically indoor air within the category of air, dust, and atmospheric transport. The recorded route of exposure for this substance is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Stearoyl-2-myristoylglycerol	MeSH
1-Stearoyl-2-myristoyl-sn-glycerol	MeSH
Diacylglycerol(18:0/14:0)	Lipid Annotator, HMDB
DAG(32:0)	Lipid Annotator, HMDB
DAG(18:0/14:0)	Lipid Annotator, HMDB
Diglyceride	Lipid Annotator, HMDB
DG(32:0)	Lipid Annotator, HMDB
Diacylglycerol	Lipid Annotator, HMDB
Diacylglycerol(32:0)	Lipid Annotator, HMDB
DG(18:0/14:0/0:0)	Lipid Annotator
1-octadecanoyl-2-tetradecanoyl-sn-glycerol	Lipid Annotator, HMDB
DG(18:0/14:0)	Lipid Annotator, HMDB

Chemical Formula

C₃₅H₆₈O₅

Average Molecular Mass

568.911 g/mol

Monoisotopic Mass

568.507 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl octadecanoate

Traditional Name

diacylglycerol

SMILES

[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1

InChI Key

XUOBSVNBXQMJJN-XIFFEERXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,2-diacylglycerols

Alternative Parents

Substituents

1,2-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	2.0e-05 g/L	ALOGPS
logP	9.91	ALOGPS
logP	12	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	167.7 m³·mol⁻¹	ChemAxon
Polarizability	74.67 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-03mr-7193774000-79328b444086f1526a11	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	splash10-000i-0000090000-a6675419407dc9ffb69c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f7c-0099090000-9e715f6041ba8a6a3289	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000l-0099090000-b8aeb4d26898ad802091	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-017i-1093050000-9e6de70b8a4e4ed690c2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00o0-1090000000-927ee506a0c2a70f03b7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05q9-1190000000-3bd2b39e0626f78502d0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0000090000-83d3342f154c7f0771aa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0000090000-83d3342f154c7f0771aa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0bt9-0009000000-feeb406fdb5f1a100a4b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02ti-0291040000-6a16e64efd3ebae3f68d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03dl-4692010000-77c8e122fec6aee60bd8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-092c-9461000000-e028fffd14ce0332c16a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0000090000-2d16a013111540b8e126	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f7c-0088090000-dc1fc6049deef1fb79f6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000l-0088090000-7c250bf6a39673fdfbd5	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
8412.0 Log mg/kg [4700:15000]	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
CEDs000019	Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.	Air, dust & atmospheric transport	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
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	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 0.588 Applicability Domain 0.667 Statistical Significance 1.20e-04 Supporting Reference Compounds 40 E-value 0.934191
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	Prediction Confidence Score 0.588 Applicability Domain 0.667 Statistical Significance 9.00e-05 Supporting Reference Compounds 21 E-value 0.700643
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	Prediction Confidence Score 0.545 Applicability Domain 0.667 Statistical Significance 1.00e-04 Supporting Reference Compounds 31 E-value 0.778492
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	Prediction Confidence Score 0.542 Applicability Domain 0.65 Statistical Significance 9.00e-05 Supporting Reference Compounds 30 E-value 0.700643
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	Prediction Confidence Score 0.488 Applicability Domain 0.488 Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	Protein kinase C alpha type	P17252	Humans	Predicted (SEA)	Prediction Confidence Score 0.477 Applicability Domain 1.0 Statistical Significance 0.0013 Supporting Reference Compounds 258 E-value 10.5096
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.438 Applicability Domain 0.438 Statistical Significance 1.80e-04 Supporting Reference Compounds 1 E-value 1.40129
Click to view 3D structure	Lysophosphatidic acid receptor 6	P43657	Humans	Predicted (SEA)	Prediction Confidence Score 0.416 Applicability Domain 0.535 Statistical Significance 1.10e-04 Supporting Reference Compounds 3 E-value 0.856341
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q99677	Humans	Predicted (SEA)	Prediction Confidence Score 0.415 Applicability Domain 0.535 Statistical Significance 1.10e-04 Supporting Reference Compounds 9 E-value 0.856341
Click to view 3D structure	Protein kinase C alpha type	P04409	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.415 Applicability Domain 1.0 Statistical Significance 3.00e-05 Supporting Reference Compounds 8 E-value 0.233548
Click to view 3D structure	Protein kinase C epsilon type	Q02156	Humans	Predicted (SEA)	Prediction Confidence Score 0.388 Applicability Domain 1.0 Statistical Significance 0.0039 Supporting Reference Compounds 189 E-value 30.6726
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	Prediction Confidence Score 0.382 Applicability Domain 0.42 Statistical Significance 2.70e-04 Supporting Reference Compounds 10 E-value 2.10193
Click to view 3D structure	Toll-like receptor 2	O60603	Humans	Predicted (SEA)	Prediction Confidence Score 0.371 Applicability Domain 0.549 Statistical Significance 1.20e-04 Supporting Reference Compounds 9 E-value 0.934191
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 0.368 Applicability Domain 0.368 Statistical Significance 1.80e-04 Supporting Reference Compounds 1 E-value 1.40129
Click to view 3D structure	Lysophosphatidic acid receptor 5	Q9H1C0	Humans	Predicted (SEA)	Prediction Confidence Score 0.366 Applicability Domain 0.535 Statistical Significance 1.30e-04 Supporting Reference Compounds 12 E-value 1.01204
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.36 Applicability Domain 0.537 Statistical Significance 0.0032 Supporting Reference Compounds 83 E-value 24.9118
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.359 Applicability Domain 0.382 Statistical Significance 0.0031 Supporting Reference Compounds 197 E-value 23.9776
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.359 Applicability Domain 0.382 Statistical Significance 0.0044 Supporting Reference Compounds 127 E-value 34.3315
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.359 Applicability Domain 0.537 Statistical Significance 0.0043 Supporting Reference Compounds 106 E-value 33.3195
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.358 Applicability Domain 0.382 Statistical Significance 0.0013 Supporting Reference Compounds 21 E-value 9.809
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	Prediction Confidence Score 0.355 Applicability Domain 0.537 Statistical Significance 0.0053 Supporting Reference Compounds 200 E-value 41.6493
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	Prediction Confidence Score 0.354 Applicability Domain 0.537 Statistical Significance 0.005 Supporting Reference Compounds 175 E-value 38.6911
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9UPC5	Humans	Predicted (SEA)	Prediction Confidence Score 0.352 Applicability Domain 0.42 Statistical Significance 2.80e-04 Supporting Reference Compounds 11 E-value 2.17978
Click to view 3D structure	Protein kinase C theta type	Q04759	Humans	Predicted (SEA)	Prediction Confidence Score 0.348 Applicability Domain 1.0 Statistical Significance 0.0175 Supporting Reference Compounds 356 E-value 136.003
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.382 Statistical Significance 0.0041 Supporting Reference Compounds 89 E-value 32.2296