Cannabis Compound Database: Showing Compound Card for TG(18:0/18:0/16:0) (CDB001332)

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Record Information

Version

1.0

Created at

2020-03-30 18:19:33 UTC

Updated at

2020-12-07 19:08:14 UTC

CannabisDB ID

CDB001332

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

TG(18:0/18:0/16:0)

Description

TG(18:0/18:0/16:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(18:0/18:0/16:0) is made up of one octadecanoyl(R1), one octadecanoyl(R2), and one hexadecanoyl(R3). This compound is expected to be in Cannabis as all living plants are known to produce and metabolize it.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Palmitoyl-2,3-distearoyl-sn-glycerol	ChEBI
TG(16:0/18:0/18:0)	ChEBI
TG(16:0/18:0/18:0)[iso3]	ChEBI
1-stearoyl-2-stearoyl-3-palmitoyl-glycerol	SMPDB, HMDB
TG(52:0)	SMPDB, HMDB
Tag(18:0/18:0/16:0)	SMPDB, HMDB
Tag(52:0)	SMPDB, HMDB
Triacylglycerol(18:0/18:0/16:0)	SMPDB, HMDB
Triacylglycerol(52:0)	SMPDB, HMDB
Triacylglycerol	SMPDB, HMDB
Triglyceride	SMPDB, HMDB
TG(18:0/18:0/16:0)	SMPDB
Triacylglycerol	Lipid Annotator
TAG(18:0/18:0/16:0)	Lipid Annotator
TAG(52:0)	Lipid Annotator
Tracylglycerol(18:0/18:0/16:0)	Lipid Annotator, HMDB
1-stearoyl-2-stearoyl-3-palmitoyl-glycerol	Lipid Annotator
Tracylglycerol(52:0)	Lipid Annotator, HMDB
1-octadecanoyl-2-octadecanoyl-3-hexadecanoyl-glycerol	Lipid Annotator, HMDB
TG(52:0)	Lipid Annotator

Chemical Formula

C₅₅H₁₀₆O₆

Average Molecular Weight

863.45

Monoisotopic Molecular Weight

862.7989

IUPAC Name

(2R)-1-(hexadecanoyloxy)-3-(octadecanoyloxy)propan-2-yl octadecanoate

Traditional Name

(2R)-1-(hexadecanoyloxy)-3-(octadecanoyloxy)propan-2-yl octadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C55H106O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3/t52-/m1/s1

InChI Key

SDNYRTVJOFMYIW-OIVUAWODSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Triacylglycerols (LMGL03010069 )

Ontology

Physiological effect

Health effect:

Health condition:

Metabolism and nutrition disorders:

Obesity

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Tissue and substructures:

Adipose tissue

Subcellular:

Biofluid and excreta:

Blood

Source:

Biological:

Animal

Role

Biological role:

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.66	ALOGPS
logP	20.7	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	54	ChemAxon
Refractivity	259.69 m³·mol⁻¹	ChemAxon
Polarizability	117.77 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

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	TG(18:0/18:0/16:0), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000090-0b297ecc356d1befc4b1	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-0b297ecc356d1befc4b1	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bxr-0000099070-f63149192d0d47ae5f17	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-07226c06cd19fb8c921b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000090-07226c06cd19fb8c921b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0000000090-07226c06cd19fb8c921b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0072051090-c753b1bbc3b05a4b7e09	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-0097021010-909754710b56fb36610a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-1093010000-7f73401eab6889dfdba2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-3120030290-62d8cca1d2ea57201135	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0avi-9220000410-733e78e08d59a5e86ef5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-5695101100-c436dcdaf27d1bbeb71d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000090-93d8699dad5e4e368621	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-93d8699dad5e4e368621	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bxr-0030099070-f76ba06cf4995c0b88cc	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000090-1faf87895f2770b7ee12	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000090-1faf87895f2770b7ee12	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-04jo-0090099090-345bb3e2b02a9714d69d	2021-09-25	View Spectrum

NMR

Not Available

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0108596

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB080415

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

109896

References

General References

Not Available

Showing Compound Card for TG(18:0/18:0/16:0) (CDB001332)

Structure for CDB001332 (TG(18:0/18:0/16:0))