Cannabis Compound Database: Showing Compound Card for TG(22:0/18:0/18:0) (CDB001321)

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Record Information

Version

1.0

Created at

2020-03-30 18:18:48 UTC

Updated at

2020-12-07 19:08:12 UTC

CannabisDB ID

CDB001321

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

TG(22:0/18:0/18:0)

Description

TG(22:0/18:0/18:0) 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(22:0/18:0/18:0) is made up of one docosanoyl(R1), one octadecanoyl(R2), and one octadecanoyl(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-behenoyl-2-stearoyl-3-stearoyl-glycerol	SMPDB, HMDB
TG(58:0)	SMPDB, HMDB
Tag(22:0/18:0/18:0)	SMPDB, HMDB
Tag(58:0)	SMPDB, HMDB
Triacylglycerol(22:0/18:0/18:0)	SMPDB, HMDB
Triacylglycerol(58:0)	SMPDB, HMDB
Triacylglycerol	SMPDB, HMDB
Triglyceride	SMPDB, HMDB
TG(22:0/18:0/18:0)	SMPDB
TAG(22:0/18:0/18:0)	Lipid Annotator
Triacylglycerol	Lipid Annotator
Tracylglycerol(22:0/18:0/18:0)	Lipid Annotator, HMDB
Tracylglycerol(58:0)	Lipid Annotator, HMDB
TG(58:0)	Lipid Annotator
1-behenoyl-2-stearoyl-3-stearoyl-glycerol	Lipid Annotator
TAG(58:0)	Lipid Annotator
1-docosanoyl-2-octadecanoyl-3-octadecanoyl-glycerol	Lipid Annotator, HMDB

Chemical Formula

C₆₁H₁₁₈O₆

Average Molecular Weight

947.61

Monoisotopic Molecular Weight

946.8928

IUPAC Name

(2R)-2,3-bis(octadecanoyloxy)propyl docosanoate

Traditional Name

(2R)-2,3-bis(octadecanoyloxy)propyl docosanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C61H118O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h58H,4-57H2,1-3H3/t58-/m1/s1

InChI Key

KFFURWDSOSXFNL-QPUWJJAWSA-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 (LMGL03010760 )

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	10.67	ALOGPS
logP	23.37	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	60	ChemAxon
Refractivity	287.3 m³·mol⁻¹	ChemAxon
Polarizability	130.69 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

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000009-693682ab11590c174956	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000009-693682ab11590c174956	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08fs-0000009003-1e792fd5835b8f68e7fc	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	splash10-0udi-0000000009-47d82628f8f8e7854e3e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000009-47d82628f8f8e7854e3e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0vi2-0009009009-380911bdaa4f24d10c66	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-5120004019-3c1f10dfb9432c65d169	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06di-9220001021-7e97f3235ec765edb0f0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066r-6598100200-7c6fcdd6a4c59f06eb4d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000009-611126a0c737661fe735	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000009-611126a0c737661fe735	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08fs-0000009003-b76ea562db03d99646c7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0035006009-a0cb975355fa6405bda8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08gi-0039002000-6e65597fb48a9bf9d45a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-2089002000-092e75323f4d848cb9ad	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000009-35ef19e34d99a19c9402	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000009-35ef19e34d99a19c9402	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000000009-35ef19e34d99a19c9402	2021-09-24	View Spectrum

NMR

Not Available

Pathways

Name	SMPDB/Pathwhiz	KEGG
De Novo Triacylglycerol Biosynthesis TG(22:0/18:0/18:0)		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

HMDB0067749

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB039760

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

9544721

PDB ID

Not Available

ChEBI ID

Not Available

References

General References

Not Available

Showing Compound Card for TG(22:0/18:0/18:0) (CDB001321)

Structure for CDB001321 (TG(22:0/18:0/18:0))