Cannabis Compound Database: Showing Compound Card for TG(22:0/20:0/18:0) (CDB001324)

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Record Information

Version

1.0

Created at

2020-03-30 18:19:00 UTC

Updated at

2020-12-07 19:08:13 UTC

CannabisDB ID

CDB001324

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

TG(22:0/20:0/18:0)

Description

TG(22:0/20:0/18:0) 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(22:0/20:0/18:0) is made up of one docosanoyl(R1), one eicosanoyl(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-arachidoyl-3-stearoyl-glycerol	SMPDB, HMDB
TG(60:0)	SMPDB, HMDB
Tag(22:0/20:0/18:0)	SMPDB, HMDB
Tag(60:0)	SMPDB, HMDB
Triacylglycerol(22:0/20:0/18:0)	SMPDB, HMDB
Triacylglycerol(60:0)	SMPDB, HMDB
Triacylglycerol	SMPDB, HMDB
Triglyceride	SMPDB, HMDB
TG(22:0/20:0/18:0)	SMPDB
Tracylglycerol(22:0/20:0/18:0)	Lipid Annotator, HMDB
TAG(60:0)	Lipid Annotator
Tracylglycerol(60:0)	Lipid Annotator, HMDB
TG(60:0)	Lipid Annotator
1-behenoyl-2-arachidonyl-3-stearoyl-glycerol	Lipid Annotator, HMDB
TAG(22:0/20:0/18:0)	Lipid Annotator
1-docosanoyl-2-eicosanoyl-3-octadecanoyl-glycerol	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator

Chemical Formula

C₆₃H₁₂₂O₆

Average Molecular Weight

975.66

Monoisotopic Molecular Weight

974.9241

IUPAC Name

(2R)-2-(icosanoyloxy)-3-(octadecanoyloxy)propyl docosanoate

Traditional Name

(2R)-2-(icosanoyloxy)-3-(octadecanoyloxy)propyl docosanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C63H122O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h60H,4-59H2,1-3H3/t60-/m1/s1

InChI Key

HFAVJFLUFWVWGB-AKAJXFOGSA-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 (LMGL03011114 )

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	24.26	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	62	ChemAxon
Refractivity	296.5 m³·mol⁻¹	ChemAxon
Polarizability	135.01 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(22:0/20:0/18:0), 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	splash10-0006-0000000009-f914314c4f99d5990e4e	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000009-f914314c4f99d5990e4e	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01rf-0000009002-b8aa21d43ed4551c2928	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	splash10-001i-0000000009-d2ce2f663fce4243eff3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000009-d2ce2f663fce4243eff3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00l2-0004009004-a35a1022c4bfe9c11eb3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dr-0036006009-67985d66fc9a1fe45992	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0029001000-3902167e9d0dddd14021	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053i-1049001000-7a7bafb32c5134a4bc23	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000009-57face8254241680bece	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000009-57face8254241680bece	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000000009-57face8254241680bece	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000009-992721c5c75cf5ec61e5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000009-992721c5c75cf5ec61e5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01rf-0010009002-376b58b31e4de4a68194	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-5160004019-56801257a1eeca774e1f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0592-9140001011-7cf4e60e569c0e2513a8	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052b-7589100100-00682586b008d16c0e17	2021-09-25	View Spectrum

NMR

Not Available

Pathways

Name	SMPDB/Pathwhiz	KEGG
De Novo Triacylglycerol Biosynthesis TG(22:0/20:0/18:0)		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

HMDB0068134

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB040143

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

9545075

PDB ID

Not Available

ChEBI ID

Not Available

References

General References

Not Available

Showing Compound Card for TG(22:0/20:0/18:0) (CDB001324)

Structure for CDB001324 (TG(22:0/20:0/18:0))