Cannabis Compound Database: Showing Compound Card for TG(20:0/16:0/18:0) (CDB001317)

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Record Information

Version

1.0

Created at

2020-03-30 18:18:31 UTC

Updated at

2020-12-07 19:08:11 UTC

CannabisDB ID

CDB001317

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

TG(20:0/16:0/18:0)

Description

TG(20:0/16:0/18:0) 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(20:0/16:0/18:0) is made up of one eicosanoyl(R1), one hexadecanoyl(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-arachidoyl-2-palmitoyl-3-stearoyl-glycerol	SMPDB, HMDB
TG(54:0)	SMPDB, HMDB
Tag(20:0/16:0/18:0)	SMPDB, HMDB
Tag(54:0)	SMPDB, HMDB
Triacylglycerol(20:0/16:0/18:0)	SMPDB, HMDB
Triacylglycerol(54:0)	SMPDB, HMDB
Triacylglycerol	SMPDB, HMDB
Triglyceride	SMPDB, HMDB
TG(20:0/16:0/18:0)	SMPDB
TG(54:0)	Lipid Annotator
Triacylglycerol	Lipid Annotator
1-arachidonyl-2-palmitoyl-3-stearoyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(20:0/16:0/18:0)	Lipid Annotator, HMDB
TAG(54:0)	Lipid Annotator
Tracylglycerol(54:0)	Lipid Annotator, HMDB
1-eicosanoyl-2-hexadecanoyl-3-octadecanoyl-glycerol	Lipid Annotator, HMDB
TAG(20:0/16:0/18:0)	Lipid Annotator

Chemical Formula

C₅₇H₁₁₀O₆

Average Molecular Weight

891.5

Monoisotopic Molecular Weight

890.8302

IUPAC Name

(2R)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl icosanoate

Traditional Name

(2R)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl icosanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-31-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3/t54-/m1/s1

InChI Key

IANFDHQXCCFEQH-AXAMJWTMSA-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

Not Available

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	10.68	ALOGPS
logP	21.59	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	56	ChemAxon
Refractivity	268.9 m³·mol⁻¹	ChemAxon
Polarizability	122.08 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(20:0/16:0/18:0), 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	splash10-0a4i-0000000009-2e72f9bb2fcaaf828b27	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-2e72f9bb2fcaaf828b27	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a73-0000049030-67ab0acd6989c79e164e	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-02au-0092001010-aa0ce519e8f7db609eb1	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02al-0093000000-2db9106539e433b49edb	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-07d3-2092000000-7db078908ef8ecb55b59	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000009-1ad7310063865c7c08ae	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-1ad7310063865c7c08ae	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a7c-0020049030-9f9c5f2b47db3edf7a9b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000090-79fc8ab666c6e84b1368	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000090-79fc8ab666c6e84b1368	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-04i8-0004009040-05f0471d6a0366e8b45d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0053014090-e8caf4406157fa7d942f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0094001000-9ec6dd7a94094268b42d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-1094000000-73110d9da45c0c627582	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000f-4260012290-7c1d5c7d4c342c568646	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05g0-9330001210-8a50f5e12d1643f9c2b4	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052s-6495001000-67d248ac4278985c9c49	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000009-b360d413a092fefef62e	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000009-b360d413a092fefef62e	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0000000009-b360d413a092fefef62e	2021-09-25	View Spectrum

NMR

Not Available

Pathways

Name	SMPDB/Pathwhiz	KEGG
De Novo Triacylglycerol Biosynthesis TG(20:0/16:0/18:0)		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

HMDB0063060

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB035101

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

131770733

PDB ID

Not Available

ChEBI ID

Not Available

References

General References

Not Available

Showing Compound Card for TG(20:0/16:0/18:0) (CDB001317)

Structure for CDB001317 (TG(20:0/16:0/18:0))