Cannabis Compound Database: Showing Compound Card for TG(22:1(13Z)/18:3(6Z,9Z,12Z)/18:0) (CDB002899)

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Record Information

Version

1.0

Created at

2020-03-30 20:08:23 UTC

Updated at

2020-11-18 16:37:56 UTC

CannabisDB ID

CDB002899

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

TG(22:1(13Z)/18:3(6Z,9Z,12Z)/18:0)

Description

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-erucoyl-2-gamma-linolenoyl-3-stearoyl-glycerol	SMPDB
TG(22:1/18:3/18:0)	SMPDB
TG(22:1n9/18:3n6/18:0)	SMPDB
TG(22:1w9/18:3w6/18:0)	SMPDB
TG(58:4)	SMPDB
Tag(22:1(13Z)/18:3(6Z,9Z,12Z)/18:0)	SMPDB
Tag(22:1/18:3/18:0)	SMPDB
Tag(22:1n9/18:3n6/18:0)	SMPDB
Tag(22:1w9/18:3w6/18:0)	SMPDB
Tag(58:4)	SMPDB
Triacylglycerol(22:1(13Z)/18:3(6Z,9Z,12Z)/18:0)	SMPDB
Triacylglycerol(22:1/18:3/18:0)	SMPDB
Triacylglycerol(22:1n9/18:3n6/18:0)	SMPDB
Triacylglycerol(22:1w9/18:3w6/18:0)	SMPDB
Triacylglycerol(58:4)	SMPDB
Triacylglycerol	SMPDB
Triglyceride	SMPDB
TG(22:1(13Z)/18:3(6Z,9Z,12Z)/18:0)	SMPDB
(2R)-2-[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propyl (13Z)-docos-13-enoic acid	Generator

Chemical Formula

C₆₁H₁₁₀O₆

Average Molecular Weight

939.55

Monoisotopic Molecular Weight

938.8302

IUPAC Name

(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propyl (13Z)-docos-13-enoate

Traditional Name

(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propyl (13Z)-docos-13-enoate

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C61H110O6/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/h18,21,25,27-28,33,40,43,58H,4-17,19-20,22-24,26,29-32,34-39,41-42,44-57H2,1-3H3/b21-18-,28-25-,33-27-,43-40-/t58-/m1/s1

InChI Key

NWCGBGIXJBNACP-IEDJDDCBSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Physical Properties

State

Not Available

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	10.84	ALOGPS
logP	21.92	ChemAxon
logS	-8.2	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	291.77 m³·mol⁻¹	ChemAxon
Polarizability	125.3 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	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2020-06-30	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

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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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

Not Available

References

General References

Not Available

Showing Compound Card for TG(22:1(13Z)/18:3(6Z,9Z,12Z)/18:0) (CDB002899)

Structure for CDB002899 (TG(22:1(13Z)/18:3(6Z,9Z,12Z)/18:0))