Bovine Metabolome Database: Showing metabocard for TG(i-20:0/8:0/i-22:0) (BMDB0067611)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-04 19:22:48 UTC

Update Date

2020-04-22 16:19:16 UTC

BMDB ID

BMDB0067611

Secondary Accession Numbers

BMDB67611

Metabolite Identification

Common Name

TG(i-20:0/8:0/i-22:0)

Description

TG(i-20:0/8:0/i-22:0) 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(i-20:0/8:0/i-22:0) is made up of one 18-methylnonadecanoyl(R1), one octanoyl(R2), and one 20-methylheneicosanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Isoeicosanoyl-2-capryloyl-3-isodocosanoyl-glycerol	HMDB
TG(50:0)	HMDB
Tag(i-20:0/8:0/i-22:0)	HMDB
Tag(50:0)	HMDB
Triacylglycerol(i-20:0/8:0/i-22:0)	HMDB
Triacylglycerol(50:0)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
Tracylglycerol(i-20:0/8:0/i-22:0)	HMDB
1-Isoeicosanoyl-2-octanoyl-3-isodocosanoyl-glycerol	HMDB
Tracylglycerol(50:0)	HMDB
TG(i-20:0/8:0/i-22:0)	SMPDB

Chemical Formula

C₅₃H₁₀₂O₆

Average Molecular Weight

835.393

Monoisotopic Molecular Weight

834.767641004

IUPAC Name

(2R)-3-[(18-methylnonadecanoyl)oxy]-2-(octanoyloxy)propyl 20-methylhenicosanoate

Traditional Name

(2R)-3-[(18-methylnonadecanoyl)oxy]-2-(octanoyloxy)propyl 20-methylhenicosanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C53H102O6/c1-6-7-8-31-40-45-53(56)59-50(47-58-52(55)44-39-35-30-26-22-18-14-13-16-20-24-28-33-37-42-49(4)5)46-57-51(54)43-38-34-29-25-21-17-12-10-9-11-15-19-23-27-32-36-41-48(2)3/h48-50H,6-47H2,1-5H3/t50-/m1/s1

InChI Key

XMVRLOYGOQUIJZ-VCZQVZGSSA-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

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Adiposome
Cell membrane

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	10.42	ALOGPS
logP	19.5	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	50	ChemAxon
Refractivity	250.39 m³·mol⁻¹	ChemAxon
Polarizability	113.4 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000090-1588421d9f01dd529931	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000090-1588421d9f01dd529931	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dz-0000999070-e12ec896735bda596c20	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01vx-0239001010-f531a9ad3faa18429642	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01w3-0129000000-996635e93ac47b44341f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01p6-5449000000-ff6d90afe8832bb07a96	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-6301113090-32a5d1fe6a0e5cfd22b6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05bs-9302001110-cc287c5576ab0ea04833	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ki5-7839001000-ac3a742ba6a4502482d0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000090-223de51541149b3b0ccd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000090-223de51541149b3b0ccd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000000090-223de51541149b3b0ccd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000090-90be60e04864d07f44ce	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000090-90be60e04864d07f44ce	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0vi8-0009099090-c15e088111a9b72be52b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000090-388332d7b7282853ecb1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000090-388332d7b7282853ecb1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dw-0111999070-07b4cb6c763c7488257c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001u-0309112380-48abf8ed966c2d0c439e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00bl-0908000000-8352181d969b2081bb4e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0309000000-2bc0b6524db6a14e71b4	View in MoNA

Biological Properties

Cellular Locations

Adiposome
Cell membrane

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0064230

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB036264

KNApSAcK ID

Not Available

Chemspider ID

59665796

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131771862

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for TG(i-20:0/8:0/i-22:0) (BMDB0067611)

Structure for BMDB0067611 (TG(i-20:0/8:0/i-22:0))