Bovine Metabolome Database: Showing metabocard for TG(i-19:0/i-24:0/a-21:0) (BMDB0067640)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-04 19:23:18 UTC

Update Date

2020-04-22 16:19:27 UTC

BMDB ID

BMDB0067640

Secondary Accession Numbers

BMDB67640

Metabolite Identification

Common Name

TG(i-19:0/i-24:0/a-21:0)

Description

TG(i-19:0/i-24:0/a-21:0) 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-19:0/i-24:0/a-21:0) is made up of one 17-methyloctadecanoyl(R1), one 22-methyltricosanoyl(R2), and one 18-methyleicosanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Isononadecanoyl-2-isotetracosanoyl-3-anteisoheneicosanoyl-glycerol	HMDB
TG(64:0)	HMDB
Tag(i-19:0/i-24:0/a-21:0)	HMDB
Tag(64:0)	HMDB
Triacylglycerol(i-19:0/i-24:0/a-21:0)	HMDB
Triacylglycerol(64:0)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
Tracylglycerol(64:0)	HMDB
Tracylglycerol(i-19:0/i-24:0/a-21:0)	HMDB
TG(i-19:0/i-24:0/a-21:0)	SMPDB

Chemical Formula

C₆₇H₁₃₀O₆

Average Molecular Weight

1031.771

Monoisotopic Molecular Weight

1030.986741906

IUPAC Name

(2R)-1-[(18-methylicosanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propan-2-yl 22-methyltricosanoate

Traditional Name

(2R)-1-[(18-methylicosanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propan-2-yl 22-methyltricosanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C67H130O6/c1-7-63(6)55-49-43-37-31-25-19-14-15-20-26-32-38-44-50-56-65(68)71-59-64(60-72-66(69)57-51-45-39-33-27-22-16-18-24-30-36-42-48-54-62(4)5)73-67(70)58-52-46-40-34-28-21-13-11-9-8-10-12-17-23-29-35-41-47-53-61(2)3/h61-64H,7-60H2,1-6H3/t63?,64-/m1/s1

InChI Key

UNFIGQUASRBXTI-HQDQCBGUSA-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	10.39	ALOGPS
logP	25.56	ChemAxon
logS	-8	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	63	ChemAxon
Refractivity	314.75 m³·mol⁻¹	ChemAxon
Polarizability	142.53 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	splash10-0002-9000000000-78d5e472df10e262d6c7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-78d5e472df10e262d6c7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06si-3000004900-5788250cb3981f97fa7e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1069001000-fd68259d267397075903	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-0089000000-03fe016baf7907155518	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056s-3069000000-1062111858989dfccb06	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-9000000000-582dd805c2377b0ae570	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-9000000000-582dd805c2377b0ae570	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-582dd805c2377b0ae570	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-7c5aaa7186eb13635271	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-7c5aaa7186eb13635271	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06si-3001004900-bedb6d4138c20ed539b8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-d0a2b5642341a4585258	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9000000000-d0a2b5642341a4585258	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0en0-9009009900-d6332d544f7581f3f25c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9035003300-b60668951575730c3c39	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-1019000000-bc487ea2bab41710b7f6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054k-1029000000-0429e05f85f8df02d86e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9103001100-a5bc876277b7e1981c1a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pb9-9116000110-c3b7c59f0e9d74062463	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pb9-6409200000-a36812cd0aef7c5b12fa	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

HMDB0064259

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB036293

KNApSAcK ID

Not Available

Chemspider ID

59665825

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131771890

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-19:0/i-24:0/a-21:0) (BMDB0067640)

Structure for BMDB0067640 (TG(i-19:0/i-24:0/a-21:0))