Bovine Metabolome Database: Showing metabocard for TG(i-20:0/i-15:0/a-21:0) (BMDB0067567)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-04 19:21:59 UTC

Update Date

2020-04-22 16:19:00 UTC

BMDB ID

BMDB0067567

Secondary Accession Numbers

BMDB67567

Metabolite Identification

Common Name

TG(i-20:0/i-15:0/a-21:0)

Description

TG(i-20:0/i-15:0/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-20:0/i-15:0/a-21:0) is made up of one 18-methylnonadecanoyl(R1), one 13-methyltetradecanoyl(R2), and one 18-methyleicosanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Isoeicosanoyl-2-isopentadecanoyl-3-anteisoheneicosanoyl-glycerol	HMDB
TG(56:0)	HMDB
Tag(i-20:0/i-15:0/a-21:0)	HMDB
Tag(56:0)	HMDB
Triacylglycerol(i-20:0/i-15:0/a-21:0)	HMDB
Triacylglycerol(56:0)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
Tracylglycerol(56:0)	HMDB
Tracylglycerol(i-20:0/i-15:0/a-21:0)	HMDB
TG(i-20:0/i-15:0/a-21:0)	SMPDB

Chemical Formula

C₅₉H₁₁₄O₆

Average Molecular Weight

919.555

Monoisotopic Molecular Weight

918.861541391

IUPAC Name

(2S)-3-[(18-methylnonadecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propyl 18-methylicosanoate

Traditional Name

(2S)-3-[(18-methylnonadecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propyl 18-methylicosanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C59H114O6/c1-7-55(6)47-41-35-29-23-17-13-9-11-15-19-25-31-37-43-49-58(61)64-52-56(65-59(62)50-44-38-32-26-20-22-28-34-40-46-54(4)5)51-63-57(60)48-42-36-30-24-18-14-10-8-12-16-21-27-33-39-45-53(2)3/h53-56H,7-52H2,1-6H3/t55?,56-/m0/s1

InChI Key

ZBNSRKABEKPORF-POGSWUJUSA-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	10.45	ALOGPS
logP	22.01	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	55	ChemAxon
Refractivity	277.94 m³·mol⁻¹	ChemAxon
Polarizability	125.46 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	splash10-000i-0000000009-c7def20008fec39c2a2b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000009-c7def20008fec39c2a2b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0atf-0000049003-5b400fe2b0f3a2c07b94	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-06tf-0049002001-bb352c6b4c5c3b2918a5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08i3-0049000000-3a66008af59164f182a2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06tf-3179000000-2246d33cbca2001fcfb7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000009-d5436771aefd9ce48bb2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000009-d5436771aefd9ce48bb2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0atc-0010049003-7ca7ce59bfd736f5e312	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000009-8b6e3ec12cecf7aa7feb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000009-8b6e3ec12cecf7aa7feb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01si-0004009004-0d62f1171bcd768638a6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0037025009-52374f986646d12769e6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0089011000-ebccf550c048c1948d71	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-092c-1059000000-040b7a57832dcd0385f0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-016r-6350012209-b7611e8327e1c7bb9dce	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-9220001301-bf67f469343b4bc66177	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-057i-6697000200-2eeeb937127034959c74	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000009-6318c3c954b2878c323d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000009-6318c3c954b2878c323d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0000000009-6318c3c954b2878c323d	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

HMDB0064186

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB036220

KNApSAcK ID

Not Available

Chemspider ID

59665752

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131771818

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/i-15:0/a-21:0) (BMDB0067567)

Structure for BMDB0067567 (TG(i-20:0/i-15:0/a-21:0))