Bovine Metabolome Database: Showing metabocard for TG(15:0/i-21:0/13:0) (BMDB0084299)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-07 08:08:47 UTC

Update Date

2020-04-22 18:05:09 UTC

BMDB ID

BMDB0084299

Secondary Accession Numbers

BMDB84299

Metabolite Identification

Common Name

TG(15:0/i-21:0/13:0)

Description

TG(15:0/i-21:0/13:0) 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(15:0/i-21:0/13:0) is made up of one pentadecanoyl(R1), one 19-methyleicosanoyl(R2), and one tridecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-pentadecanoyl-2-isoheneicosanoyl-3-animal fats-glycerol	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
Tracylglycerol(15:0/i-21:0/13:0)	Lipid Annotator, HMDB
1-pentadecanoyl-2-isoheneicosanoyl-3-tridecyloyl-glycerol	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
Tracylglycerol(49:0)	Lipid Annotator, HMDB
TAG(49:0)	Lipid Annotator, HMDB
TG(49:0)	Lipid Annotator, HMDB
TAG(15:0/i-21:0/13:0)	Lipid Annotator, HMDB
TG(15:0/i-21:0/13:0)	Lipid Annotator

Chemical Formula

C₅₂H₁₀₀O₆

Average Molecular Weight

821.366

Monoisotopic Molecular Weight

820.75199094

IUPAC Name

(2R)-1-(pentadecanoyloxy)-3-(tridecanoyloxy)propan-2-yl 19-methylicosanoate

Traditional Name

(2R)-1-(pentadecanoyloxy)-3-(tridecanoyloxy)propan-2-yl 19-methylicosanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C52H100O6/c1-5-7-9-11-13-15-17-24-28-32-36-40-44-51(54)57-47-49(46-56-50(53)43-39-35-31-27-16-14-12-10-8-6-2)58-52(55)45-41-37-33-29-25-22-20-18-19-21-23-26-30-34-38-42-48(3)4/h48-49H,5-47H2,1-4H3/t49-/m1/s1

InChI Key

WMBDYAGVNJAXDD-ANFMRNGASA-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	10.48	ALOGPS
logP	19.21	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	245.84 m³·mol⁻¹	ChemAxon
Polarizability	111.16 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-6f62242889167a52e4b4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000090-6f62242889167a52e4b4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aft-0000999070-217b18f91f47498ef9d7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000090-d8dd5f88d6e8a0ce372d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-d8dd5f88d6e8a0ce372d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0xvk-0090099090-463a60ad9955e550604e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0062131090-a30ef20d0716c42eed0e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0098001010-651122d2a06c786f0649	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0r03-1195010000-a485d712fbe112d5173d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-5213110390-2fc4b4ca9cc5fc8ef5de	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9105101410-0620234ac92ac1d1cc69	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-7739001000-05b567c1f0b9e0acccea	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-85930520c5cf43cc1462	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000090-85930520c5cf43cc1462	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aft-0111999070-8676884be54baf160c7c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000090-7a720de330603b0f8dff	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000090-7a720de330603b0f8dff	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0000000090-7a720de330603b0f8dff	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

HMDB0102912

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB074736

KNApSAcK ID

Not Available

Chemspider ID

74866857

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131811063

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(15:0/i-21:0/13:0) (BMDB0084299)

Structure for BMDB0084299 (TG(15:0/i-21:0/13:0))