Bovine Metabolome Database: Showing metabocard for TG(i-15:0/10:0/21:0) (BMDB0082435)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-07 06:06:54 UTC

Update Date

2020-04-22 17:53:20 UTC

BMDB ID

BMDB0082435

Secondary Accession Numbers

BMDB82435

Metabolite Identification

Common Name

TG(i-15:0/10:0/21:0)

Description

TG(i-15:0/10:0/21:0) 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-15:0/10:0/21:0) is made up of one 13-methyltetradecanoyl(R1), one decanoyl(R2), and one heneicosanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-isopentadecanoyl-2-animal fats-3-heneicosyloyl-glycerol	Lipid Annotator, HMDB
TG(46:0)	Lipid Annotator, HMDB
Tracylglycerol(i-15:0/10:0/21:0)	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
TAG(46:0)	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
1-isopentadecanoyl-2-decanoic acid-3-heneicosyloyl-glycerol	Lipid Annotator, HMDB
TAG(i-15:0/10:0/21:0)	Lipid Annotator, HMDB
Tracylglycerol(46:0)	Lipid Annotator, HMDB
TG(i-15:0/10:0/21:0)	Lipid Annotator

Chemical Formula

C₄₉H₉₄O₆

Average Molecular Weight

779.285

Monoisotopic Molecular Weight

778.705040747

IUPAC Name

(2R)-2-(decanoyloxy)-3-[(13-methyltetradecanoyl)oxy]propyl henicosanoate

Traditional Name

(2R)-2-(decanoyloxy)-3-[(13-methyltetradecanoyl)oxy]propyl henicosanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC

InChI Identifier

InChI=1S/C49H94O6/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-25-29-32-36-40-47(50)53-43-46(55-49(52)42-38-34-27-12-10-8-6-2)44-54-48(51)41-37-33-30-26-23-24-28-31-35-39-45(3)4/h45-46H,5-44H2,1-4H3/t46-/m1/s1

InChI Key

HIYXBBVSTOUGAP-YACUFSJGSA-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	17.88	ChemAxon
logS	-7.8	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	47	ChemAxon
Refractivity	232.04 m³·mol⁻¹	ChemAxon
Polarizability	104.89 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	splash10-0002-0000000900-cb27ab2db6d10d3b0e9f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000900-cb27ab2db6d10d3b0e9f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-14kr-0000999700-0ae0e683c861de6c6f20	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000090-b939d80ff7bc914006c2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000090-b939d80ff7bc914006c2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0000000090-b939d80ff7bc914006c2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000900-089a4f4101af3f21a007	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000900-089a4f4101af3f21a007	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pdr-0111999700-a500f71bea062ef3eb20	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-6501112900-44de970a2187094e56d2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9500001100-03cc7c98536ae036c308	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9563010000-f4e8e4baf7d9b6427bd1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000900-7e107b6a89cda9ca21de	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000900-7e107b6a89cda9ca21de	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0dik-0090909900-57bd575c10ab370d3eaf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0143212900-4832ee5794075ffde2a1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-0957101100-9ef0fe457f9af6bd1396	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05dm-2869000000-e73ef21e5723c8fb2658	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

HMDB0101048

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB072832

KNApSAcK ID

Not Available

Chemspider ID

74865007

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131809210

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-15:0/10:0/21:0) (BMDB0082435)

Structure for BMDB0082435 (TG(i-15:0/10:0/21:0))