Bovine Metabolome Database: Showing metabocard for TG(i-13:0/i-19:0/12:0) (BMDB0079623)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-07 02:35:38 UTC

Update Date

2020-04-22 17:35:37 UTC

BMDB ID

BMDB0079623

Secondary Accession Numbers

BMDB79623

Metabolite Identification

Common Name

TG(i-13:0/i-19:0/12:0)

Description

TG(i-13:0/i-19:0/12:0) 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-13:0/i-19:0/12:0) is made up of one 11-methyldodecanoyl(R1), one 17-methyloctadecanoyl(R2), and one dodecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-isotridecanoyl-2-isononadecanoyl-3-dodecanoyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(44:0)	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
Tracylglycerol(i-13:0/i-19:0/12:0)	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
TG(44:0)	Lipid Annotator, HMDB
TG(i-13:0/i-19:0/12:0)	Lipid Annotator
TAG(44:0)	Lipid Annotator, HMDB
TAG(i-13:0/i-19:0/12:0)	Lipid Annotator, HMDB

Chemical Formula

C₄₇H₉₀O₆

Average Molecular Weight

751.231

Monoisotopic Molecular Weight

750.673740618

IUPAC Name

(2R)-1-(dodecanoyloxy)-3-[(11-methyldodecanoyl)oxy]propan-2-yl 17-methyloctadecanoate

Traditional Name

(2R)-1-(dodecanoyloxy)-3-[(11-methyldodecanoyl)oxy]propan-2-yl 17-methyloctadecanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C47H90O6/c1-6-7-8-9-10-16-22-27-32-37-45(48)51-40-44(41-52-46(49)38-33-28-24-19-21-26-31-36-43(4)5)53-47(50)39-34-29-23-18-15-13-11-12-14-17-20-25-30-35-42(2)3/h42-44H,6-41H2,1-5H3/t44-/m1/s1

InChI Key

QXYUUHBXWXEZDS-USYZEHPZSA-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	10.04	ALOGPS
logP	16.83	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	44	ChemAxon
Refractivity	222.78 m³·mol⁻¹	ChemAxon
Polarizability	100.19 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	splash10-014i-0000000900-9f92ed63872ff1906648	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000900-9f92ed63872ff1906648	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0000490300-af8db58d15a227f216a2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0341230900-3f4386a5ebc0fd891c5f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-0395020100-a2cda1c232fac9850f60	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-1792010000-ac6c2e64e8f4c8e5e1d8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-4340121900-5bf5304550de956ee2d4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-9250103200-47a758b4450242f91f8a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-9562101000-14a62508d73a2cbd774c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000900-cfb2a1044af746aa90d5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000900-cfb2a1044af746aa90d5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0000000900-cfb2a1044af746aa90d5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000900-74e2e9ce308583532d2f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000900-74e2e9ce308583532d2f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0090990900-3a00f465c93645c633e4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000900-396f0aa897904e4bc62c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000900-396f0aa897904e4bc62c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0100490300-0afbc2d9904bbe4b5521	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

HMDB0098233

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB070019

KNApSAcK ID

Not Available

Chemspider ID

74862202

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131806403

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-13:0/i-19:0/12:0) (BMDB0079623)

Structure for BMDB0079623 (TG(i-13:0/i-19:0/12:0))