Bovine Metabolome Database: Showing metabocard for TG(i-12:0/i-12:0/i-12:0) (BMDB0076341)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-06 04:29:20 UTC

Update Date

2020-04-22 17:14:50 UTC

BMDB ID

BMDB0076341

Secondary Accession Numbers

BMDB76341

Metabolite Identification

Common Name

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

Description

TG(i-12:0/i-12:0/i-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-12:0/i-12:0/i-12:0) is made up of one 10-methylundecanoyl(R1), one 10-methylundecanoyl(R2), and one 10-methylundecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Isododecanoyl-2-isododecanoyl-3-isododecanoyl-glycerol	HMDB
Triacylglycerol	HMDB
Tracylglycerol(36:0)	HMDB
TAG(i-12:0/i-12:0/i-12:0)	HMDB
Triglyceride	HMDB
TG(36:0)	HMDB
Tracylglycerol(i-12:0/i-12:0/i-12:0)	HMDB
TAG(36:0)	HMDB
1,3-Bis[(10-methylundecanoyl)oxy]propan-2-yl 10-methylundecanoic acid	HMDB
TG(i-12:0/i-12:0/i-12:0)	Lipid Annotator

Chemical Formula

C₃₉H₇₄O₆

Average Molecular Weight

639.015

Monoisotopic Molecular Weight

638.548540103

IUPAC Name

1,3-bis[(10-methylundecanoyl)oxy]propan-2-yl 10-methylundecanoate

Traditional Name

1,3-bis[(10-methylundecanoyl)oxy]propan-2-yl 10-methylundecanoate

CAS Registry Number

Not Available

SMILES

[H]C(COC(=O)CCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C

InChI Identifier

InChI=1S/C39H74O6/c1-33(2)25-19-13-7-10-16-22-28-37(40)43-31-36(45-39(42)30-24-18-12-9-15-21-27-35(5)6)32-44-38(41)29-23-17-11-8-14-20-26-34(3)4/h33-36H,7-32H2,1-6H3

InChI Key

QJVZVEYEMPQSCR-UHFFFAOYSA-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	9.05	ALOGPS
logP	13.12	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	35	ChemAxon
Refractivity	185.92 m³·mol⁻¹	ChemAxon
Polarizability	82.67 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	splash10-0a4i-0000009000-f0a58fa5fad480d99baf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000009000-f0a58fa5fad480d99baf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0000907000-ab658a63ebc1bf1cb2e9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0430709000-cf7999924b1fcab0f434	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004r-0390301000-caef9350c0e62a58f541	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002b-1940300000-21213256175bec1a39ec	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0110329000-4c3077089e7c8b0e1233	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-3804391000-91d61ab16f9f3e95c2d6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053j-4980210000-e0ce853dd3b40a299ee4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000009000-5dfb05e6553aa8729621	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000009000-5dfb05e6553aa8729621	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4q-0090909000-7e0e947d313b7e4974cb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000009000-b04629da917188e944f0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000009000-b04629da917188e944f0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0000009000-b04629da917188e944f0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000009000-65bd852687bb227267a1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000009000-65bd852687bb227267a1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0100907000-9ebd50ecc56178ec88c4	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

HMDB0094946

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB066732

KNApSAcK ID

Not Available

Chemspider ID

74849723

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131803124

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-12:0/i-12:0/i-12:0) (BMDB0076341)

Structure for BMDB0076341 (TG(i-12:0/i-12:0/i-12:0))