Bovine Metabolome Database: Showing metabocard for TG(i-20:0/i-13:0/21:0) (BMDB0067651)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-04 19:23:30 UTC

Update Date

2020-04-22 16:19:32 UTC

BMDB ID

BMDB0067651

Secondary Accession Numbers

BMDB67651

Metabolite Identification

Common Name

TG(i-20:0/i-13:0/21:0)

Description

TG(i-20:0/i-13:0/21:0) 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-20:0/i-13:0/21:0) is made up of one 18-methylnonadecanoyl(R1), one 11-methyldodecanoyl(R2), and one heneicosanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Isoeicosanoyl-2-isotridecanoyl-3-heneicosyloyl-glycerol	HMDB
TG(54:0)	HMDB
Tag(i-20:0/i-13:0/21:0)	HMDB
Tag(54:0)	HMDB
Triacylglycerol(i-20:0/i-13:0/21:0)	HMDB
Triacylglycerol(54:0)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
Tracylglycerol(i-20:0/i-13:0/21:0)	HMDB
Tracylglycerol(54:0)	HMDB
TG(i-20:0/i-13:0/21:0)	SMPDB

Chemical Formula

C₅₇H₁₁₀O₆

Average Molecular Weight

891.501

Monoisotopic Molecular Weight

890.830241262

IUPAC Name

(2R)-2-[(11-methyldodecanoyl)oxy]-3-[(18-methylnonadecanoyl)oxy]propyl henicosanoate

Traditional Name

(2R)-2-[(11-methyldodecanoyl)oxy]-3-[(18-methylnonadecanoyl)oxy]propyl henicosanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C57H110O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-32-37-42-47-55(58)61-50-54(63-57(60)49-44-39-34-29-31-36-41-46-53(4)5)51-62-56(59)48-43-38-33-28-25-22-19-18-20-23-26-30-35-40-45-52(2)3/h52-54H,6-51H2,1-5H3/t54-/m1/s1

InChI Key

AFBPXPALQYCKTD-AXAMJWTMSA-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	10.46	ALOGPS
logP	21.28	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	54	ChemAxon
Refractivity	268.79 m³·mol⁻¹	ChemAxon
Polarizability	121.75 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-0000000009-2e72f9bb2fcaaf828b27	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-2e72f9bb2fcaaf828b27	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00or-0000094030-935445dae6d7dc3ac916	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-08i3-0049001010-a99c7963f093dbcae0b6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fr-0039000000-3342bb44309eefdabfd2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08i0-3269000000-59566adde612c6142ae0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000090-79fc8ab666c6e84b1368	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000090-79fc8ab666c6e84b1368	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01jk-0009099090-31a1f1c4925fa6d00fbe	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-6511022090-3de8c2e8e4b71696ad8e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9700011230-815ea0d04581a0e10d01	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052b-5936000100-b88b9319ac1808612ffa	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000009-b360d413a092fefef62e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000009-b360d413a092fefef62e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0000000009-b360d413a092fefef62e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000009-1ad7310063865c7c08ae	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-1ad7310063865c7c08ae	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00or-0000094030-8481ffe11b9403b642c7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01p9-0026032090-bbf123ef1b02d6f8a037	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03g3-0169020000-16983d9dd54e5ac4a51d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03fr-1149010000-3028941606dba9d75ca6	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

HMDB0064270

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB036302

KNApSAcK ID

Not Available

Chemspider ID

59665836

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131771901

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-13:0/21:0) (BMDB0067651)

Structure for BMDB0067651 (TG(i-20:0/i-13:0/21:0))