Bovine Metabolome Database: Showing metabocard for TG(i-20:0/i-20:0/18:0) (BMDB0067544)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

1.0

Creation Date

2020-03-04 19:21:35 UTC

Update Date

2020-05-21 16:29:22 UTC

BMDB ID

BMDB0067544

Secondary Accession Numbers

BMDB67544

Metabolite Identification

Common Name

TG(i-20:0/i-20:0/18:0)

Description

TG(i-20:0/i-20:0/18:0) 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-20:0/18:0) is made up of one 18-methylnonadecanoyl(R1), one 18-methylnonadecanoyl(R2), and one octadecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Isoeicosanoyl-2-isoeicosanoyl-3-stearoyl-glycerol	HMDB
TG(58:0)	HMDB
Tag(i-20:0/i-20:0/18:0)	HMDB
Tag(58:0)	HMDB
Triacylglycerol(i-20:0/i-20:0/18:0)	HMDB
Triacylglycerol(58:0)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
1-Isoeicosanoyl-2-isoeicosanoyl-3-octadecanoyl-glycerol	HMDB
Tracylglycerol(58:0)	HMDB
Tracylglycerol(i-20:0/i-20:0/18:0)	HMDB
TG(i-20:0/i-20:0/18:0)	SMPDB

Chemical Formula

C₆₁H₁₁₈O₆

Average Molecular Weight

947.609

Monoisotopic Molecular Weight

946.89284152

IUPAC Name

(2R)-1-[(18-methylnonadecanoyl)oxy]-3-(octadecanoyloxy)propan-2-yl 18-methylnonadecanoate

Traditional Name

(2R)-1-[(18-methylnonadecanoyl)oxy]-3-(octadecanoyloxy)propan-2-yl 18-methylnonadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C61H118O6/c1-6-7-8-9-10-11-12-13-14-21-26-31-36-41-46-51-59(62)65-54-58(67-61(64)53-48-43-38-33-28-23-18-16-20-25-30-35-40-45-50-57(4)5)55-66-60(63)52-47-42-37-32-27-22-17-15-19-24-29-34-39-44-49-56(2)3/h56-58H,6-55H2,1-5H3/t58-/m1/s1

InChI Key

IITYMPLZYYNECR-QPUWJJAWSA-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	23.05	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	58	ChemAxon
Refractivity	287.2 m³·mol⁻¹	ChemAxon
Polarizability	130.04 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	splash10-03di-0000000009-693682ab11590c174956	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000009-693682ab11590c174956	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03ds-0000009003-3215c29f0a9950e9cd1c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-02al-0093002001-e9800d3d41d088118833	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02al-0095001000-85ae508e2c756f75138f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03yl-2094000000-65f763174fd4a1c78893	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000009-47d82628f8f8e7854e3e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000009-47d82628f8f8e7854e3e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbc-0004009004-322c88c36099e465972c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-6130004019-34ea2879e0ed1420321f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-059b-9030002031-3903c88aa59f398ccb88	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052e-6697000100-5285880baf8325b4840e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0036006009-9df7c1dd4765ff9e6686	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01p9-0029002000-8f6347a7ced370ed3f08	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06sr-1049002000-afe1010e06966f244e93	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000009-611126a0c737661fe735	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000009-611126a0c737661fe735	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03ds-0010009003-557cbbbccc0eaff51afd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000009-35ef19e34d99a19c9402	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000009-35ef19e34d99a19c9402	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000000009-35ef19e34d99a19c9402	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

HMDB0064163

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB036197

KNApSAcK ID

Not Available

Chemspider ID

59665730

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131771796

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Diacylglycerol O-acyltransferase 1

General function:: Not Available
Specific function:: Catalyzes the terminal and only committed step in triacylglycerol synthesis by using diacylglycerol and fatty acyl CoA as substrates. In contrast to DGAT2 it is not essential for survival. May be involved in VLDL (very low density lipoprotein) assembly. Functions as the major acyl-CoA retinol acyltransferase (ARAT) in the skin, where it acts to maintain retinoid homeostasis and prevent retinoid toxicity leading to skin and hair disorders. In liver, plays a role in esterifying exogenous fatty acids to glycerol.
Gene Name:: DGAT1
Uniprot ID:: Q8MK44
Molecular weight:: 55602.0

Reactions

DG(i-20:0/i-20:0/0:0) + Stearoyl-CoA → TG(i-20:0/i-20:0/18:0) + Coenzyme A	details

Showing metabocard for TG(i-20:0/i-20:0/18:0) (BMDB0067544)

Structure for BMDB0067544 (TG(i-20:0/i-20:0/18:0))

Enzymes

Reactions