Bovine Metabolome Database: Showing metabocard for TG(i-22:0/17:0/17:0) (BMDB0071513)

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 22:31:08 UTC

Update Date

2020-05-21 16:29:25 UTC

BMDB ID

BMDB0071513

Secondary Accession Numbers

BMDB71513

Metabolite Identification

Common Name

TG(i-22:0/17:0/17:0)

Description

TG(i-22:0/17:0/17:0) 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-22:0/17:0/17:0) is made up of one 20-methylheneicosanoyl(R1), one heptadecanoyl(R2), and one heptadecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-isodocosanoyl-2-margaroyl-3-margaroyl-glycerol	SMPDB, HMDB
TG(i-22:0/17:0/17:0)	SMPDB
TG(56:0)	SMPDB, HMDB
Tag(i-22:0/17:0/17:0)	SMPDB, HMDB
Tag(56:0)	SMPDB, HMDB
Triacylglycerol(i-22:0/17:0/17:0)	SMPDB, HMDB
Triacylglycerol(56:0)	SMPDB, HMDB
Triacylglycerol	SMPDB, HMDB
Triglyceride	SMPDB, HMDB
Tracylglycerol(56:0)	Lipid Annotator, HMDB
1-isodocosanoyl-2-heptadecanoyl-3-heptadecanoyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(i-22:0/17:0/17:0)	Lipid Annotator, HMDB

Chemical Formula

C₅₉H₁₁₄O₆

Average Molecular Weight

919.555

Monoisotopic Molecular Weight

918.861541391

IUPAC Name

(2R)-2,3-bis(heptadecanoyloxy)propyl 20-methylhenicosanoate

Traditional Name

(2R)-2,3-bis(heptadecanoyloxy)propyl 20-methylhenicosanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C59H114O6/c1-5-7-9-11-13-15-17-19-26-30-34-38-42-46-50-57(60)63-53-56(65-59(62)52-48-44-40-36-32-27-20-18-16-14-12-10-8-6-2)54-64-58(61)51-47-43-39-35-31-28-24-22-21-23-25-29-33-37-41-45-49-55(3)4/h55-56H,5-54H2,1-4H3/t56-/m1/s1

InChI Key

GKEJKMKLIMDTAP-LXXIDKMWSA-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	10.57	ALOGPS
logP	22.32	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	57	ChemAxon
Refractivity	278.05 m³·mol⁻¹	ChemAxon
Polarizability	126.14 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	splash10-000i-0000000009-c7def20008fec39c2a2b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000009-c7def20008fec39c2a2b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ot-0000099007-cf053d5522970b741249	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0098003002-6fb3b49babe8fb85ed46	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-0089001000-454e6290ae019b384154	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-2096000000-44eed6e081ab8a5da3b3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000009-d5436771aefd9ce48bb2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000009-d5436771aefd9ce48bb2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ot-0011099007-a10a5d30522506803ef8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000009-8b6e3ec12cecf7aa7feb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000009-8b6e3ec12cecf7aa7feb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ui2-0009009009-1821e2a8fafc3182da2a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-5120013119-b3cc47a1f1a2d3583979	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pi1-9230002221-91c4d86a13b2e3f0dc59	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pbc-8679000200-9a4885e8ec15ab501f1b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0054015009-c2d8d3ff3f13d5f250f2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0096002000-73950a378735bc0d064e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014j-1094002000-ffd1325c24cbae411927	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000009-6318c3c954b2878c323d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000009-6318c3c954b2878c323d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0000000009-6318c3c954b2878c323d	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

HMDB0068136

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB040145

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131775500

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-22:0/17:0/0:0) + Heptadecanoyl CoA → TG(i-22:0/17:0/17:0) + Coenzyme A	details

Showing metabocard for TG(i-22:0/17:0/17:0) (BMDB0071513)

Structure for BMDB0071513 (TG(i-22:0/17:0/17:0))

Enzymes

Reactions