TG(10:0/10:0/16:0) (YMDB15593)

Identification

YMDB ID

YMDB15593

Name

TG(10:0/10:0/16:0)

Species

Saccharomyces cerevisiae

Strain

Brewer's yeast

Description

TG(10:0/10:0/16:0) 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(10:0/10:0/16:0) is made up of one decanoyl(R1), one decanoyl(R2), and one hexadecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

1-animal fats-2-animal fats-3-hexadecanoyl-glycerol
Triacylglycerol
Tracylglycerol(36:0)
TAG(10:0/10:0/16:0)
Triglyceride
TG(36:0)
Tracylglycerol(10:0/10:0/16:0)
TAG(36:0)
TG(10:0/10:0/16:0)
1-decanoic acid-2-decanoic acid-3-palmitoyl-glycerol

CAS number

Not Available

Weight

Average: 639.015
Monoisotopic: 638.548540103

InChI Key

HZURJEUKAAVJQN-BHVANESWSA-N

InChI

InChI=1S/C39H74O6/c1-4-7-10-13-16-17-18-19-20-21-24-26-29-32-38(41)44-35-36(45-39(42)33-30-27-23-15-12-9-6-3)34-43-37(40)31-28-25-22-14-11-8-5-2/h36H,4-35H2,1-3H3/t36-/m0/s1

IUPAC Name

(2S)-2,3-bis(decanoyloxy)propyl hexadecanoate

Traditional IUPAC Name

(2S)-2,3-bis(decanoyloxy)propyl hexadecanoate

Chemical Formula

C₃₉H₇₄O₆

SMILES

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

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

Physical Properties

State

Solid

Charge

Melting point

Not Available

Experimental Properties

Property	Value	Reference
Water Solubility	Not Available	PhysProp
LogP	Not Available	PhysProp

Predicted Properties

Property	Value	Source
Water Solubility	1.3e-05 g/L	ALOGPS
logP	9.76	ALOGPS
logP	13.59	ChemAxon
logS	-7.7	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	38	ChemAxon
Refractivity	186.08 m³·mol⁻¹	ChemAxon
Polarizability	83.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations

Cytoplasm

Organoleptic Properties

Not Available

SMPDB Pathways

Triacylglycerol metabolism TG(10:0/10:0/16:0)

PW007579

KEGG Pathways

Not Available

SMPDB Reactions

long-chain fatty acyl-CoA + DG(10:0/16:0/0:0) → Coenzyme A + TG(10:0/10:0/16:0)

TG(10:0/10:0/16:0) + water → hydron + Fatty Acid + DG(10:0/16:0/0:0)

KEGG Reactions

Not Available

Concentrations

Intracellular Concentrations

Not Available

Extracellular Concentrations

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000009000-f0a58fa5fad480d99baf	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000009000-f0a58fa5fad480d99baf	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0169-0009907000-d8915d60095abef469e0	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0441509000-fce40d4c52b95cf45608	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052b-0971201000-c8fe7a84835aa50bd049	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fs-0940100000-e9ec4dcaf6e0fd603ed4	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000009000-b04629da917188e944f0	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000009000-b04629da917188e944f0	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0000009000-b04629da917188e944f0	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1200209000-554104302942f857fac7	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0avs-7821595000-081dd8b2e3c0e9681088	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-5591010000-bc4e587f35262dd192e1	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000009000-65bd852687bb227267a1	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000009000-65bd852687bb227267a1	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0169-0119907000-69e53ffbda553de66c8f	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000009000-5dfb05e6553aa8729621	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000009000-5dfb05e6553aa8729621	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03r2-0090909000-a2dd844c735be2859559	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer

References

References:

Rattray JB, Schibeci A, Kidby DK. (1975). "Lipids of yeasts." Bacteriol Rev. 1975 Sep;39(3):197-231.240350

Synthesis Reference:

Not Available

External Links:

Resource	Link
CHEBI ID	Not Available
HMDB ID	HMDB0071608
Pubchem Compound ID	131778412
Kegg ID	Not Available
ChemSpider ID	Not Available
FOODB ID	FDB043609
Wikipedia ID	Not Available
BioCyc ID	Not Available

Enzymes

Protein Details

1. Diacylglycerol O-acyltransferase 1

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Catalyzes the terminal and only committed step in triacylglycerol synthesis by using diacylglycerol and fatty acyl CoA as substrates. Required for storage lipid synthesis. May be involved in lipid particle synthesis from the endoplasmic reticulum and ergosterol biosynthesis
Gene Name:: DGA1
Uniprot ID:: Q08650
Molecular weight:: 47710.89844

Reactions

Acyl-CoA + 1,2-diacylglycerol → CoA + triacylglycerol.

Protein Details

2. Sterol esterase TGL1

General function:: Involved in lipid metabolic process
Specific function:: Mediates the hydrolysis of steryl esters. Required for mobilization of steryl ester, thereby playing a central role in lipid metabolism. May have weak lipase activity toward triglycerides upon some conditions, however, the relevance of such activity is unclear in vivo
Gene Name:: TGL1
Uniprot ID:: P34163
Molecular weight:: 62978.39844

Reactions

A steryl ester + H(2)O → a sterol + a fatty acid.

Protein Details

3. Lipase 2

General function:: Involved in hydrolase activity, acting on ester bonds
Specific function:: Lipolytic activity towards triacylglycerols and diacylglycerols with short-chain fatty acids
Gene Name:: TGL2
Uniprot ID:: P54857
Molecular weight:: 37499.89844

Reactions

Triacylglycerol + H(2)O → diacylglycerol + a carboxylate.

Protein Details

4. Lipase 3

General function:: Involved in metabolic process
Specific function:: Releases specific fatty acids from neutral lipid triacylglycerols (TAG) thereby supplying fatty acids to a general acylation process
Gene Name:: TGL3
Uniprot ID:: P40308
Molecular weight:: 73611.79688

Reactions

Triacylglycerol + H(2)O → diacylglycerol + a carboxylate.

Protein Details

5. Lipase 5

General function:: Involved in metabolic process
Specific function:: Releases specific fatty acids from neutral lipid triacylglycerols (TAG) thereby supplying fatty acids to a general acylation process. May have a specific role in sporulation
Gene Name:: TGL5
Uniprot ID:: Q12043
Molecular weight:: 84715.10156

Reactions

Triacylglycerol + H(2)O → diacylglycerol + a carboxylate.

Protein Details

6. Lipase 4

General function:: Involved in metabolic process
Specific function:: Releases specific fatty acids from neutral lipid triacylglycerols (TAG) thereby supplying fatty acids to a general acylation process. May have a specific role in sporulation
Gene Name:: TGL4
Uniprot ID:: P36165
Molecular weight:: 102716.0

Reactions

Triacylglycerol + H(2)O → diacylglycerol + a carboxylate.

Structure for #<Compound:0xb0846434>

Enzymes

Reactions

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