Bovine Metabolome Database: Showing metabocard for TG(14:0/15:0/16:1(9Z)) (BMDB0097071)

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

Record Information

Version

1.0

Creation Date

2020-03-25 16:36:46 UTC

Update Date

2020-05-21 16:27:19 UTC

BMDB ID

BMDB0097071

Secondary Accession Numbers

None

Metabolite Identification

Common Name

TG(14:0/15:0/16:1(9Z))

Description

TG(14:0/15:0/16:1(9Z)) 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(14:0/15:0/16:1(9Z)) is made up of one tetradecanoyl(R1), one pentadecanoyl(R2), and one 9Z-hexadecenoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
TG(45:1)	HMDB
Triacylglycerol	HMDB
Tracylglycerol(45:1)	HMDB
Tracylglycerol(14:0/15:0/16:1)	HMDB
TAG(14:0/15:0/16:1)	HMDB
TAG(45:1)	HMDB
Triglyceride	HMDB
TG(14:0/15:0/16:1)	HMDB
1-Tetradecanoyl-2-pentadecanoyl-3-(9Z-hexadecenoyl)-glycerol	HMDB
1-Myristoyl-2-pentadecanoyl-3-palmitoleoyl-glycerol	HMDB
TG(14:0/15:0/16:1(9Z))	Lipid Annotator

Chemical Formula

C₄₈H₉₀O₆

Average Molecular Weight

763.242

Monoisotopic Molecular Weight

762.673740618

IUPAC Name

(2S)-2-(pentadecanoyloxy)-3-(tetradecanoyloxy)propyl (9Z)-hexadec-9-enoate

Traditional Name

(2S)-2-(pentadecanoyloxy)-3-(tetradecanoyloxy)propyl (9Z)-hexadec-9-enoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C48H90O6/c1-4-7-10-13-16-19-22-24-27-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-25-21-18-15-12-9-6-3)54-48(51)42-39-36-33-30-26-23-20-17-14-11-8-5-2/h19,22,45H,4-18,20-21,23-44H2,1-3H3/b22-19-/t45-/m0/s1

InChI Key

WPZBPGLDPHSUSA-ZOATTWBSSA-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

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Adiposome
Cell membrane
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	10.49	ALOGPS
logP	17.23	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	46	ChemAxon
Refractivity	228.6 m³·mol⁻¹	ChemAxon
Polarizability	100.88 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	splash10-001i-0000000900-905988f3def33dc24bd7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000900-905988f3def33dc24bd7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0c79-0000090200-7069ca9fe5b2ddb3309e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0kbu-0090010100-39b028790197d58c7baf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zi9-0090000000-57b8335cb72f431814fb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pdl-2190000000-30dc1000365474055a62	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000900-52d989ae18b62de585a7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000900-52d989ae18b62de585a7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0000000900-52d989ae18b62de585a7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fr-3340042900-53deb5cf34c6542e620c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-9240115300-9eb1098d9b3f0047377d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00bc-4290001000-ec8e4aefb52d41939d78	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090050600-e5208a5ee4f0234c4522	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090010000-bbbea7f97ccc715fa541	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-1029-0190000000-57de4d70b62dd7f99750	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000900-da45b8113907c5f75b01	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000900-da45b8113907c5f75b01	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-04mo-0040090400-0c7301964ec0b2570757	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000900-72584552b0396d2d8ca6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000900-72584552b0396d2d8ca6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06y9-0010090200-871b5b1a64d173377a87	View in MoNA

Biological Properties

Cellular Locations

Adiposome
Cell membrane
Membrane

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0042099

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

131753245

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(14:0/15:0/0:0) + Palmitoleyl CoA → TG(14:0/15:0/16:1(9Z)) + Coenzyme A	details

Showing metabocard for TG(14:0/15:0/16:1(9Z)) (BMDB0097071)

Structure for BMDB0097071 (TG(14:0/15:0/16:1(9Z)))

Enzymes

Reactions