Bovine Metabolome Database: Showing metabocard for TG(14:0/16:1(9Z)/14:0) (BMDB0062305)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:27:29 UTC

Update Date

2020-04-22 15:52:01 UTC

BMDB ID

BMDB0062305

Secondary Accession Numbers

BMDB62305

Metabolite Identification

Common Name

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

Description

TG(14:0/16:1(9Z)/14:0), also known as triacylglycerol or triglyceride, 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. TG(14:0/16:1(9Z)/14:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(14:0/16:1/14:0)	HMDB
1-Myristoyl-2-palmitoleoyl-3-myristoyl-glycerol	HMDB
Tracylglycerol(44:1)	HMDB
TG(44:1)	HMDB
TAG(14:0/16:1/14:0)	HMDB
TAG(44:1)	HMDB
1-Tetradecanoyl-2-(9Z-hexadecenoyl)-3-tetradecanoyl-glycerol	HMDB
Tracylglycerol(14:0/16:1/14:0)	HMDB
TG(14:0/16:1(9Z)/14:0)	Lipid Annotator

Chemical Formula

C₄₇H₈₈O₆

Average Molecular Weight

749.198

Monoisotopic Molecular Weight

748.658090548

IUPAC Name

1,3-bis(tetradecanoyloxy)propan-2-yl (9Z)-hexadec-9-enoate

Traditional Name

1,3-bis(tetradecanoyloxy)propan-2-yl (9Z)-hexadec-9-enoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C47H88O6/c1-4-7-10-13-16-19-22-23-26-29-32-35-38-41-47(50)53-44(42-51-45(48)39-36-33-30-27-24-20-17-14-11-8-5-2)43-52-46(49)40-37-34-31-28-25-21-18-15-12-9-6-3/h19,22,44H,4-18,20-21,23-43H2,1-3H3/b22-19-

InChI Key

JJUUQTPTIFXQFZ-QOCHGBHMSA-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

Detected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Adiposome
Cell membrane
Membrane

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	16.78	Extrapolated

Predicted Properties

Property	Value	Source
logP	10.43	ALOGPS
logP	16.78	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	45	ChemAxon
Refractivity	224 m³·mol⁻¹	ChemAxon
Polarizability	98.93 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	splash10-014i-0000000900-f9c6088ff7eabe967b1e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000900-f9c6088ff7eabe967b1e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006t-0000990700-f12e9e2d98e280697424	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000900-59ebce5530ff22d92ec4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000900-59ebce5530ff22d92ec4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006t-0030990700-1f435277d93b3ac3a963	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000900-6224a1035940e0c33a11	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000900-6224a1035940e0c33a11	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0000000900-6224a1035940e0c33a11	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0070160900-06ab76b3f32cec00841a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00pi-0090010000-6796ee71aee9de48e32a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0190010000-3ab25ef5597f165706c5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-3040125900-6d214456ca951b975c99	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-7150129200-c6f9e84c599320b24754	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-07vr-2191013000-308d2a9d81f4f419e5d8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000900-9f8efe8ae7b3a26e98bf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000900-9f8efe8ae7b3a26e98bf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-14n0-0040090400-927325dd240627283070	View in MoNA

Biological Properties

Cellular Locations

Adiposome
Cell membrane
Membrane

Biospecimen Locations

Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 28965405	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0042301

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

131753443

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Tang C, Zhang K, Zhan T, Zhao Q, Zhang J: Metabolic Characterization of Dairy Cows Treated with Gossypol by Blood Biochemistry and Body Fluid Untargeted Metabolome Analyses. J Agric Food Chem. 2017 Oct 25;65(42):9369-9378. doi: 10.1021/acs.jafc.7b03544. Epub 2017 Oct 17. [PubMed:28965405 ]

Showing metabocard for TG(14:0/16:1(9Z)/14:0) (BMDB0062305)

Structure for BMDB0062305 (TG(14:0/16:1(9Z)/14:0))