Milk Composition Database: Showing metabocard for TG(15:0/15:0/14:1(9Z)) (BMDB0062326)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:29:15 UTC

Update Date

2020-04-22 15:52:07 UTC

MCDB ID

BMDB0062326

Secondary Accession Numbers

BMDB62326

Metabolite Identification

Common Name

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

Description

TG(15:0/15:0/14:1(9Z)), also known as tag(44:1) or tracylglycerol(44:1), 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. Thus, TG(15:0/15:0/14:1(9Z)) is considered to be a triradylglycerol lipid molecule. TG(15:0/15:0/14:1(9Z)) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Pentadecanoyl-2-pentadecanoyl-3-(9Z-tetradecenoyl)-glycerol	HMDB
1-Pentadecanoyl-2-pentadecanoyl-3-myristoleoyl-glycerol	HMDB
TAG(15:0/15:0/14:1)	HMDB
TAG(44:1)	HMDB
TG(15:0/15:0/14:1)	HMDB
TG(44:1)	HMDB
Tracylglycerol(15:0/15:0/14:1)	HMDB
Tracylglycerol(44:1)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(15:0/15:0/14:1(9Z))	Lipid Annotator

Chemical Formula

C₄₇H₈₈O₆

Average Molecular Weight

749.215

Monoisotopic Molecular Weight

748.658090554

IUPAC Name

(2S)-1-(pentadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl pentadecanoate

Traditional Name

(2S)-1-(pentadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl pentadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C47H88O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)53-47(50)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h15,18,44H,4-14,16-17,19-43H2,1-3H3/b18-15-/t44-/m1/s1

InChI Key

JLZYFORTRUGDQW-YVCFFHMXSA-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

Triacylglycerols (LMGL03012842 )

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	99.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000900-f9c6088ff7eabe967b1e	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000900-f9c6088ff7eabe967b1e	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ai1-0000090300-546d82cfc7f5f324e1c5	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000900-6224a1035940e0c33a11	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000900-6224a1035940e0c33a11	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0000000900-6224a1035940e0c33a11	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000900-9f8efe8ae7b3a26e98bf	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000900-9f8efe8ae7b3a26e98bf	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0dji-0090090900-84d94bb767044b173392	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-6010054900-4c8f0cdf7075f830e75d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0adi-9120016100-9a689fe7f329bfcd3e37	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056r-5290032000-509de05286d83f5b6822	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090060700-a4decd758e24d8b9967a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090010000-ace8f05cd1c6bf5f08ef	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0693-0090010000-72d00e65c13fc93b4c40	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000900-59ebce5530ff22d92ec4	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000900-59ebce5530ff22d92ec4	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aba-0010090300-7af4d191313496c1825f	2021-09-24	View Spectrum

Concentrations

Status	Value		Reference	Details
Detected but not Quantified	Not Applicable		PMID: 28965405	details

External Links

HMDB ID

HMDB0042995

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

56936636

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(15:0/15:0/14:1(9Z)) (BMDB0062326)

Structure for BMDB0062326 (TG(15:0/15:0/14:1(9Z)))