Milk Composition Database: Showing metabocard for TG(14:0/18:2(9Z,12Z)/22:0)[iso6] (BMDB0063135)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-29 17:17:14 UTC

Update Date

2020-06-04 20:24:52 UTC

MCDB ID

BMDB0063135

Secondary Accession Numbers

BMDB63135

Metabolite Identification

Common Name

TG(14:0/18:2(9Z,12Z)/22:0)[iso6]

Description

TG(14:0/18:2(9Z,12Z)/22:0)[iso6] 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(14:0/18:2(9Z,12Z)/22:0)[iso6] is considered to be a triradylglycerol lipid molecule. TG(14:0/18:2(9Z,12Z)/22:0)[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Myristoyl-2-linoleoyl-3-behenoyl-glycerol	HMDB
1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-docosanoyl-glycerol	HMDB
TAG(14:0/18:2/22:0)	HMDB
TAG(54:2)	HMDB
TG(14:0/18:2/22:0)	HMDB
TG(54:2)	HMDB
Tracylglycerol(14:0/18:2/22:0)	HMDB
Tracylglycerol(54:2)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(14:0/18:2(9Z,12Z)/22:0)	Lipid Annotator

Chemical Formula

C₅₇H₁₀₆O₆

Average Molecular Weight

887.469

Monoisotopic Molecular Weight

886.798941133

IUPAC Name

(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(tetradecanoyloxy)propyl docosanoate

Traditional Name

(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(tetradecanoyloxy)propyl docosanoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h17,20,25,30,54H,4-16,18-19,21-24,26-29,31-53H2,1-3H3/b20-17-,30-25-/t54-/m0/s1

InChI Key

WUUWGORPQFKFQN-VOGNSCLKSA-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

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	10.78	ALOGPS
logP	20.87	ChemAxon
logS	-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	54	ChemAxon
Refractivity	271.13 m³·mol⁻¹	ChemAxon
Polarizability	119.2 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	splash10-0udi-0000000009-70e685ff5f2b2b2a616e	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000009-70e685ff5f2b2b2a616e	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-0000049030-7847d947a9c91bf8071d	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05dr-0096002010-2e202052ef477d1c1e6b	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004r-0097000000-9d5063ef9f591af9b81d	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0570-2094000000-99e8dbe50ce7625d6e78	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000009-e6a1831b611ff124b318	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-e6a1831b611ff124b318	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000000009-e6a1831b611ff124b318	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2020002190-c0a2a424f5633d4a2a99	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-6291001140-c39ad6adf1f1ead2a737	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-2294100100-b6b7e012dceca38b5077	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0055015090-ca72d2fa95dceb5283d5	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ar0-0079001000-68ce05f0d84442cebb18	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-1097000000-dec006a7f17ddae46550	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000090-f5c46038847a5de9a350	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000090-f5c46038847a5de9a350	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dm-0004009040-0fe166ff475f8790cff0	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000009-0f0a8c9c475c5b25cbc2	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000009-0f0a8c9c475c5b25cbc2	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-0010049030-b7e1ddaad35eb74d3a24	2021-09-24	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	77 +/- 1 uM	PMID: 30994344	details
Detected and Quantified	103 +/- 5 uM	PMID: 30994344	details
Detected and Quantified	252 +/- 6 uM	PMID: 30994344	details
Detected and Quantified	4.6 +/- 0.1 uM	PMID: 30994344	details

External Links

HMDB ID

HMDB0042516

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

131753653

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.

Showing metabocard for TG(14:0/18:2(9Z,12Z)/22:0)[iso6] (BMDB0063135)

Structure for BMDB0063135 (TG(14:0/18:2(9Z,12Z)/22:0)[iso6])