Milk Composition Database: Showing metabocard for TG(4:0/16:0/17:0) (BMDB0062175)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-06-25 21:56:08 UTC

Update Date

2020-03-13 17:34:20 UTC

MCDB ID

BMDB0062175

Secondary Accession Numbers

BMDB62175

Metabolite Identification

Common Name

TG(4:0/16:0/17:0)

Description

TG(4:0/16:0/17:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₀H₇₆O₆

Average Molecular Weight

653.042

Monoisotopic Molecular Weight

652.564190167

IUPAC Name

(2S)-3-(butanoyloxy)-2-(hexadecanoyloxy)propyl heptadecanoate

Traditional Name

(2S)-3-(butanoyloxy)-2-(hexadecanoyloxy)propyl heptadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H76O6/c1-4-7-9-11-13-15-17-19-21-22-24-26-28-30-33-39(42)45-36-37(35-44-38(41)32-6-3)46-40(43)34-31-29-27-25-23-20-18-16-14-12-10-8-5-2/h37H,4-36H2,1-3H3/t37-/m0/s1

InChI Key

VJWVCPAYJXNGCJ-QNGWXLTQSA-N

Chemical Taxonomy

Classification

Not classified

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	10.09	ALOGPS
logP	14.03	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	39	ChemAxon
Refractivity	190.68 m³·mol⁻¹	ChemAxon
Polarizability	85.47 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	splash10-0udr-3094014000-b80717773c1d0d3c297d	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fe0-4192111000-9de73776e61a46e45a2c	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0h6v-3392350000-c21761579c9732b72005	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0gbi-6091001000-e2104524ec042a430508	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-7091000000-78732879edc7d03749a1	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0670-9080000000-e3ddda4c674fe472a1d9	2019-02-23	View Spectrum

Concentrations

Status	Value		Reference	Details
Detected but not Quantified	Not Applicable		PMID: 11556330	details

External Links

HMDB ID

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Mottram HR, Evershed RP: Elucidation of the composition of bovine milk fat triacylglycerols using high-performance liquid chromatography-atmospheric pressure chemical ionisation mass spectrometry. J Chromatogr A. 2001 Aug 17;926(2):239-53. [PubMed:11556330 ]

Showing metabocard for TG(4:0/16:0/17:0) (BMDB0062175)

Structure for BMDB0062175 (TG(4:0/16:0/17:0))