Milk Composition Database: Showing metabocard for TG(15:0/24:0/18:4(6Z,9Z,12Z,15Z)) (BMDB0062357)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:32:03 UTC

Update Date

2020-04-22 15:52:14 UTC

MCDB ID

BMDB0062357

Secondary Accession Numbers

BMDB62357

Metabolite Identification

Common Name

TG(15:0/24:0/18:4(6Z,9Z,12Z,15Z))

Description

TG(15:0/24:0/18:4(6Z,9Z,12Z,15Z)), also known as tag(15:0/24:0/18:4) or tag(57:4), 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(15:0/24:0/18:4(6Z,9Z,12Z,15Z)) 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
1-Pentadecanoyl-2-lignoceroyl-3-stearidonoyl-glycerol	HMDB
1-Pentadecanoyl-2-tetracosanoyl-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-glycerol	HMDB
TAG(15:0/24:0/18:4)	HMDB
TAG(57:4)	HMDB
TG(15:0/24:0/18:4)	HMDB
TG(57:4)	HMDB
Tracylglycerol(15:0/24:0/18:4)	HMDB
Tracylglycerol(57:4)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(15:0/24:0/18:4(6Z,9Z,12Z,15Z))	Lipid Annotator

Chemical Formula

C₆₀H₁₀₈O₆

Average Molecular Weight

925.518

Monoisotopic Molecular Weight

924.814591198

IUPAC Name

(2S)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-(pentadecanoyloxy)propan-2-yl tetracosanoate

Traditional Name

(2S)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-(pentadecanoyloxy)propan-2-yl tetracosanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C60H108O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-34-36-39-42-45-48-51-54-60(63)66-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-33-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,33,38,41,57H,4-7,9-10,12-16,18-19,21-25,27-32,34-37,39-40,42-56H2,1-3H3/b11-8-,20-17-,33-26-,41-38-/t57-/m0/s1

InChI Key

IRHTVXNQOMZIJV-UAQSPOJJSA-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

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	21.48	Extrapolated

Predicted Properties

Property	Value	Source
logP	10.91	ALOGPS
logP	21.48	ChemAxon
logS	-8.2	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	55	ChemAxon
Refractivity	287.17 m³·mol⁻¹	ChemAxon
Polarizability	123.22 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000009-1da4eef8baf3f0db704f	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000009-1da4eef8baf3f0db704f	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a8b-0000049003-452264438b0c1bd743d3	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05i3-0091010001-408a715cf4ee87e999ed	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05dl-0091000000-749d61e6f6f2315f9004	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054o-2093000000-94bc507afffdd3763d2c	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000009-f64ee0bc1b8e41506876	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000009-f64ee0bc1b8e41506876	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000000009-f64ee0bc1b8e41506876	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000009-e44212892014ed34493a	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000009-e44212892014ed34493a	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01qi-0090099009-222a9b14a5a29a837174	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-3115023059-86da31eb5e28ba019775	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zfr-6009000071-6f44bb1a64e37a944bad	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uyi-3689000030-6285f859a1f0ab827c32	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000009-86eb9ae4261082c5c659	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000009-86eb9ae4261082c5c659	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a7j-0010049003-7e7bc028f5330a392640	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0093337007-b5be8c3d2fb7cbbeac66	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kg-0049000000-b793afc2ff27a4d7b692	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05ox-2096000000-2c0a754b19895c598225	2021-09-24	View Spectrum

Concentrations

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

External Links

HMDB ID

HMDB0043157

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

131754285

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(15:0/24:0/18:4(6Z,9Z,12Z,15Z)) (BMDB0062357)

Structure for BMDB0062357 (TG(15:0/24:0/18:4(6Z,9Z,12Z,15Z)))