Milk Composition Database: Showing metabocard for TG(15:0/24:0/18:3(6Z,9Z,12Z)) (BMDB0062352)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:31:37 UTC

Update Date

2020-04-22 15:52:13 UTC

MCDB ID

BMDB0062352

Secondary Accession Numbers

BMDB62352

Metabolite Identification

Common Name

TG(15:0/24:0/18:3(6Z,9Z,12Z))

Description

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

Chemical Formula

C₆₀H₁₁₀O₆

Average Molecular Weight

927.534

Monoisotopic Molecular Weight

926.830241262

IUPAC Name

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

Traditional Name

(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-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/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C60H110O6/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/h17,20,26,33,38,41,57H,4-16,18-19,21-25,27-32,34-37,39-40,42-56H2,1-3H3/b20-17-,33-26-,41-38-/t57-/m0/s1

InChI Key

FOPOUQXJSFCKNT-FEFACAKXSA-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	21.84	Extrapolated

Predicted Properties

Property	Value	Source
logP	10.87	ALOGPS
logP	21.84	ChemAxon
logS	-8.1	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	56	ChemAxon
Refractivity	286.05 m³·mol⁻¹	ChemAxon
Polarizability	124.22 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-c80e1b1d5299399421e6	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000009-c80e1b1d5299399421e6	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a7b-0000049003-b1677da852d229414435	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-056u-0091010001-81a23c41f41ef19e3591	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05dl-0091000000-ac0639d7232506e4a32c	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054o-2093000000-d00a288cb373920fa83d	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000009-25ce470103f7b6b5774e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000009-25ce470103f7b6b5774e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03fo-0090099009-eeef1f791d775cbd75ad	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0093237007-c79869fccbafd7a2f178	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kg-0049001000-7d7dea8c7f3c3f7865a5	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05ox-2097000000-896338f96befe0c571d7	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000009-499958d627be3f47b75c	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000009-499958d627be3f47b75c	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a7b-0010049003-21fa190de0e2ca72b650	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000009-b87e5e35509ff93b441d	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000009-b87e5e35509ff93b441d	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000000009-b87e5e35509ff93b441d	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fb9-4105023159-6e3765733157e5a12b0f	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zfr-9007000051-f0b6a2beb8c287d182bd	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-6859110020-101c6720d211177db5db	2021-09-25	View Spectrum

Concentrations

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

External Links

HMDB ID

HMDB0043149

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

131754277

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(15:0/24:0/18:3(6Z,9Z,12Z)) (BMDB0062352)

Structure for BMDB0062352 (TG(15:0/24:0/18:3(6Z,9Z,12Z)))