Milk Composition Database: Showing metabocard for TG(15:0/24:1(15Z)/22:1(13Z)) (BMDB0062399)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:35:37 UTC

Update Date

2020-04-22 15:52:22 UTC

MCDB ID

BMDB0062399

Secondary Accession Numbers

BMDB62399

Metabolite Identification

Common Name

TG(15:0/24:1(15Z)/22:1(13Z))

Description

TG(15:0/24:1(15Z)/22:1(13Z)), also known as tag(15:0/24:1/22:1) or tag(61:2), 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(15:0/24:1(15Z)/22:1(13Z)) 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-(15Z-tetracosanoyl)-3-(13Z-docosenoyl)-glycerol	HMDB
1-Pentadecanoyl-2-nervonoyl-3-erucoyl-glycerol	HMDB
TAG(15:0/24:1/22:1)	HMDB
TAG(61:2)	HMDB
TG(15:0/24:1/22:1)	HMDB
TG(61:2)	HMDB
Tracylglycerol(15:0/24:1/22:1)	HMDB
Tracylglycerol(61:2)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(15:0/24:1(15Z)/22:1(13Z))	Lipid Annotator

Chemical Formula

C₆₄H₁₂₀O₆

Average Molecular Weight

985.658

Monoisotopic Molecular Weight

984.908491584

IUPAC Name

(2S)-1-[(13Z)-docos-13-enoyloxy]-3-(pentadecanoyloxy)propan-2-yl (15Z)-tetracos-15-enoate

Traditional Name

(2S)-1-[(13Z)-docos-13-enoyloxy]-3-(pentadecanoyloxy)propan-2-yl (15Z)-tetracos-15-enoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C64H120O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-36-38-40-43-46-49-52-55-58-64(67)70-61(59-68-62(65)56-53-50-47-44-41-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-37-35-33-30-28-26-23-20-17-14-11-8-5-2/h25-28,61H,4-24,29-60H2,1-3H3/b27-25-,28-26-/t61-/m0/s1

InChI Key

XEMYZECDKVPSLH-IRVPXVQWSA-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	23.98	Extrapolated

Predicted Properties

Property	Value	Source
logP	10.74	ALOGPS
logP	23.98	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	61	ChemAxon
Refractivity	303.34 m³·mol⁻¹	ChemAxon
Polarizability	133.81 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-9000000000-9961ea80c44ce401d22e	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-9000000000-9961ea80c44ce401d22e	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014z-0000009403-e73bb6515ae372d2a225	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014u-0069002001-d16f434852023151592c	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ko-0089001000-8e5263f3c5e3dc17f6c8	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ko-3059000000-b37a22584c9e105b6fe3	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-82ab0b21dcfd5dcf4b70	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-82ab0b21dcfd5dcf4b70	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-82ab0b21dcfd5dcf4b70	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00lr-0046105209-304b0e89e893147d11ed	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0049001000-e6367daf65481a764d33	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-1049000000-0653a6355fb490c39481	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00ks-4014004119-3536dd98c7ba5b805d96	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052e-9106000123-32b4387bd72e410bd818	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-054p-4539101120-18f290d35b6e4ae6fbb9	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000009-07b8c65b59ae6c8419ee	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000009-07b8c65b59ae6c8419ee	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006w-0009009909-3e0858678f548b2df2a7	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-9000000000-34a11a21d4344447cf12	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-9000000000-34a11a21d4344447cf12	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kn-0001009403-00287292c7bf7aca0081	2021-09-25	View Spectrum

Concentrations

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

External Links

HMDB ID

HMDB0043378

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

131754500

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(15:0/24:1(15Z)/22:1(13Z)) (BMDB0062399)

Structure for BMDB0062399 (TG(15:0/24:1(15Z)/22:1(13Z)))