Milk Composition Database: Showing metabocard for TG(24:1(15Z)/15:0/18:2(9Z,12Z)) (BMDB0062523)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:46:10 UTC

Update Date

2020-04-22 15:52:47 UTC

MCDB ID

BMDB0062523

Secondary Accession Numbers

BMDB62523

Metabolite Identification

Common Name

TG(24:1(15Z)/15:0/18:2(9Z,12Z))

Description

TG(24:1(15Z)/15:0/18:2(9Z,12Z)), also known as tag(24:1/15:0/18:2) 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(24:1(15Z)/15:0/18:2(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-(15Z-Tetracosanoyl)-2-pentadecanoyl-3-(9Z,12Z-octadecadienoyl)-glycerol	HMDB
1-Nervonoyl-2-pentadecanoyl-3-linoleoyl-glycerol	HMDB
TAG(24:1/15:0/18:2)	HMDB
TAG(57:3)	HMDB
TG(24:1/15:0/18:2)	HMDB
TG(57:3)	HMDB
Tracylglycerol(24:1/15:0/18:2)	HMDB
Tracylglycerol(57:3)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(24:1(15Z)/15:0/18:2(9Z,12Z))	Lipid Annotator

Chemical Formula

C₆₀H₁₁₀O₆

Average Molecular Weight

927.534

Monoisotopic Molecular Weight

926.830241262

IUPAC Name

(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoate

Traditional Name

(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C60H110O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-34-36-39-41-44-47-50-53-59(62)65-56-57(66-60(63)54-51-48-45-42-37-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-38-35-33-26-23-20-17-14-11-8-5-2/h17,20,25-27,33,57H,4-16,18-19,21-24,28-32,34-56H2,1-3H3/b20-17-,27-25-,33-26-/t57-/m1/s1

InChI Key

JJKFGVCMRIJWBI-ZMHWGGBRSA-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	22.28	Extrapolated

Predicted Properties

Property	Value	Source
logP	10.82	ALOGPS
logP	21.84	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	56	ChemAxon
Refractivity	286.05 m³·mol⁻¹	ChemAxon
Polarizability	123.83 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	splash10-0006-0000000009-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	splash10-03gb-0000049003-0d403cdb0fdaa736c06a	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-02dj-0096001001-122863e7441240a2e000	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02dj-0097000000-9834b42a01c625d4e853	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02kc-3095000000-710ca2d6648236cd01bd	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0084125109-26335edc2c6add00ec7e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0095200000-29bbdf541b18898e63ea	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-3098000000-87eb990f6dac7f891851	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000009-499958d627be3f47b75c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000009-499958d627be3f47b75c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03g2-0010049003-99db9147a39bc960e6c9	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-6651034419-f95328c8bd481ffeca28	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05bb-9350111412-296607ef1fc83f575311	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-3392100400-bf1f2bde6cc3bf651556	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000009-25ce470103f7b6b5774e	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000009-25ce470103f7b6b5774e	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-016o-0090099009-b56069f09e9afbfd72ec	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000009-b87e5e35509ff93b441d	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000009-b87e5e35509ff93b441d	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000000009-b87e5e35509ff93b441d	2021-09-25	View Spectrum

Concentrations

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

External Links

HMDB ID

HMDB0051934

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

131762626

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(24:1(15Z)/15:0/18:2(9Z,12Z)) (BMDB0062523)

Structure for BMDB0062523 (TG(24:1(15Z)/15:0/18:2(9Z,12Z)))