Milk Composition Database: Showing metabocard for TG(24:0/15:0/18:2(9Z,12Z)) (BMDB0062478)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:42:21 UTC

Update Date

2020-04-22 15:52:37 UTC

MCDB ID

BMDB0062478

Secondary Accession Numbers

BMDB62478

Metabolite Identification

Common Name

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

Description

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

Chemical Formula

C₆₀H₁₁₂O₆

Average Molecular Weight

929.55

Monoisotopic Molecular Weight

928.845891326

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C60H112O6/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/h17,20,26,33,57H,4-16,18-19,21-25,27-32,34-56H2,1-3H3/b20-17-,33-26-/t57-/m1/s1

InChI Key

LDPBQRWCJACJSJ-ZCGDJMIFSA-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	22.65	Extrapolated

Predicted Properties

Property	Value	Source
logP	10.78	ALOGPS
logP	22.2	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	57	ChemAxon
Refractivity	284.93 m³·mol⁻¹	ChemAxon
Polarizability	125.58 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	splash10-0002-0000000009-c9640ce977cb674d6e31	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000009-c9640ce977cb674d6e31	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01rb-0000049003-6910a29ba12e976db583	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-02dj-0096001001-305bcbc15b198c9c757c	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02dj-0097000000-7d11649c920a10232703	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02kc-3095000000-b216e39890bcb913c806	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000009-64d42850e6bdabf2b5ee	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000009-64d42850e6bdabf2b5ee	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03g2-0010049003-ba510b4d9423f00a9b8c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000009-8312fa60e80292bd4fd4	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000009-8312fa60e80292bd4fd4	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ku-0090099009-842454f7a3a4a84db4cb	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000009-9eaf85c4e512d5e14e40	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000009-9eaf85c4e512d5e14e40	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0000000009-9eaf85c4e512d5e14e40	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0084024109-7d119589927deb63a48a	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0095101000-b53dd8aea6e58da0bfbb	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-2089000000-8a1f7f393f4e9382bf63	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-4151014029-0dddd43619c965570129	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05di-9372001212-1e83a123189175744ba1	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-3392001200-d8b9da365cfecb1bb798	2021-09-25	View Spectrum

Concentrations

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

External Links

HMDB ID

HMDB0047038

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

131757882

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(24:0/15:0/18:2(9Z,12Z)) (BMDB0062478)

Structure for BMDB0062478 (TG(24:0/15:0/18:2(9Z,12Z)))