Milk Composition Database: Showing metabocard for TG(15:0/18:1(9Z)/22:1(13Z)) (BMDB0062372)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:33:19 UTC

Update Date

2020-05-20 22:34:13 UTC

MCDB ID

BMDB0062372

Secondary Accession Numbers

BMDB62372

Metabolite Identification

Common Name

TG(15:0/18:1(9Z)/22:1(13Z))

Description

TG(15:0/18:1(9Z)/22:1(13Z)), also known as tag(15:0/18:1/22:1) or tag(55:2), 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(15:0/18:1(9Z)/22:1(13Z)) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). TG(15:0/18:1(9Z)/22:1(13Z)) can be biosynthesized from DG(15:0/18:1(9Z)/0:0) and erucoyl-CoA through its interaction with the enzyme diacylglycerol O-acyltransferase. In cattle, TG(15:0/18:1(9Z)/22:1(13Z)) is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(15:0/18:1(9Z)/22:1(13Z)) pathway.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Pentadecanoyl-2-(9Z-octadecenoyl)-3-(13Z-docosenoyl)-glycerol	HMDB
1-Pentadecanoyl-2-oleoyl-3-erucoyl-glycerol	HMDB
TAG(15:0/18:1/22:1)	HMDB
TAG(55:2)	HMDB
TG(15:0/18:1/22:1)	HMDB
TG(55:2)	HMDB
Tracylglycerol(15:0/18:1/22:1)	HMDB
Tracylglycerol(55:2)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(15:0/18:1(9Z)/22:1(13Z))	Lipid Annotator

Chemical Formula

C₅₈H₁₀₈O₆

Average Molecular Weight

901.496

Monoisotopic Molecular Weight

900.814591198

IUPAC Name

(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate

Traditional Name

(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C58H108O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h25-27,31,55H,4-24,28-30,32-54H2,1-3H3/b27-25-,31-26-/t55-/m0/s1

InChI Key

OIKZZWRYPFNHCD-JPVYIBRBSA-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	21.31	Extrapolated

Predicted Properties

Property	Value	Source
logP	10.75	ALOGPS
logP	21.31	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	55	ChemAxon
Refractivity	275.73 m³·mol⁻¹	ChemAxon
Polarizability	121.16 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	splash10-014i-0000000009-fa589b324d07944893c6	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000009-fa589b324d07944893c6	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0n29-0000049003-e9c6c2ab9ce1a5471f84	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00rl-0096002010-3d9387069ac9d40248aa	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000f-0097000000-d85c400f643480c6e005	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-2094000000-00afaa13112bcd9d0825	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uxr-6271025239-9867e9357d4845007194	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066r-9140001130-8f5b52115d68274ec366	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06fu-5689000110-0eb8c3b11f305b4911ce	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0065016090-5b8ee6d949bbb48eacbd	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bvi-0069000000-c6b1bc98ff372a68fd1e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5l-2098000000-731835377d10692cff18	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000009-19b2654c58f795765f1b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-19b2654c58f795765f1b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0dvk-0004009004-0db6e2a11408458ca347	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000009-4bc610e1320874ae4342	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000009-4bc610e1320874ae4342	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0n29-0010049003-292b943b819158180023	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000009-7c7f2ec354aea50a656d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000009-7c7f2ec354aea50a656d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0000000009-7c7f2ec354aea50a656d	2021-09-24	View Spectrum

Concentrations

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

External Links

HMDB ID

HMDB0043262

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

131754386

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(15:0/18:1(9Z)/22:1(13Z)) (BMDB0062372)

Structure for BMDB0062372 (TG(15:0/18:1(9Z)/22:1(13Z)))