Bovine Metabolome Database: Showing metabocard for TG(24:0/14:0/22:1(13Z)) (BMDB0101200)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-26 01:19:47 UTC

Update Date

2020-04-22 19:28:13 UTC

BMDB ID

BMDB0101200

Secondary Accession Numbers

None

Metabolite Identification

Common Name

TG(24:0/14:0/22:1(13Z))

Description

TG(24:0/14:0/22:1(13Z)) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(24:0/14:0/22:1(13Z)) is made up of one tetracosanoyl(R1), one tetradecanoyl(R2), and one 13Z-docosenoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Lignoceroyl-2-myristoyl-3-erucoyl-glycerol	HMDB
1-Tetracosanoyl-2-tetradecanoyl-3-(13Z-docosenoyl)-glycerol	HMDB
TAG(24:0/14:0/22:1)	HMDB
TAG(60:1)	HMDB
TG(24:0/14:0/22:1)	HMDB
TG(60:1)	HMDB
Tracylglycerol(24:0/14:0/22:1)	HMDB
Tracylglycerol(60:1)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(24:0/14:0/22:1(13Z))	Lipid Annotator

Chemical Formula

C₆₃H₁₂₀O₆

Average Molecular Weight

973.647

Monoisotopic Molecular Weight

972.908491584

IUPAC Name

(2S)-3-[(13Z)-docos-13-enoyloxy]-2-(tetradecanoyloxy)propyl tetracosanoate

Traditional Name

(2S)-3-[(13Z)-docos-13-enoyloxy]-2-(tetradecanoyloxy)propyl tetracosanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C63H120O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-33-35-37-39-42-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-40-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-41-38-36-34-32-29-27-25-23-20-17-14-11-8-5-2/h25,27,60H,4-24,26,28-59H2,1-3H3/b27-25-/t60-/m1/s1

InChI Key

PPUWOQZPYWAPRO-NQFAIHCZSA-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

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Adiposome
Cell membrane
Membrane

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.7	ALOGPS
logP	23.9	ChemAxon
logS	-7.9	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	297.62 m³·mol⁻¹	ChemAxon
Polarizability	133.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000009-a56dffacbc9ae7dbb37a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000009-a56dffacbc9ae7dbb37a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abt-0000009403-4e9fa56d1dca05a35b1c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014r-0029000101-89f3c2c262a1d35e7920	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-0019000000-b402bd74a7a000965dea	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0670-2039000000-e3ae03906ba10b374d73	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000009-c32979bee29e86377e43	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000009-c32979bee29e86377e43	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000000009-c32979bee29e86377e43	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-4242003309-23bfd2e3dcacd695cb54	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0c00-9642001302-b5bc58992a216854c6cf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03fr-4496000100-a8e7f7e35a3326f26821	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0037003409-942467dc8abe9022f4b7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0097201000-13a894c8d105d72eb2de	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0670-1039000000-0411e7aacd2bcc7679ba	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000009-3325c454e3f51ca17d92	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000009-3325c454e3f51ca17d92	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0xvk-0009009909-32095af1e9967c2a5488	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000009-a2593135d8d82fc618e2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000009-a2593135d8d82fc618e2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abt-0001009403-3993829c8705cda27e72	View in MoNA

Biological Properties

Cellular Locations

Adiposome
Cell membrane
Membrane

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0047012

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

131757856

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for TG(24:0/14:0/22:1(13Z)) (BMDB0101200)

Structure for BMDB0101200 (TG(24:0/14:0/22:1(13Z)))