Bovine Metabolome Database: Showing metabocard for TG(14:0/22:0/i-15:0) (BMDB0082085)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-07 05:43:43 UTC

Update Date

2020-04-22 17:51:07 UTC

BMDB ID

BMDB0082085

Secondary Accession Numbers

BMDB82085

Metabolite Identification

Common Name

TG(14:0/22:0/i-15:0)

Description

TG(14:0/22:0/i-15:0) 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(14:0/22:0/i-15:0) is made up of one tetradecanoyl(R1), one docosanoyl(R2), and one 13-methyltetradecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-tetradecanoyl-2-docosanoyl-3-isopentadecanoyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(51:0)	Lipid Annotator, HMDB
TG(51:0)	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
1-myristoyl-2-behenoyl-3-isopentadecanoyl-glycerol	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
TG(14:0/22:0/i-15:0)	Lipid Annotator
TAG(14:0/22:0/i-15:0)	Lipid Annotator, HMDB
Tracylglycerol(14:0/22:0/i-15:0)	Lipid Annotator, HMDB
TAG(51:0)	Lipid Annotator, HMDB

Chemical Formula

C₅₄H₁₀₄O₆

Average Molecular Weight

849.42

Monoisotopic Molecular Weight

848.783291069

IUPAC Name

(2S)-1-[(13-methyltetradecanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl docosanoate

Traditional Name

(2S)-1-[(13-methyltetradecanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl docosanoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C54H104O6/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-30-35-39-43-47-54(57)60-51(48-58-52(55)45-41-37-33-29-25-16-14-12-10-8-6-2)49-59-53(56)46-42-38-34-31-27-28-32-36-40-44-50(3)4/h50-51H,5-49H2,1-4H3/t51-/m0/s1

InChI Key

HCKSYUOIABSSPJ-XHIZWQFQSA-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

Biofunction

Not Available

Application

Not Available

Cellular locations

Adiposome
Cell 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	10.52	ALOGPS
logP	20.1	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	52	ChemAxon
Refractivity	255.04 m³·mol⁻¹	ChemAxon
Polarizability	115.53 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	splash10-014i-0000000090-1106c63e15e17379080a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000090-1106c63e15e17379080a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-0000049030-6604ef267bed77a0540a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000090-5410c14454c61279c57a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000090-5410c14454c61279c57a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0dmk-0090099090-7aec0682cbcbb735f060	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000090-f995cfd7a13a01e49dc2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000090-f995cfd7a13a01e49dc2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-0010049030-580c368e858a21d1b9ba	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0062033090-0aa9a2feff6a90cf450c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0097002000-2bc5a06f072c3241179e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0693-1195010000-6d5046a812e039fefac3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0592-9114011380-4b5d87b107462a7d66ce	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-9104000310-813962f03546b2b96351	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fu-9348200000-9b1ac60b96d5e8853ccf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000090-365a203151f322c3d027	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000090-365a203151f322c3d027	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0000000090-365a203151f322c3d027	View in MoNA

Biological Properties

Cellular Locations

Adiposome
Cell membrane

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0100698

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB072482

KNApSAcK ID

Not Available

Chemspider ID

74864657

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131808860

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(14:0/22:0/i-15:0) (BMDB0082085)

Structure for BMDB0082085 (TG(14:0/22:0/i-15:0))