Bovine Metabolome Database: Showing metabocard for TG(15:0/15:0/i-21:0) (BMDB0083272)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-07 07:00:58 UTC

Update Date

2020-04-22 17:58:38 UTC

BMDB ID

BMDB0083272

Secondary Accession Numbers

BMDB83272

Metabolite Identification

Common Name

TG(15:0/15:0/i-21:0)

Description

TG(15:0/15:0/i-21:0) 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(15:0/15:0/i-21:0) is made up of one pentadecanoyl(R1), one pentadecanoyl(R2), and one 19-methyleicosanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-pentadecanoyl-2-pentadecanoyl-3-isoheneicosanoyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(51:0)	Lipid Annotator, HMDB
TG(51:0)	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
TG(15:0/15:0/i-21:0)	Lipid Annotator
TAG(51:0)	Lipid Annotator, HMDB
Tracylglycerol(15:0/15:0/i-21:0)	Lipid Annotator, HMDB
TAG(15:0/15:0/i-21:0)	Lipid Annotator, HMDB

Chemical Formula

C₅₄H₁₀₄O₆

Average Molecular Weight

849.42

Monoisotopic Molecular Weight

848.783291069

IUPAC Name

(2S)-2,3-bis(pentadecanoyloxy)propyl 19-methylicosanoate

Traditional Name

(2S)-2,3-bis(pentadecanoyloxy)propyl 19-methylicosanoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC

InChI Identifier

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

InChI Key

UWRUILCHZZOGKH-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	115.44 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
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	splash10-0ai1-0000099070-19108677c9b2aa0635d7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-7020012390-1b5bfcd9fdc60e75fb85	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9130001510-c4bddd8a3561232b91e8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056u-5494101000-994cfdaecff0e6138637	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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0053014090-b4afa90b0e0ce6d99148	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016r-0093001000-b07a6b597965f95392be	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05ox-0293011000-41e3087cfb03a6c68ef8	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	splash10-0dji-0009009090-bde98aef7beb0672886b	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	splash10-0aba-0011099070-63c036e16d0369ddd845	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

HMDB0101885

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB073709

KNApSAcK ID

Not Available

Chemspider ID

74865835

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131810036

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(15:0/15:0/i-21:0) (BMDB0083272)

Structure for BMDB0083272 (TG(15:0/15:0/i-21:0))