Bovine Metabolome Database: Showing metabocard for TG(i-15:0/17:0/15:0) (BMDB0083575)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-07 07:21:14 UTC

Update Date

2020-04-22 18:00:34 UTC

BMDB ID

BMDB0083575

Secondary Accession Numbers

BMDB83575

Metabolite Identification

Common Name

TG(i-15:0/17:0/15:0)

Description

TG(i-15:0/17:0/15:0) 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(i-15:0/17:0/15:0) is made up of one 13-methyltetradecanoyl(R1), one heptadecanoyl(R2), and one pentadecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-isopentadecanoyl-2-margaroyl-3-pentadecanoyl-glycerol	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
TG(i-15:0/17:0/15:0)	Lipid Annotator
Triglyceride	Lipid Annotator, HMDB
TAG(i-15:0/17:0/15:0)	Lipid Annotator, HMDB
Tracylglycerol(i-15:0/17:0/15:0)	Lipid Annotator, HMDB
TG(47:0)	Lipid Annotator, HMDB
1-isopentadecanoyl-2-heptadecanoyl-3-pentadecanoyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(47:0)	Lipid Annotator, HMDB
TAG(47:0)	Lipid Annotator, HMDB

Chemical Formula

C₅₀H₉₆O₆

Average Molecular Weight

793.312

Monoisotopic Molecular Weight

792.720690811

IUPAC Name

(2R)-1-[(13-methyltetradecanoyl)oxy]-3-(pentadecanoyloxy)propan-2-yl heptadecanoate

Traditional Name

(2R)-1-[(13-methyltetradecanoyl)oxy]-3-(pentadecanoyloxy)propan-2-yl heptadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C50H96O6/c1-5-7-9-11-13-15-17-19-20-22-26-31-35-39-43-50(53)56-47(44-54-48(51)41-37-33-29-25-21-18-16-14-12-10-8-6-2)45-55-49(52)42-38-34-30-27-23-24-28-32-36-40-46(3)4/h46-47H,5-45H2,1-4H3/t47-/m1/s1

InChI Key

CGSTVCSXSBCINL-QZNUWAOFSA-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	10.41	ALOGPS
logP	18.32	ChemAxon
logS	-7.8	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	48	ChemAxon
Refractivity	236.64 m³·mol⁻¹	ChemAxon
Polarizability	106.76 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, Negative	splash10-0006-0080070900-c6225212b8c1012a3470	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fr5-0090010000-d90bb97b917199195e6a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-0190020000-0fa2b4aa28c8a0de3b08	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000090-e6c975ab78e795fcbcf3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000090-e6c975ab78e795fcbcf3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ur3-0000090300-a9bc1b05d2c6788c82a1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000900-7135ed273ab6a5df200f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000900-7135ed273ab6a5df200f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-054k-0040090400-389fa8db11cbda6548c0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000090-88f56269f59b652c7112	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000090-88f56269f59b652c7112	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ukc-0010090300-95e4d64d4bbd7acf4611	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f6x-8150031900-6d55fef6c827fcf11c60	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zmi-9240011200-29c45b7ae0e008c97328	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pb9-8396011000-1267a3127e3b99b1e707	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000090-3618b927ca280008090b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000090-3618b927ca280008090b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000000090-3618b927ca280008090b	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

HMDB0102188

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB074012

KNApSAcK ID

Not Available

Chemspider ID

74866136

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131810339

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(i-15:0/17:0/15:0) (BMDB0083575)

Structure for BMDB0083575 (TG(i-15:0/17:0/15:0))