Bovine Metabolome Database: Showing metabocard for TG(i-15:0/13:0/17:0) (BMDB0082780)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-07 06:29:01 UTC

Update Date

2020-04-22 17:55:30 UTC

BMDB ID

BMDB0082780

Secondary Accession Numbers

BMDB82780

Metabolite Identification

Common Name

TG(i-15:0/13:0/17:0)

Description

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-isopentadecanoyl-2-animal fats-3-margaroyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(45:0)	Lipid Annotator, HMDB
TG(45:0)	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
TAG(45:0)	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
TG(i-15:0/13:0/17:0)	Lipid Annotator
Tracylglycerol(i-15:0/13:0/17:0)	Lipid Annotator, HMDB
1-isopentadecanoyl-2-tridecyloyl-3-heptadecanoyl-glycerol	Lipid Annotator, HMDB
TAG(i-15:0/13:0/17:0)	Lipid Annotator, HMDB

Chemical Formula

C₄₈H₉₂O₆

Average Molecular Weight

765.258

Monoisotopic Molecular Weight

764.689390682

IUPAC Name

(2R)-3-[(13-methyltetradecanoyl)oxy]-2-(tridecanoyloxy)propyl heptadecanoate

Traditional Name

(2R)-3-[(13-methyltetradecanoyl)oxy]-2-(tridecanoyloxy)propyl heptadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C48H92O6/c1-5-7-9-11-13-15-17-18-19-20-24-27-31-35-39-46(49)52-42-45(54-48(51)41-37-33-29-23-16-14-12-10-8-6-2)43-53-47(50)40-36-32-28-25-21-22-26-30-34-38-44(3)4/h44-45H,5-43H2,1-4H3/t45-/m1/s1

InChI Key

NLTYRTIRFPRGSX-WBVITSLISA-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	10.32	ALOGPS
logP	17.43	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	46	ChemAxon
Refractivity	227.43 m³·mol⁻¹	ChemAxon
Polarizability	102.53 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	splash10-001i-0000000900-a4d2ee80ca7c3e155be8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000900-a4d2ee80ca7c3e155be8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0vbb-0000490300-8a86abde2c328ecd5b6a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-7610122900-d652fd8f6983432a5371	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aba-9500004100-22887af09f5833b61c47	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4m-9663000000-434e530b8e0bd6d8d055	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000900-ff24e7a6b2a2a0f76d7f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000900-ff24e7a6b2a2a0f76d7f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0v4k-0010490300-3cfa44ac6d9f079b1e5d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000900-d67d8405be9ea658402f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000900-d67d8405be9ea658402f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-14vk-0040090400-d906baeb73c501ce8aeb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000900-a70bfb7c161cdcd59cc2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000900-a70bfb7c161cdcd59cc2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0000000900-a70bfb7c161cdcd59cc2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090140800-d9ce2d4ed471a543f75e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0297-0091010000-d96e917c60b52f27c332	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066u-0190000000-5f5dc17996b9c3883c7e	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

HMDB0101393

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB073177

KNApSAcK ID

Not Available

Chemspider ID

74865349

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131809550

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-15:0/13:0/17:0) (BMDB0082780)

Structure for BMDB0082780 (TG(i-15:0/13:0/17:0))