Bovine Metabolome Database: Showing metabocard for TG(15:0/15:0/i-22:0) (BMDB0083290)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-07 07:02:09 UTC

Update Date

2020-04-22 17:58:45 UTC

BMDB ID

BMDB0083290

Secondary Accession Numbers

BMDB83290

Metabolite Identification

Common Name

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

Description

TG(15:0/15:0/i-22:0) 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-22:0) is made up of one pentadecanoyl(R1), one pentadecanoyl(R2), and one 20-methylheneicosanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-pentadecanoyl-2-pentadecanoyl-3-isodocosanoyl-glycerol	Lipid Annotator, HMDB
TG(15:0/15:0/i-22:0)	Lipid Annotator
Triglyceride	Lipid Annotator, HMDB
TG(52:0)	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
TAG(52:0)	Lipid Annotator, HMDB
Tracylglycerol(52:0)	Lipid Annotator, HMDB
TAG(15:0/15:0/i-22:0)	Lipid Annotator, HMDB
Tracylglycerol(15:0/15:0/i-22:0)	Lipid Annotator, HMDB

Chemical Formula

C₅₅H₁₀₆O₆

Average Molecular Weight

863.447

Monoisotopic Molecular Weight

862.798941133

IUPAC Name

(2S)-2,3-bis(pentadecanoyloxy)propyl 20-methylhenicosanoate

Traditional Name

(2S)-2,3-bis(pentadecanoyloxy)propyl 20-methylhenicosanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C55H106O6/c1-5-7-9-11-13-15-17-26-30-34-38-42-46-53(56)59-49-52(61-55(58)48-44-40-36-32-27-18-16-14-12-10-8-6-2)50-60-54(57)47-43-39-35-31-28-24-22-20-19-21-23-25-29-33-37-41-45-51(3)4/h51-52H,5-50H2,1-4H3/t52-/m0/s1

InChI Key

AVOIFQHBIDSSNG-MPLRIKRWSA-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	10.55	ALOGPS
logP	20.54	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	53	ChemAxon
Refractivity	259.64 m³·mol⁻¹	ChemAxon
Polarizability	117.62 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	splash10-001i-0000000090-0b297ecc356d1befc4b1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-0b297ecc356d1befc4b1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0000099070-fd2c655f431fa79a02e6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-07226c06cd19fb8c921b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000090-07226c06cd19fb8c921b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0000000090-07226c06cd19fb8c921b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0053015090-ea2e469ced7ff9560b1a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0093001000-9de8017755ebce1d6a56	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mx-0293002000-47c94c7dc4c148f158fb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000090-93d8699dad5e4e368621	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-93d8699dad5e4e368621	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0011099070-f34fd5a7db4a1a047f6a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03k9-7020013390-0460d16577cec5ac8f7c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05i9-9030001410-d5bc16468b9d87da9052	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-5493100100-e031d206701028a98e3e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000090-1faf87895f2770b7ee12	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000090-1faf87895f2770b7ee12	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0192-0009009090-e1a085df7fd1e7330692	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

HMDB0101903

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB073727

KNApSAcK ID

Not Available

Chemspider ID

74865853

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131810054

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-22:0) (BMDB0083290)

Structure for BMDB0083290 (TG(15:0/15:0/i-22:0))