Bovine Metabolome Database: Showing metabocard for TG(16:0/10:0/i-21:0) (BMDB0084967)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-07 08:52:11 UTC

Update Date

2020-04-22 18:09:23 UTC

BMDB ID

BMDB0084967

Secondary Accession Numbers

BMDB84967

Metabolite Identification

Common Name

TG(16:0/10:0/i-21:0)

Description

TG(16:0/10:0/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(16:0/10:0/i-21:0) is made up of one hexadecanoyl(R1), one decanoyl(R2), and one 19-methyleicosanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-hexadecanoyl-2-animal fats-3-isoheneicosanoyl-glycerol	Lipid Annotator, HMDB
TAG(16:0/10:0/i-21:0)	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
Tracylglycerol(16:0/10:0/i-21:0)	Lipid Annotator, HMDB
TG(47:0)	Lipid Annotator, HMDB
1-palmitoyl-2-decanoic acid-3-isoheneicosanoyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(47:0)	Lipid Annotator, HMDB
TAG(47:0)	Lipid Annotator, HMDB
TG(16:0/10:0/i-21:0)	Lipid Annotator

Chemical Formula

C₅₀H₉₆O₆

Average Molecular Weight

793.312

Monoisotopic Molecular Weight

792.720690811

IUPAC Name

(2S)-2-(decanoyloxy)-3-(hexadecanoyloxy)propyl 19-methylicosanoate

Traditional Name

(2S)-2-(decanoyloxy)-3-(hexadecanoyloxy)propyl 19-methylicosanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C50H96O6/c1-5-7-9-11-13-14-15-19-23-26-30-33-37-41-48(51)54-44-47(56-50(53)43-39-35-28-12-10-8-6-2)45-55-49(52)42-38-34-31-27-24-21-18-16-17-20-22-25-29-32-36-40-46(3)4/h46-47H,5-45H2,1-4H3/t47-/m0/s1

InChI Key

MLHPOLUEEDUOFH-MFERNQICSA-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	10.43	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	107.06 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	splash10-0006-0143122900-15baa28820ae194a9814	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0984011100-46efd6f5da30a70093d1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-2896000000-d22721bdfe3c7ff111c2	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	splash10-01il-0000999610-065f127a2622b0dd22ef	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	splash10-0068-0009099900-ae177124db95393141f5	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	splash10-00rl-0111999610-469d535deb6d32a347b0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-5510112900-b480776f5f9c7b77d355	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9400002200-fe6a2cd83278b4ca62b8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-8944101000-ffc9bdf33d2f7efaa582	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

HMDB0103582

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB075406

KNApSAcK ID

Not Available

Chemspider ID

74867519

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131811731

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(16:0/10:0/i-21:0) (BMDB0084967)

Structure for BMDB0084967 (TG(16:0/10:0/i-21:0))