Bovine Metabolome Database: Showing metabocard for TG(i-16:0/10:0/8:0) (BMDB0084918)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-07 08:48:59 UTC

Update Date

2020-04-22 18:09:05 UTC

BMDB ID

BMDB0084918

Secondary Accession Numbers

BMDB84918

Metabolite Identification

Common Name

TG(i-16:0/10:0/8:0)

Description

TG(i-16:0/10:0/8:0) 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-16:0/10:0/8:0) is made up of one 14-methylpentadecanoyl(R1), one decanoyl(R2), and one octanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-isohexadecanoyl-2-animal fats-3-capryloyl-glycerol	Lipid Annotator, HMDB
TAG(i-16:0/10:0/8:0)	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
1-isohexadecanoyl-2-decanoic acid-3-octanoyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(34:0)	Lipid Annotator, HMDB
TAG(34:0)	Lipid Annotator, HMDB
TG(34:0)	Lipid Annotator, HMDB
Tracylglycerol(i-16:0/10:0/8:0)	Lipid Annotator, HMDB
TG(i-16:0/10:0/8:0)	Lipid Annotator
Triglyceride	Lipid Annotator, HMDB

Chemical Formula

C₃₇H₇₀O₆

Average Molecular Weight

610.961

Monoisotopic Molecular Weight

610.517239974

IUPAC Name

(2R)-2-(decanoyloxy)-3-(octanoyloxy)propyl 14-methylpentadecanoate

Traditional Name

(2R)-2-(decanoyloxy)-3-(octanoyloxy)propyl 14-methylpentadecanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC

InChI Identifier

InChI=1S/C37H70O6/c1-5-7-9-11-16-22-26-30-37(40)43-34(31-41-35(38)28-24-19-10-8-6-2)32-42-36(39)29-25-21-18-15-13-12-14-17-20-23-27-33(3)4/h33-34H,5-32H2,1-4H3/t34-/m1/s1

InChI Key

UUCZCTXWXWRSDT-UUWRZZSWSA-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	9.31	ALOGPS
logP	12.54	ChemAxon
logS	-7.7	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	35	ChemAxon
Refractivity	176.82 m³·mol⁻¹	ChemAxon
Polarizability	79.07 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	splash10-004i-0000009000-a13b642699561914f239	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000009000-a13b642699561914f239	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0cy9-0004903000-41891caea7897a0ebac4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-5601319000-091a5821cf58ec5a7e39	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9301110000-2474d2e58295dd8706d5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9450000000-2e2601b1cb8709f09212	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0951708000-23a3a92ae16dd22a9022	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-0930100000-9ea659401cbfb4e2df10	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05bg-0920000000-cdd8c98e35b6273277a8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000009000-2b0b79cd36aafad4779e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000009000-2b0b79cd36aafad4779e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-04vo-0040904000-fdc79ccf35d393bc49ef	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000009000-15e8ea206c4baf7ba094	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000009000-15e8ea206c4baf7ba094	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000009000-15e8ea206c4baf7ba094	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000009000-216c350bb5d84a4b6ecf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000009000-216c350bb5d84a4b6ecf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ce0-0104903000-3fc00a533f4fd8dcb789	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

HMDB0103532

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB075356

KNApSAcK ID

Not Available

Chemspider ID

74867469

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131811682

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-16:0/10:0/8:0) (BMDB0084918)

Structure for BMDB0084918 (TG(i-16:0/10:0/8:0))