Bovine Metabolome Database: Showing metabocard for TG(16:0/8:0/15:0) (BMDB0084880)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-07 08:46:29 UTC

Update Date

2020-04-22 18:08:50 UTC

BMDB ID

BMDB0084880

Secondary Accession Numbers

BMDB84880

Metabolite Identification

Common Name

TG(16:0/8:0/15:0)

Description

TG(16:0/8:0/15:0) 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(16:0/8:0/15:0) is made up of one hexadecanoyl(R1), one octanoyl(R2), and one pentadecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-hexadecanoyl-2-capryloyl-3-pentadecanoyl-glycerol	Lipid Annotator, HMDB
TG(39:0)	Lipid Annotator, HMDB
TAG(16:0/8:0/15:0)	Lipid Annotator, HMDB
Tracylglycerol(39:0)	Lipid Annotator, HMDB
1-palmitoyl-2-octanoyl-3-pentadecanoyl-glycerol	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
Tracylglycerol(16:0/8:0/15:0)	Lipid Annotator, HMDB
TAG(39:0)	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
TG(16:0/8:0/15:0)	Lipid Annotator

Chemical Formula

C₄₂H₈₀O₆

Average Molecular Weight

681.096

Monoisotopic Molecular Weight

680.595490296

IUPAC Name

(2R)-2-(octanoyloxy)-3-(pentadecanoyloxy)propyl hexadecanoate

Traditional Name

(2R)-2-(octanoyloxy)-3-(pentadecanoyloxy)propyl hexadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C42H80O6/c1-4-7-10-13-15-17-19-21-23-25-27-30-32-35-41(44)47-38-39(48-42(45)36-33-28-12-9-6-3)37-46-40(43)34-31-29-26-24-22-20-18-16-14-11-8-5-2/h39H,4-38H2,1-3H3/t39-/m1/s1

InChI Key

ISLBSNULHSCDRX-LDLOPFEMSA-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	10.13	ALOGPS
logP	14.92	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	41	ChemAxon
Refractivity	199.88 m³·mol⁻¹	ChemAxon
Polarizability	90.24 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	splash10-0002-0000009000-a44bb5f42de5a1ae200e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000009000-a44bb5f42de5a1ae200e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002r-0000943000-d20cab099f8a78c9ddf4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004l-0381359000-13eb9b1eacaa25c35a95	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-0980100000-7c9b2aa41ec6b6d036f8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-0490000000-c90ffc0d143ccc5b4fcb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-003r-6310249000-668fa76a171d710209df	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0adr-9300121000-4766e36eb032527136f4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056v-6982000000-290db058e8e3c6e83b9c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000009000-9396795dbc2df771836f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000009000-9396795dbc2df771836f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002r-0010943000-21ddef7023ad2ed92189	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000009000-63ad216e53297c6978a6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000009000-63ad216e53297c6978a6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01p6-0090999000-a5000e04a4c9ee190a98	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000900-695da9e0d66dd1f66a59	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000900-695da9e0d66dd1f66a59	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0000000900-695da9e0d66dd1f66a59	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

HMDB0103493

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB075317

KNApSAcK ID

Not Available

Chemspider ID

74867430

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131811643

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(16:0/8:0/15:0) (BMDB0084880)

Structure for BMDB0084880 (TG(16:0/8:0/15:0))