Bovine Metabolome Database: Showing metabocard for TG(16:0/8:0/12:0) (BMDB0084865)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-07 08:45:30 UTC

Update Date

2020-04-22 18:08:44 UTC

BMDB ID

BMDB0084865

Secondary Accession Numbers

BMDB84865

Metabolite Identification

Common Name

TG(16:0/8:0/12:0)

Description

TG(16:0/8:0/12:0) 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(16:0/8:0/12:0) is made up of one hexadecanoyl(R1), one octanoyl(R2), and one dodecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-hexadecanoyl-2-capryloyl-3-dodecanoyl-glycerol	Lipid Annotator, HMDB
1-palmitoyl-2-octanoyl-3-dodecanoyl-glycerol	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
Tracylglycerol(36:0)	Lipid Annotator, HMDB
Tracylglycerol(16:0/8:0/12:0)	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
TG(36:0)	Lipid Annotator, HMDB
TAG(36:0)	Lipid Annotator, HMDB
TG(16:0/8:0/12:0)	Lipid Annotator
TAG(16:0/8:0/12:0)	Lipid Annotator, HMDB

Chemical Formula

C₃₉H₇₄O₆

Average Molecular Weight

639.015

Monoisotopic Molecular Weight

638.548540103

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C39H74O6/c1-4-7-10-13-15-17-18-19-20-22-24-27-29-32-38(41)44-35-36(45-39(42)33-30-25-12-9-6-3)34-43-37(40)31-28-26-23-21-16-14-11-8-5-2/h36H,4-35H2,1-3H3/t36-/m1/s1

InChI Key

WZPAYQVZLLASAE-PSXMRANNSA-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	9.77	ALOGPS
logP	13.59	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	38	ChemAxon
Refractivity	186.08 m³·mol⁻¹	ChemAxon
Polarizability	83.76 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	splash10-0a4i-0000009000-f0a58fa5fad480d99baf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000009000-f0a58fa5fad480d99baf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001a-0004903000-9dd8b9e9c1e4d165234e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000009000-5dfb05e6553aa8729621	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000009000-5dfb05e6553aa8729621	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0xr8-0090999000-ed231d0a468c92ddf4f7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0752439000-b720fe5ce99c9491556d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05w4-0940100000-815922567874166ae6ae	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054k-1940000000-73623c9c2879948f0982	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000009000-b04629da917188e944f0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000009000-b04629da917188e944f0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0000009000-b04629da917188e944f0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2410319000-45c7836d68e43ebd800b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05br-9400252000-7fa94c8250309e3e531f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056v-4971000000-aeece549818763d9e43b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000009000-65bd852687bb227267a1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000009000-65bd852687bb227267a1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001a-0104903000-ffaef1af1593140169b8	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

HMDB0103478

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB075302

KNApSAcK ID

Not Available

Chemspider ID

74867415

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131811628

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(16:0/8:0/12:0) (BMDB0084865)

Structure for BMDB0084865 (TG(16:0/8:0/12:0))