Bovine Metabolome Database: Showing metabocard for TG(12:0/14:0/13:0) (BMDB0076641)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-06 04:48:52 UTC

Update Date

2020-04-22 17:16:45 UTC

BMDB ID

BMDB0076641

Secondary Accession Numbers

BMDB76641

Metabolite Identification

Common Name

TG(12:0/14:0/13:0)

Description

TG(12:0/14:0/13:0) 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(12:0/14:0/13:0) is made up of one dodecanoyl(R1), one tetradecanoyl(R2), and one tridecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Dodecanoyl-2-tetradecanoyl-3-animal fats-glycerol	HMDB
TG(39:0)	HMDB
TAG(39:0)	HMDB
Tracylglycerol(39:0)	HMDB
Triacylglycerol	HMDB
TAG(12:0/14:0/13:0)	HMDB
Triglyceride	HMDB
Tracylglycerol(12:0/14:0/13:0)	HMDB
1-Dodecanoyl-2-myristoyl-3-tridecyloyl-glycerol	HMDB
(2S)-1-(Dodecanoyloxy)-3-(tridecanoyloxy)propan-2-yl tetradecanoic acid	HMDB
TG(12:0/14:0/13:0)	Lipid Annotator

Chemical Formula

C₄₂H₈₀O₆

Average Molecular Weight

681.096

Monoisotopic Molecular Weight

680.595490296

IUPAC Name

(2S)-1-(dodecanoyloxy)-3-(tridecanoyloxy)propan-2-yl tetradecanoate

Traditional Name

(2S)-1-(dodecanoyloxy)-3-(tridecanoyloxy)propan-2-yl tetradecanoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C42H80O6/c1-4-7-10-13-16-19-21-24-27-30-33-36-42(45)48-39(37-46-40(43)34-31-28-25-22-18-15-12-9-6-3)38-47-41(44)35-32-29-26-23-20-17-14-11-8-5-2/h39H,4-38H2,1-3H3/t39-/m0/s1

InChI Key

HLLXYXCVUDXEIB-KDXMTYKHSA-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	10.07	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	89.82 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	splash10-0fsi-0000902000-0db022d2ed5975a77db7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0360609000-c8a3925bd9b1ce95a051	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pdj-0190200000-3e1eb8563a5ceb0cc47d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bvj-1590100000-319f25a88c5558efd211	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	splash10-059i-0040904000-c1c0e7ab2b58fea40ce4	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	splash10-0fsi-0100902000-b8125255491d1e0cc5b5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-1330309000-5f76b64bd5bc7ccd56ab	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08fr-9361448000-9f9cbc7f8dc920399e24	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08mi-4390000000-035429a1369043f83ea3	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

HMDB0095247

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB067033

KNApSAcK ID

Not Available

Chemspider ID

74859232

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131803423

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(12:0/14:0/13:0) (BMDB0076641)

Structure for BMDB0076641 (TG(12:0/14:0/13:0))