Livestock Metabolome Database: Showing metabocard for TG(14:0/16:1(9Z)/18:1(9Z)) (LMDB00725)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-07-30 17:45:27 UTC

Update Date

2018-04-30 22:27:30 UTC

Lmdb

LMDB00725

Secondary Accession Numbers

None

Metabolite Identification

Common Name

TG(14:0/16:1(9Z)/18:1(9Z))

Description

TG(14:0/16:1(9Z)/18:1(9Z)) 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(14:0/16:1(9Z)/18:1(9Z)) is made up of one tetradecanoyl(R1), one 9Z-hexadecenoyl(R2), and one 9Z-octadecenoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Myristoyl-2-palmitoleoyl-3-oleoyl-glycerol	HMDB
1-Tetradecanoyl-2-(9Z-hexadecenoyl)-3-(9Z-octadecenoyl)-glycerol	HMDB
TAG(14:0/16:1/18:1)	HMDB
TAG(48:2)	HMDB
TG(14:0/16:1/18:1)	HMDB
TG(48:2)	HMDB
Tracylglycerol(14:0/16:1/18:1)	HMDB
Tracylglycerol(48:2)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(14:0/16:1(9Z)/18:1(9Z))	Lipid Annotator

Chemical Formula

C₅₁H₉₄O₆

Average Molecular Weight

803.307

Monoisotopic Molecular Weight

802.705040747

IUPAC Name

(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(tetradecanoyloxy)propyl (9Z)-octadec-9-enoate

Traditional Name

(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(tetradecanoyloxy)propyl (9Z)-octadec-9-enoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

InChI Identifier

InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h20,23-25,48H,4-19,21-22,26-47H2,1-3H3/b23-20-,25-24-/t48-/m0/s1

InChI Key

QABWZGMVIDDGGI-SWKFLNMBSA-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

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

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	10.67	ALOGPS
logP	18.2	ChemAxon
logS	-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	243.52 m³·mol⁻¹	ChemAxon
Polarizability	105.75 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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000090-1a2c7f604b4e2f3779be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000090-1a2c7f604b4e2f3779be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fmj-0000090020-382fe19aaa67aa8556bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-117i-0090010010-5adc99c04d4c1aa257d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-0090000000-afb590f2f140285057dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kd0-2090000000-4c726cfef2e453e0f7dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000090-13192ff05e7cb7e0e213	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-13192ff05e7cb7e0e213	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000000090-13192ff05e7cb7e0e213	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090060060-a1b2e5f58520875bd22f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00o0-0091010000-4743a7a55249bb775da3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ke9-1091000000-d91a913304f13b74c7be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udr-6350072390-abde69caf3e888375936	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002r-9250023700-bf21a8860406a93b7424	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000l-5593032100-98f256b22de6d27b743a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000090-9450e85f6fd08a5bddb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000090-9450e85f6fd08a5bddb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fmj-0010090020-ada9495637d00d2fd548	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000090-d007c816adbfb2fac0c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000090-d007c816adbfb2fac0c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-14k0-0040090040-304b199a5e6e473ec267	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Milk

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	11556330	details

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0042311

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

131753453

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for TG(14:0/16:1(9Z)/18:1(9Z)) (LMDB00725)

Structure for LMDB00725 (TG(14:0/16:1(9Z)/18:1(9Z)))