Livestock Metabolome Database: Showing metabocard for TG(18:1(9Z)/16:0/18:1(9Z)) (LMDB00746)

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

Record Information

Version

1.0

Creation Date

2016-07-30 18:15:57 UTC

Update Date

2018-04-30 21:15:02 UTC

Lmdb

LMDB00746

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3-Di-(9Z)-octadecenoyl-2-hexadecanoylglycerol	ChEBI
2-(Palmitoyloxy)propane-1,3-diyl (9Z,9'z)bis-octadec-9-enoate	ChEBI
TAG(18:1/16:0/18:1)	ChEBI
TAG(52:2)	ChEBI
TG(18:1/16:0/18:1)	ChEBI
TG(52:2)	ChEBI
TG[18:1(Omega-9)/16:0/18:1(omega-9)]	ChEBI
Triacylglycerol(18:1/16:0/18:1)	ChEBI
Triacylglycerol(52:2)	ChEBI
2-(Palmitoyloxy)propane-1,3-diyl (9Z,9'z)bis-octadec-9-enoic acid	Generator
1,3-Do-2PG	HMDB
1,3-Dioleoylpalmitoylglycerol	HMDB
1-Palmitoyl-2,3-dioleoylglycerol	HMDB
Tracylglycerol(52:2)	HMDB
1-Oleoyl-2-palmitoyl-3-oleoyl-glycerol	HMDB
Triglyceride	HMDB
Tracylglycerol(18:1/16:0/18:1)	HMDB
1-(9Z-Octadecenoyl)-2-hexadecanoyl-3-(9Z-octadecenoyl)-glycerol	HMDB
Triacylglycerol	HMDB
TG(18:1(9Z)/16:0/18:1(9Z))	Lipid Annotator, ChEBI
1,3-Dioleoyl-2-palmitoylglycerol	MeSH

Chemical Formula

C₅₅H₁₀₂O₆

Average Molecular Weight

859.3948

Monoisotopic Molecular Weight

858.767640996

IUPAC Name

2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate

Traditional Name

2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate

CAS Registry Number

Not Available

SMILES

[H]C(COC(=O)CCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26-

InChI Key

PPTGNVIVNZLPPS-LBXGSASVSA-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

triglyceride (CHEBI:75846 )

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	10.74	ALOGPS
logP	19.98	ChemAxon
logS	-8.1	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	52	ChemAxon
Refractivity	261.93 m³·mol⁻¹	ChemAxon
Polarizability	114.61 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	splash10-004i-0000000090-2cd5fc1386d560f964fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-2cd5fc1386d560f964fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kdi-0000099070-29ccda405e42da9e348e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000090-d19de471e852da520bd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000090-d19de471e852da520bd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bb0-0090099090-07e91d5d2fe18c993ba1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000090-8124134fd02fc15952b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-8124134fd02fc15952b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000000090-8124134fd02fc15952b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000090-737f74f071afb11b73a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-737f74f071afb11b73a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kdi-0030099070-239560399f08435bbd08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090042070-a7b682bb95614b97aabf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0094010000-e700debbedeb0952cbc0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-2093010000-86fcca601ce8cba3966d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-5360042490-a848510c9c2a47489172	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-9260110500-deaf909067d4b1abecd6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-3392112100-41f5de783fadeef02bed	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

HMDB0049741

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

75846

PubChem Compound ID

13183955

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(18:1(9Z)/16:0/18:1(9Z)) (LMDB00746)

Structure for LMDB00746 (TG(18:1(9Z)/16:0/18:1(9Z)))