Bovine Metabolome Database: Showing metabocard for TG(18:0/18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (BMDB0099529)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-25 21:37:44 UTC

Update Date

2020-04-22 19:17:40 UTC

BMDB ID

BMDB0099529

Secondary Accession Numbers

None

Metabolite Identification

Common Name

TG(18:0/18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

Description

TG(18:0/18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 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(18:0/18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is made up of one octadecanoyl(R1), one 6Z,9Z,12Z-octadecatrienoyl(R2), and one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
TG(18:0/18:3/22:6)	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
TG(58:9)	Lipid Annotator, HMDB
1-stearoyl-2-g-linolenoyl-3-docosahexaenoyl-glycerol	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
Tracylglycerol(18:0/18:3/22:6)	Lipid Annotator, HMDB
TAG(58:9)	Lipid Annotator, HMDB
Tracylglycerol(58:9)	Lipid Annotator, HMDB
TAG(18:0/18:3/22:6)	Lipid Annotator, HMDB
1-octadecanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerol	Lipid Annotator, HMDB
TG(18:0/18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	Lipid Annotator
(2S)-2-[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propyl (4Z,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid	Generator

Chemical Formula

C₆₁H₁₀₀O₆

Average Molecular Weight

929.465

Monoisotopic Molecular Weight

928.75199094

IUPAC Name

(2S)-2-[(6Z,9Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propyl (4Z,7Z,13Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

Traditional Name

(2S)-2-[(6Z,9Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propyl (4Z,7Z,13Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

CAS Registry Number

Not Available

SMILES

[H]\C(CC)=C(/[H])CC([H])=C([H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCC\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])CCCCC

InChI Identifier

InChI=1S/C61H100O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27-28,30-31,33,36,39-40,43,45,48,58H,4-6,8-9,11-15,17,20,22-24,26,29,32,34-35,37-38,41-42,44,46-47,49-57H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,31-30+,33-27-,39-36-,43-40-,48-45-/t58-/m0/s1

InChI Key

DEASEYMWKHOPDK-IHBFJGNHSA-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

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Adiposome
Cell membrane
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	10.5	ALOGPS
logP	20.11	ChemAxon
logS	-8.3	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	51	ChemAxon
Refractivity	297.35 m³·mol⁻¹	ChemAxon
Polarizability	117.72 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	splash10-0j4i-0096008005-40533cf5ddeb66ad05f4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03xr-0095003020-9d52f7d3dd66fe77acbe	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-029l-0093000130-4e83ee2976f304885c24	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05rr-0098003002-88f12120128e79b97daa	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-0098001000-b005cc3c788f144c5f89	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-2095000000-052112d861df126111d2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000009-426e97cfe04c6dfaa5f2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000009-426e97cfe04c6dfaa5f2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udj-0010009002-a25d35cd24e458fb551f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000009-4aa49d6db149d77b185a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000009-4aa49d6db149d77b185a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0000000009-4aa49d6db149d77b185a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0036027009-525092a8c1dd5f49e719	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0039003001-c24326f4a5e731fda57f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-1095003040-c633d4890791eeb06ce7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1110002049-3e6ece8be5a20f7f0f99	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bt9-6230001091-0ce9b83a5a0fb32edcd3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0h09-1231002292-2826dcd714c7fd5d913f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000009-fca6598de333a2605ba3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000009-fca6598de333a2605ba3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052u-0099009009-8524dac789cbec07d5d6	View in MoNA

Biological Properties

Cellular Locations

Adiposome
Cell membrane
Membrane

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0045125

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB101583

KNApSAcK ID

Not Available

Chemspider ID

74854322

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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(18:0/18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (BMDB0099529)

Structure for BMDB0099529 (TG(18:0/18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))