Bovine Metabolome Database: Showing metabocard for TG(22:0/24:0/16:1(9Z)) (BMDB0100653)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-26 00:34:20 UTC

Update Date

2020-04-22 19:24:46 UTC

BMDB ID

BMDB0100653

Secondary Accession Numbers

None

Metabolite Identification

Common Name

TG(22:0/24:0/16:1(9Z))

Description

TG(22:0/24:0/16:1(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(22:0/24:0/16:1(9Z)) is made up of one docosanoyl(R1), one tetracosanoyl(R2), and one 9Z-hexadecenoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Behenoyl-2-lignoceroyl-3-palmitoleoyl-glycerol	HMDB
1-Docosanoyl-2-tetracosanoyl-3-(9Z-hexadecenoyl)-glycerol	HMDB
TAG(22:0/24:0/16:1)	HMDB
TAG(62:1)	HMDB
TG(22:0/24:0/16:1)	HMDB
TG(62:1)	HMDB
Tracylglycerol(22:0/24:0/16:1)	HMDB
Tracylglycerol(62:1)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(22:0/24:0/16:1(9Z))	Lipid Annotator

Chemical Formula

C₆₅H₁₂₄O₆

Average Molecular Weight

1001.701

Monoisotopic Molecular Weight

1000.939791713

IUPAC Name

(2S)-1-(docosanoyloxy)-3-[(9Z)-hexadec-9-enoyloxy]propan-2-yl tetracosanoate

Traditional Name

(2S)-1-(docosanoyloxy)-3-[(9Z)-hexadec-9-enoyloxy]propan-2-yl tetracosanoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C65H124O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-36-38-41-44-47-50-53-56-59-65(68)71-62(60-69-63(66)57-54-51-48-45-42-39-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-37-35-33-30-28-26-23-20-17-14-11-8-5-2/h21,24,62H,4-20,22-23,25-61H2,1-3H3/b24-21-/t62-/m1/s1

InChI Key

RKJWEJSBZKUCDY-QMNOEWNESA-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	10.68	ALOGPS
logP	24.79	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	63	ChemAxon
Refractivity	306.82 m³·mol⁻¹	ChemAxon
Polarizability	138.03 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	splash10-014i-9000000000-23f45f7b712348aa9539	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-23f45f7b712348aa9539	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ilt-3000009400-1beff83f2607a9abef1e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f7a-0069002001-9980d168f32a71357239	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f79-0089001000-ed3360fa61b39fe9f6ee	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f79-3069000000-4c1e46d2114a2d3164a3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9000000000-258994c3761a5ffe1fab	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-258994c3761a5ffe1fab	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ilt-3001009400-0a05902d4c85e74ca3fb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0036107109-d75e1516276fbc57de68	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-0029000000-388be3ce57ece5073830	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kts-1039000000-409a1911a422397b7b71	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-bd7df8e1344496da5d00	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-bd7df8e1344496da5d00	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0en0-4040009000-9f3c278b396ce78126d8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-1686827791a030d060e7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-1686827791a030d060e7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9000000000-1686827791a030d060e7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-9105003101-c0b0a89277ea09f13402	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ue9-6119002021-aceaf702f3145482412e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udl-6569202100-0710ccaa183e74929a67	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

HMDB0046409

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131757333

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(22:0/24:0/16:1(9Z)) (BMDB0100653)

Structure for BMDB0100653 (TG(22:0/24:0/16:1(9Z)))