Bovine Metabolome Database: Showing metabocard for TG(20:3(5Z,8Z,11Z)/15:0/24:1(15Z)) (BMDB0104722)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-26 06:53:55 UTC

Update Date

2020-04-22 19:50:32 UTC

BMDB ID

BMDB0104722

Secondary Accession Numbers

None

Metabolite Identification

Common Name

TG(20:3(5Z,8Z,11Z)/15:0/24:1(15Z))

Description

TG(20:3(5Z,8Z,11Z)/15:0/24:1(15Z)) 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(20:3(5Z,8Z,11Z)/15:0/24:1(15Z)) is made up of one 5Z,8Z,11Z-eicosatrienoyl(R1), one pentadecanoyl(R2), and one 15Z-tetracosenoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(5Z,8Z,11Z-Eicosatrienoyl)-2-pentadecanoyl-3-(15Z-tetracosanoyl)-glycerol	HMDB
1-Meadoyl-2-pentadecanoyl-3-nervonoyl-glycerol	HMDB
TAG(20:3/15:0/24:1)	HMDB
TAG(59:4)	HMDB
TG(20:3/15:0/24:1)	HMDB
TG(59:4)	HMDB
Tracylglycerol(20:3/15:0/24:1)	HMDB
Tracylglycerol(59:4)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(20:3(5Z,8Z,11Z)/15:0/24:1(15Z))	Lipid Annotator

Chemical Formula

C₆₂H₁₁₂O₆

Average Molecular Weight

953.572

Monoisotopic Molecular Weight

952.845891326

IUPAC Name

(2R)-3-[(8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoate

Traditional Name

(2R)-3-[(8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCCCC(=O)OC[C@]([H])(COC(=O)CCCC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC)OC(=O)CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C62H112O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-36-38-41-43-46-49-52-55-61(64)67-58-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-40-37-35-33-28-26-23-20-17-14-11-8-5-2/h25-28,35,37,42,45,59H,4-24,29-34,36,38-41,43-44,46-58H2,1-3H3/b27-25-,28-26-,37-35-,45-42-/t59-/m0/s1

InChI Key

PQWYADLYMTXVDN-DBGMXLFDSA-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	10.85	ALOGPS
logP	22.37	ChemAxon
logS	-8.2	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	57	ChemAxon
Refractivity	296.37 m³·mol⁻¹	ChemAxon
Polarizability	127.59 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	splash10-00di-0000000009-b8eee12751558e517d20	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000009-b8eee12751558e517d20	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ikt-0000099907-c6d07eefeaf3644f37bc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ap1-0059000101-3ac41bdf15e02c997874	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ap1-0039000000-f0c8225f9817f82972f9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aou-3069000000-3efe9c85736791e62c90	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-0088316309-aa32cbea512874991650	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-0097200000-53b07a7bfd52bcdc7063	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aor-3059000000-f142a883d12bef142699	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ug0-5651011539-a15fa2f5ce1b0e7fc71b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05ds-9141000541-d009e7f11bf830a46f14	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-3292000500-8991dbb7c7bfd15fe603	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000009-d153cf456e0516217637	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-d153cf456e0516217637	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0emo-0009090909-4bb5c465fc82131ad10f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000009-2dd285dbea915ea4a600	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000009-2dd285dbea915ea4a600	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000000009-2dd285dbea915ea4a600	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000009-a112f6375aa859586062	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000009-a112f6375aa859586062	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gw2-0031099907-d8a7c59ce6c2c8d478a6	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

HMDB0050889

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

131761620

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(20:3(5Z,8Z,11Z)/15:0/24:1(15Z)) (BMDB0104722)

Structure for BMDB0104722 (TG(20:3(5Z,8Z,11Z)/15:0/24:1(15Z)))