Bovine Metabolome Database: Showing metabocard for TG(15:0/22:0/22:1(13Z)) (BMDB0097938)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-25 17:48:40 UTC

Update Date

2020-05-20 22:35:04 UTC

BMDB ID

BMDB0097938

Secondary Accession Numbers

None

Metabolite Identification

Common Name

TG(15:0/22:0/22:1(13Z))

Description

TG(15:0/22:0/22:1(13Z)) 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(15:0/22:0/22:1(13Z)) is made up of one pentadecanoyl(R1), one docosanoyl(R2), and one 13Z-docosenoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Pentadecanoyl-2-behenoyl-3-erucoyl-glycerol	HMDB
1-Pentadecanoyl-2-docosanoyl-3-(13Z-docosenoyl)-glycerol	HMDB
TAG(15:0/22:0/22:1)	HMDB
TAG(59:1)	HMDB
TG(15:0/22:0/22:1)	HMDB
TG(59:1)	HMDB
Tracylglycerol(15:0/22:0/22:1)	HMDB
Tracylglycerol(59:1)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(15:0/22:0/22:1(13Z))	Lipid Annotator

Chemical Formula

C₆₂H₁₁₈O₆

Average Molecular Weight

959.62

Monoisotopic Molecular Weight

958.89284152

IUPAC Name

(2S)-2-(docosanoyloxy)-3-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate

Traditional Name

(2S)-2-(docosanoyloxy)-3-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C62H118O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h25,27,59H,4-24,26,28-58H2,1-3H3/b27-25-/t59-/m0/s1

InChI Key

PGCHAROQCSGHHN-UZFPNTDRSA-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	10.69	ALOGPS
logP	23.45	ChemAxon
logS	-7.9	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	60	ChemAxon
Refractivity	293.02 m³·mol⁻¹	ChemAxon
Polarizability	131.11 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	splash10-004i-0000000009-ac16d9ff902cd70f1091	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000009-ac16d9ff902cd70f1091	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01b9-0000009403-3483425f0186e329cadc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00rl-0098003002-c0ca8ab114ea2e6864de	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000f-0089001000-1ebe124b8c8d5442dcb6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-3189000000-e9d6c0d3043b704a5395	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-5020004129-b566ee2d51775dd8cd4e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fu-9102001131-6e7484b15950af2e49d3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05i0-3229001010-1dd17909d19041892a5b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-0036005209-4538d2572bc5c9ff73ad	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0049001000-c5259bb0d377e1e654e2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ku-1039001000-b6070f03948722ed32c6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000009-e49a2372ca307c13a5ad	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000009-e49a2372ca307c13a5ad	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xs-0009009909-84b41d0067f1f2656e99	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000009-59fb33155d72a5b5c587	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000009-59fb33155d72a5b5c587	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000000009-59fb33155d72a5b5c587	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000009-9775b30f4c29066dd94a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000009-9775b30f4c29066dd94a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01b9-0001009403-edd51e0747457ff8ea6a	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

HMDB0043117

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

131754245

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(15:0/22:0/22:1(13Z)) (BMDB0097938)

Structure for BMDB0097938 (TG(15:0/22:0/22:1(13Z)))