Bovine Metabolome Database: Showing metabocard for TG(14:1(9Z)/15:0/o-18:0) (BMDB0062490)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:43:22 UTC

Update Date

2020-04-22 15:52:39 UTC

BMDB ID

BMDB0062490

Secondary Accession Numbers

BMDB62490

Metabolite Identification

Common Name

TG(14:1(9Z)/15:0/o-18:0)

Description

TG(14:1(9Z)/15:0/o-18:0), also known as tag(14:1/15:0/18:0) or tag(47:1), belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage. TG(14:1(9Z)/15:0/o-18:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(9Z-Tetradecenoyl)-2-pentadecanoyl-3-octadecanyl-glycerol	HMDB
1-Myristoleoyl-2-pentadecanoyl-3-stearyl-glycerol	HMDB
TAG(14:1/15:0/18:0)	HMDB
TAG(47:1)	HMDB
TG(14:1/15:0/18:0)	HMDB
TG(47:1)	HMDB
Tracylglycerol(14:1/15:0/18:0)	HMDB
Tracylglycerol(47:1)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(14:1(9Z)/15:0/o-18:0)	Lipid Annotator
(2R)-1-(Octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl pentadecanoic acid	Generator

Chemical Formula

C₅₀H₉₆O₅

Average Molecular Weight

777.313

Monoisotopic Molecular Weight

776.725776191

IUPAC Name

(2R)-1-(octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl pentadecanoate

Traditional Name

(2R)-1-(octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl pentadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C50H96O5/c1-4-7-10-13-16-19-22-24-25-26-27-30-33-36-39-42-45-53-46-48(47-54-49(51)43-40-37-34-31-28-21-18-15-12-9-6-3)55-50(52)44-41-38-35-32-29-23-20-17-14-11-8-5-2/h15,18,48H,4-14,16-17,19-47H2,1-3H3/b18-15-/t48-/m1/s1

InChI Key

JHXKWAARTHRGDX-WGIOATGOSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Alkyldiacylglycerols

Alternative Parents

Substituents

Alkyldiacylglycerol
Glycerol ether
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Ether
Dialkyl ether
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

Detected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Membrane

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	18.5	Extrapolated

Predicted Properties

Property	Value	Source
logP	10.83	ALOGPS
logP	18.5	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	48	ChemAxon
Refractivity	238.05 m³·mol⁻¹	ChemAxon
Polarizability	105.89 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0kdi-0091060500-88614870042b86e511af	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zi0-0191022100-3a9f65dd453d98645249	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zgi-1692047300-44bf5458ee90138b9a11	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-056r-0090020200-b7effbb462a912512674	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0190020000-3128cf26f5f786560ba0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056u-1190000000-e838cc3817434d9c6c93	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-5260061900-3ac851f5dfeedd7e7996	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05i0-9320027200-cddd91160496b8291933	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06fr-5393021000-9a239387fd0f0342a449	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0070050900-f52862632cbf755c2b33	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05r0-0092040100-c3c5f2da248b8587a439	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056u-0090000000-d79930a2217669fb89c1	View in MoNA

Biological Properties

Cellular Locations

Cell membrane
Membrane

Biospecimen Locations

Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 28965405	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0047769

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

131758611

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Tang C, Zhang K, Zhan T, Zhao Q, Zhang J: Metabolic Characterization of Dairy Cows Treated with Gossypol by Blood Biochemistry and Body Fluid Untargeted Metabolome Analyses. J Agric Food Chem. 2017 Oct 25;65(42):9369-9378. doi: 10.1021/acs.jafc.7b03544. Epub 2017 Oct 17. [PubMed:28965405 ]

Showing metabocard for TG(14:1(9Z)/15:0/o-18:0) (BMDB0062490)

Structure for BMDB0062490 (TG(14:1(9Z)/15:0/o-18:0))