Milk Composition Database: Showing metabocard for TG(14:0/15:0/18:1(11Z)) (BMDB0063695)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-02-10 19:46:37 UTC

Update Date

2020-04-22 15:54:47 UTC

MCDB ID

BMDB0063695

Secondary Accession Numbers

BMDB63695

Metabolite Identification

Common Name

TG(14:0/15:0/18:1(11Z))

Description

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Myristoyl-2-pentadecanoyl-3-vaccenoyl-glycerol	HMDB
1-Tetradecanoyl-2-pentadecanoyl-3-(11Z-octadecenoyl)-glycerol	HMDB
TAG(14:0/15:0/18:1)	HMDB
TAG(47:1)	HMDB
TG(14:0/15:0/18:1)	HMDB
TG(47:1)	HMDB
Tracylglycerol(14:0/15:0/18:1)	HMDB
Tracylglycerol(47:1)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(14:0/15:0/18:1(11Z))	Lipid Annotator

Chemical Formula

C₅₀H₉₄O₆

Average Molecular Weight

791.296

Monoisotopic Molecular Weight

790.705040747

IUPAC Name

(2S)-2-(pentadecanoyloxy)-3-(tetradecanoyloxy)propyl (11Z)-octadec-11-enoate

Traditional Name

(2S)-2-(pentadecanoyloxy)-3-(tetradecanoyloxy)propyl (11Z)-octadec-11-enoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C50H94O6/c1-4-7-10-13-16-19-22-24-25-26-29-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-28-23-20-17-14-11-8-5-2/h19,22,47H,4-18,20-21,23-46H2,1-3H3/b22-19-/t47-/m0/s1

InChI Key

ZRADZZUWHHIFJP-KWLHUJJFSA-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

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	10.58	ALOGPS
logP	18.12	ChemAxon
logS	-7.8	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	48	ChemAxon
Refractivity	237.81 m³·mol⁻¹	ChemAxon
Polarizability	105.29 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000090-12912d15980746b58197	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000090-12912d15980746b58197	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0btd-0000090200-f11f57d462813633da82	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-06v3-0090010100-d3aca49baa47827f5c10	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-0090000000-d1956e4c3b1a3b192c95	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0563-2190000000-c7c5ecb916c93426491f	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002f-3240040900-b274d0fb9348bf0b7aea	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05ds-9240112400-39d8f87bbe891dbcb5f7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004m-5592202000-b5f9d1995ce96f0cd82f	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000090-be4ff035dc94ff9fc802	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000090-be4ff035dc94ff9fc802	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0di4-0010090200-bbe4c81eeb5c86bffeab	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000090-532f9642a996afa8e624	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000090-532f9642a996afa8e624	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0000000090-532f9642a996afa8e624	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090060700-e0d99cb059bf5f0587dc	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0091010000-54e6e1b3043ffffcf5e6	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05q9-0191000000-c955130b74d4bbec7dba	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000900-5d2e92c0b4ae4bd1276d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000900-5d2e92c0b4ae4bd1276d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0vik-0040090400-772078b0ba8265a1a10d	2021-09-24	View Spectrum

Concentrations

Status	Value		Reference	Details
Detected but not Quantified	Not Applicable		PMID: 11556330	details

External Links

HMDB ID

HMDB0042100

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

131753246

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(14:0/15:0/18:1(11Z)) (BMDB0063695)

Structure for BMDB0063695 (TG(14:0/15:0/18:1(11Z)))