Showing Compound Glycerol tripentadecanoate (FDB003116)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:39 UTC

Update date

2018-05-28 22:16:49 UTC

Primary ID

FDB003116

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Glycerol tripentadecanoate

Description

TG(15:0/15:0/15:0) 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(15:0/15:0/15:0) is made up of one pentadecanoyl(R1), one pentadecanoyl(R2), and one pentadecanoyl(R3).

CAS Number

30719-27-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,2,3-Propanetriyl tripentadecanoate, 9ci	HMDB
1,2,3-Propanetriyl tripentadecanoate, 9CI	db_source
1-Pentadecanoyl-2-pentadecanoyl-3-pentadecanoyl-glycerol	HMDB
Glycerol tripentadecanoate	HMDB
TAG(15:0/15:0/15:0)	HMDB
TAG(45:0)	HMDB
TG(15:0/15:0/15:0)	Lipid Annotator
TG(45:0)	HMDB
Tracylglycerol(15:0/15:0/15:0)	HMDB
Tracylglycerol(45:0)	HMDB

Showing 1 to 10 of 14 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.2e-05 g/L	ALOGPS
logP	10.49	ALOGPS
logP	17.59	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	47	ChemAxon
Refractivity	227.49 m³·mol⁻¹	ChemAxon
Polarizability	103.32 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C48H92O6

IUPAC name

1,3-bis(pentadecanoyloxy)propan-2-yl pentadecanoate

InChI Identifier

InChI=1S/C48H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46(49)52-43-45(54-48(51)42-39-36-33-30-27-24-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h45H,4-44H2,1-3H3

InChI Key

CLJLWABDLPQTHL-UHFFFAOYSA-N

Isomeric SMILES

[H]C(COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC

Average Molecular Weight

765.2405

Monoisotopic Molecular Weight

764.689390676

Classification

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

Triacylglycerols (LMGL03012621 )

Ontology

Physiological effect

Health effect:

Health condition:

Metabolism and nutrition disorders:

Obesity

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Cell and elements:

Extracellular

Tissue and substructures:

Adipose tissue

Subcellular:

Biofluid and excreta:

Blood

Process

Naturally occurring process:

Biological process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Multicellular process:

Inflammatory response

Biochemical process:

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 75.34%; H 12.12%; O 12.54%	DFC
Melting Point	Mp 55°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000900-a4d2ee80ca7c3e155be8	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000900-a4d2ee80ca7c3e155be8	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xr-0000090700-4cb3298a98e089c7d2bc	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000900-ff24e7a6b2a2a0f76d7f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000900-ff24e7a6b2a2a0f76d7f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xr-0010090700-d133131a2b3111baa7bc	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000900-a70bfb7c161cdcd59cc2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000900-a70bfb7c161cdcd59cc2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0000000900-a70bfb7c161cdcd59cc2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000900-d67d8405be9ea658402f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000900-d67d8405be9ea658402f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00i2-0090090900-07ba1451081a5da98b97	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-5020044900-b55b7753908e26369dfb	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05i0-9151026200-9c423367b82b94498875	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0059-3294012000-33f66fdba750a257e26e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03k9-0060070900-456a89ea9bc145e36707	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01bc-0090020000-e218fcc14e2c31bd4c9a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mo-0190020000-2fb46252533ef29d81d8	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

3496974

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

4290702

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB42989

CRC / DFC (Dictionary of Food Compounds) ID

CRH16-A:CRH16-A

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

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Name	Gene Name	UniProt ID
2-acylglycerol O-acyltransferase 1	MOGAT1	Q96PD6
2-acylglycerol O-acyltransferase 2	MOGAT2	Q3SYC2
2-acylglycerol O-acyltransferase 3	MOGAT3	Q86VF5
Apolipoprotein A-I	APOA1	P02647
Apolipoprotein B-100	APOB	P04114
Apolipoprotein E	APOE	P02649
Carnitine O-palmitoyltransferase 1, liver isoform	CPT1A	P50416
Carnitine O-palmitoyltransferase 1, muscle isoform	CPT1B	Q92523
Carnitine O-palmitoyltransferase 2, mitochondrial	CPT2	P23786
Diacylglycerol O-acyltransferase 1	DGAT1	O75907