Showing Compound Stearyl monoglyceridyl citrate (FDB010327)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:04 UTC

Update date

2018-05-28 23:27:32 UTC

Primary ID

FDB010327

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Stearyl monoglyceridyl citrate

Description

Stearyl monoglyceridyl citrate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Stearyl monoglyceridyl citrate is a weakly acidic compound (based on its pKa).

CAS Number

55840-13-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3-(Carboxymethyl)-3-hydroxypentanedioate	Not Available
Acidan	HMDB
Acidan N 12	HMDB
Axol LC	HMDB
Glycerin monostearate citrate	HMDB
Glycerol stearate citrate	HMDB
Monostearin citrate	HMDB
octadecanoate	Not Available
Poem K 30	HMDB
propane-1,2,3-triol	Not Available

Showing 1 to 10 of 13 entries

Predicted Properties

Property	Value	Source
logP	7.15	ChemAxon
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	86.29 m³·mol⁻¹	ChemAxon
Polarizability	38.64 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

C28H54O12

IUPAC name

3-(carboxymethyl)-3-hydroxypentanedioic acid; octadecanoic acid; propane-1,2,3-triol

InChI Identifier

InChI=1S/C18H36O2.C7H10O7.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-4(9)1-7(14,2-5(10)11)3-6(12)13;4-1-3(6)2-5/h2-17H2,1H3,(H,19,20);14H,1-3H2,(H,8,9)(H,10,11)(H,12,13);3-6H,1-2H2

InChI Key

HFJHNGKIVAKCIW-UHFFFAOYSA-N

Isomeric SMILES

OCC(O)CO.OC(=O)CC(O)(CC(O)=O)CC(O)=O.CCCCCCCCCCCCCCCCCC(O)=O

Average Molecular Weight

582.7212

Monoisotopic Molecular Weight

582.361527192

Classification

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Sugar alcohol
Tertiary alcohol
Secondary alcohol
Polyol
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological 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	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Stearyl monoglyceridyl citrate, TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0q4u-9280000000-1487e8921bcecbde6458	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000090000-b82d13e9b4547090af06	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000090000-b82d13e9b4547090af06	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000090000-b82d13e9b4547090af06	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000090000-2b3da9a6354c998acd1d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0000090000-2b3da9a6354c998acd1d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0000090000-2b3da9a6354c998acd1d	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55946

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

62110

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32522

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

3545

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

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Stearyl monoglyceridyl citrate (FDB010327)

Structure for FDB010327 (Stearyl monoglyceridyl citrate)