Showing Compound Calcium stearoyl 2-lactylate (FDB017059)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:49 UTC

Update date

2018-05-29 01:29:30 UTC

Primary ID

FDB017059

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Calcium stearoyl 2-lactylate

Description

calcium 2-{[2-(octadecanoyloxy)propanoyl]oxy}propanoate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on calcium 2-{[2-(octadecanoyloxy)propanoyl]oxy}propanoate.

CAS Number

5793-94-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Calcium 2-{[2-(octadecanoyloxy)propanoyl]oxy}propanoic acid	Generator
Calcium alpha-(alpha-(stearoyloxy)propionyloxy)propionate	biospider
Calcium stearoyl 2-lactylate	db_source
Calcium stearoyl 2-lactylic acid	Generator
Calcium stearoyl lactylate	biospider
Calcium stearoyl-2-lactylate	biospider
Calcium verate	biospider
Stearic acid, ester with lactate of lactic acid, ca salt	biospider
Stearoyl-2-lactylic acid	biospider

Showing 1 to 9 of 9 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.3e-05 g/L	ALOGPS
logP	7.98	ALOGPS
logP	7.53	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	92.73 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	127.82 m³·mol⁻¹	ChemAxon
Polarizability	52.08 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

C24H43CaO6

IUPAC name

calcium 2-{[2-(octadecanoyloxy)propanoyl]oxy}propanoate

InChI Identifier

InChI=1S/C24H44O6.Ca/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h20-21H,4-19H2,1-3H3,(H,26,27);/q;+2/p-1

InChI Key

CXVNZMXOIVDHCC-UHFFFAOYSA-M

Isomeric SMILES

[Ca++].CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C([O-])=O

Average Molecular Weight

467.673

Monoisotopic Molecular Weight

467.268555263

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
Fatty acid ester
Fatty acyl
Carboxylic acid salt
Carboxylic acid ester
Organic calcium salt
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Carbonyl group
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

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 64.40%; H 9.68%; Ca 4.48%; O 21.45%	DFC
Melting Point	Not Available
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	splash10-014i-0000900000-906d6d930dbbd1ae2b91	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000900000-906d6d930dbbd1ae2b91	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000900000-906d6d930dbbd1ae2b91	2019-02-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

22037

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

KOO02-R:KVY52-B

EAFUS ID

486

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

No data available in table

Showing 0 to 0 of 0 entries

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 Calcium stearoyl 2-lactylate (FDB017059)

Structure for FDB017059 (Calcium stearoyl 2-lactylate)