Showing Compound sinapoyl-(S)-malate (FDB031175)

Record Information

Version

1.0

Creation date

2015-05-07 21:13:34 UTC

Update date

2019-11-26 03:22:10 UTC

Primary ID

FDB031175

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

sinapoyl-(S)-malate

Description

Sinapoyl-(s)-malate belongs to coumaric acids and derivatives class of compounds. Those are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Sinapoyl-(s)-malate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Sinapoyl-(s)-malate can be found in a number of food items such as pot marjoram, common bean, boysenberry, and tinda, which makes sinapoyl-(s)-malate a potential biomarker for the consumption of these food products.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 2 of 2 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.95 g/L	ALOGPS
logP	1.02	ALOGPS
logP	0.54	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	145.25 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	101.02 m³·mol⁻¹	ChemAxon
Polarizability	31.53 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H14O9

IUPAC name

4-[4-(2-carboxylatoeth-1-en-1-yl)-2,6-dimethoxyphenoxy]-3-hydroxy-4-oxobutanoate

InChI Identifier

InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-2

InChI Key

SVOZVFTXNDIEBH-UHFFFAOYSA-L

Isomeric SMILES

COC1=CC(C=CC([O-])=O)=CC(OC)=C1OC(=O)C(O)CC([O-])=O

Average Molecular Weight

338.269

Monoisotopic Molecular Weight

338.064879191

Classification

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid
Phenol ester
Dimethoxybenzene
M-dimethoxybenzene
Tricarboxylic acid or derivatives
Phenoxy compound
Anisole
Phenol ether
Styrene
Methoxybenzene
Fatty acid ester
Alkyl aryl ether
Beta-hydroxy acid
Hydroxy acid
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Ether
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Organic anion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

a small molecule (SINAPOYL-S-MALATE )

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	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

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

Not Available

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

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 sinapoyl-(S)-malate (FDB031175)

Structure for FDB031175 (sinapoyl-(S)-malate)