ContaminantDB: 4-coumaroyl-3',4'-dihydroxyphenyllactate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-27 01:47:27 UTC

Update Date

2016-11-09 01:22:35 UTC

Accession Number

CHEM042017

Identification

Common Name

4-coumaroyl-3',4'-dihydroxyphenyllactate

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-{3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl}benzen-1-olic acid	Generator
4-Coumaroyl-3',4'-dihydroxyphenyllactic acid	Generator

Chemical Formula

C₁₈H₁₅O₇

Average Molecular Mass

343.312 g/mol

Monoisotopic Mass

343.082 g/mol

CAS Registry Number

Not Available

IUPAC Name

3-(3,4-dihydroxyphenyl)-2-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoate

Traditional Name

3-(3,4-dihydroxyphenyl)-2-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoate

SMILES

OC1=CC=C(C=CC(=O)OC(CC2=CC(O)=C(O)C=C2)C([O-])=O)C=C1

InChI Identifier

InChI=1S/C18H16O7/c19-13-5-1-11(2-6-13)4-8-17(22)25-16(18(23)24)10-12-3-7-14(20)15(21)9-12/h1-9,16,19-21H,10H2,(H,23,24)/p-1

InChI Key

KIMHJUCTTIEANQ-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acid esters

Alternative Parents

Substituents

Coumaric acid ester
Coumaric acid or derivatives
Cinnamic acid ester
3-phenylpropanoic-acid
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic anion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

a small molecule (CPD-6978 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	2.85	ALOGPS
logP	3.31	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	127.12 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	99.81 m³·mol⁻¹	ChemAxon
Polarizability	33.02 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01tc-0915000000-0adb8c1e3334649399bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-0900000000-eb9b459220dec078310f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0292-0900000000-7623382c00eba1ebc5a1	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0304172

FooDB ID

FDB030491

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

4-coumaroyl-3',4'-dihydroxyphenyllactate (CHEM042017)

Structure for CHEM042017: 4-coumaroyl-3',4'-dihydroxyphenyllactate