ContaminantDB: Feruloylquinic acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:42:18 UTC

Update Date

2016-11-09 01:18:11 UTC

Accession Number

CHEM025961

Identification

Common Name

Feruloylquinic acid

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid	Generator
Feruloylquinate	Generator

Chemical Formula

C₁₇H₂₀O₉

Average Molecular Mass

368.338 g/mol

Monoisotopic Mass

368.111 g/mol

CAS Registry Number

Not Available

IUPAC Name

3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate

Traditional Name

3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate

SMILES

COC1=CC(C=CC(=O)OC(=O)C2(O)CC(O)C(O)C(O)C2)=CC=C1O

InChI Identifier

InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-16(23)17(24)7-11(19)15(22)12(20)8-17/h2-6,11-12,15,18-20,22,24H,7-8H2,1H3

InChI Key

MOKUYUICRPXHER-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Quinic acids and derivatives

Alternative Parents

Substituents

Quinic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Styrene
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Cyclohexanol
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Carboxylic acid anhydride
Tertiary alcohol
Secondary alcohol
Polyol
Carboxylic acid derivative
Ether
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	3.09 g/L	ALOGPS
logP	0.06	ALOGPS
logP	-0.65	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.86	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	88 m³·mol⁻¹	ChemAxon
Polarizability	35.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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, Positive	splash10-004i-0903000000-a1eb3a65a0c58a22debc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0901000000-099f5ae33019e6c41ed5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056r-1900000000-3429b2d9897941bc1e3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0902000000-ac4aeffef5a807bcaeff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00bd-0911000000-3fe4f1a7721118117fd8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002b-2900000000-5cd37740768e4a6ba3bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0159-0309000000-ea153f4dcce6de93fa08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1900000000-e000c30688cd31e0d062	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004j-9510000000-b725e0cb443cab439bf0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014l-0907000000-2efc6d6e9de9e182b523	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-0953000000-ff75b95c2ad7dfd99677	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00m0-3921000000-71245c353f8b20ed3b89	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

HMDB0302684

FooDB ID

FDB005768

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

Feruloylquinic acid (CHEM025961)

Structure for CHEM025961: Feruloylquinic acid