Identification

PhytoHub ID
PHUB000535
Name
3-Sinapoylquinic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
398.364
Monoisotopic Mass
398.121296908
Chemical Formula
C18H22O10
IUPAC Name
1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid
InChI Key
DTJWTKVKHOJHJK-ONEGZZNKSA-N
InChI Identifier
InChI=1S/C18H22O10/c1-26-11-5-9(6-12(27-2)16(11)22)3-4-14(20)28-13-8-18(25,17(23)24)7-10(19)15(13)21/h3-6,10,13,15,19,21-22,25H,7-8H2,1-2H3,(H,23,24)/b4-3+
SMILES
COC1=CC(\C=C\C(=O)OC2CC(O)(CC(O)C2O)C(O)=O)=CC(OC)=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.50e+00 g/l
LogS (ALOGPS)
-2.42
LogP (ALOGPS)
0.29
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
7
Polar Surface Area
162.98
Refractivity
94.18019999999999
Polarizability
38.39254548732613
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.2318239809154075
pKa (strongest acidic)
3.302686545538691
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Alcohols and polyols
Direct Parent Name
Quinic acids and derivatives
Alternative Parent Names
["Alkyl aryl ethers", "Alpha hydroxy acids and derivatives", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Cinnamic acid esters", "Coumaric acids and derivatives", "Cyclohexanols", "Dicarboxylic acids and derivatives", "Dimethoxybenzenes", "Enoate esters", "Fatty acid esters", "Hydrocarbon derivatives", "Methoxyphenols", "Organic oxides", "Phenoxy compounds", "Polyols", "Styrenes", "Tertiary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["Alkyl aryl ether", "Alpha,beta-unsaturated carboxylic ester", "Alpha-hydroxy acid", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Cinnamic acid ester", "Cinnamic acid or derivatives", "Coumaric acid or derivatives", "Cyclohexanol", "Dicarboxylic acid or derivatives", "Dimethoxybenzene", "Enoate ester", "Ether", "Fatty acid ester", "Fatty acyl", "Hydrocarbon derivative", "Hydroxy acid", "Hydroxycinnamic acid or derivatives", "M-dimethoxybenzene", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Phenol", "Phenol ether", "Phenoxy compound", "Polyol", "Quinic acid", "Secondary alcohol", "Styrene", "Tertiary alcohol"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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