Identification

PhytoHub ID
PHUB000535
Name
3-Sinapoylquinic acid
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
38.17901066672739
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.231823980915407
pKa (strongest acidic)
3.302686545538691
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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