Identification

PhytoHub ID
PHUB000546
Name
4-Sinapoylquinic acid
Systematic Name
Synonyms
Not Available
CAS Number
Not Available
Average Mass
398.364
Monoisotopic Mass
398.121296908
Chemical Formula
C18H22O10
IUPAC Name
1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid
InChI Key
WKRKXTOYTASIOP-NSINOORBSA-N
InChI Identifier
InChI=1S/C18H22O10/c1-26-12-5-9(6-13(27-2)15(12)22)3-4-14(21)28-16-10(19)7-18(25,17(23)24)8-11(16)20/h3-6,10-11,16,19-20,22,25H,7-8H2,1-2H3,(H,23,24)/b4-3+/t10?,11?,16?,18-
SMILES
COC1=CC(\C=C\C(=O)OC2C(O)C[[email protected]](O)(CC2O)C(O)=O)=CC(OC)=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.49e+00 g/l
LogS (ALOGPS)
-2.43
LogP (ALOGPS)
0.28
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
7
Polar Surface Area
162.98
Refractivity
94.1802
Polarizability
39.06639943593915
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.246160427306909
pKa (strongest acidic)
3.379134653903912

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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