precursor

Showing entry for 3-Feruloylquinic acid

Identification

PhytoHub ID
PHUB000531
Name
3-Feruloylquinic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
368.3353
Monoisotopic Mass
368.110732238
Chemical Formula
C17H20O9
IUPAC Name
1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid
InChI Key
RAGZUCNPTLULOL-HWKANZROSA-N
InChI Identifier
InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+
SMILES
COC1=C(O)C=CC(\C=C\C(=O)OC2CC(O)(CC(O)C2O)C(O)=O)=C1
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
3.04e+00 g/l
LogS (ALOGPS)
-2.08
LogP (ALOGPS)
0.23
Hydrogen Acceptors
8
Hydrogen Donors
5
Rotatable Bond Count
6
Polar Surface Area
153.74999999999997
Refractivity
87.71700000000001
Polarizability
35.393016073504825
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.231823980915407
pKa (strongest acidic)
3.3306011433051217
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra

Record IDSourceDescriptionView
PM007406ReSpectN/A Spectrum - 35V, [M-H]-View Spectra

Food Sources

NameGroup
ApricotFruit, Drupes PublicationsShow
CoffeeCoffee and coffee products PublicationsShow

Metabolism

No metabolism information available

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