precursor

Showing entry for 4-O-Caffeoyl-1,5-quinide

Identification

PhytoHub ID
PHUB002512
Name
4-O-Caffeoyl-1,5-quinide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
336.296
Monoisotopic Mass
336.084517475
Chemical Formula
C16H16O8
IUPAC Name
1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
InChI Key
BMSNCTFPYHTXGU-DUXPYHPUNA-N
InChI Identifier
InChI=1/C16H16O8/c17-9-3-1-8(5-10(9)18)2-4-13(20)24-14-11(19)6-16(22)7-12(14)23-15(16)21/h1-5,11-12,14,17-19,22H,6-7H2/b4-2+
SMILES
[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OC1C2CC(O)(CC1O)C(=O)O2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.71e+00 g/l
LogS (ALOGPS)
-2.09
LogP (ALOGPS)
0.20
Hydrogen Acceptors
6
Hydrogen Donors
4
Rotatable Bond Count
4
Polar Surface Area
133.52
Refractivity
79.74249999999999
Polarizability
32.233145450066395
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.2468774105273144
pKa (strongest acidic)
9.208140363085006
Number of Rings
3
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

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
CoffeeCoffee and coffee products PublicationsShow

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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