metabolite

Showing entry for Dehydroxy-chlorogenic acid

Identification

PhytoHub ID
PHUB002605
Name
Dehydroxy-chlorogenic acid
Systematic Name
3-O-(3-hydroxycinnamoyl)-quinic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
338.312
Monoisotopic Mass
338.10016754
Chemical Formula
C16H18O8
IUPAC Name
(1R,3S,4S,5S)-1,3,4-trihydroxy-5-{[(2E)-3-(3-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid
InChI Key
SQGGFUJWLVAPFS-OHAJBOIKSA-N
InChI Identifier
InChI=1S/C16H18O8/c17-10-3-1-2-9(6-10)4-5-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b5-4+/t11-,12-,14-,16+/m0/s1
SMILES
O[C@H]1C[C@@](O)(C[C@H](OC(=O)\C=C\C2=CC=CC(O)=C2)[C@H]1O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.91e+00 g/l
LogS (ALOGPS)
-1.94
LogP (ALOGPS)
0.14
Hydrogen Acceptors
7
Hydrogen Donors
5
Rotatable Bond Count
5
Polar Surface Area
144.52
Refractivity
81.2538
Polarizability
32.49351142175758
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.2318239809154075
pKa (strongest acidic)
3.3406302943561035
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Cinnamic acids

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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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