metabolite

Showing entry for Dihydrochlorogenic acid

Identification

PhytoHub ID
PHUB002606
Name
Dihydrochlorogenic acid
Systematic Name
3-O-(3-(3,4-dihydroxyphenyl)-propanoyl)-quinic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
356.327
Monoisotopic Mass
356.110732224
Chemical Formula
C16H20O9
IUPAC Name
(1S,3R,4R,5R)-3-{[3-(3,4-dihydroxyphenyl)propanoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
InChI Key
RLGFSACCIOSKQS-NCZKRNLISA-N
InChI Identifier
InChI=1S/C16H20O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1,3,5,11-12,14,17-19,21,24H,2,4,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1
SMILES
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)CCC2=CC=C(O)C(O)=C2)[C@@H]1O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.24e+00 g/l
LogS (ALOGPS)
-1.92
LogP (ALOGPS)
-0.23
Hydrogen Acceptors
8
Hydrogen Donors
6
Rotatable Bond Count
6
Polar Surface Area
164.75
Refractivity
82.14139999999999
Polarizability
34.04757033487442
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.2318165673658075
pKa (strongest acidic)
3.4040520429071566
Number of Rings
2
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
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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