precursor

Showing entry for 1-Caffeoylquinic acid

Identification

PhytoHub ID
PHUB000514
Name
1-Caffeoylquinic acid
Synonyms
  • Pseudochlorogenic acid
CAS Number
Not Available
Average Mass
354.3087
Monoisotopic Mass
354.095082174
Chemical Formula
C16H18O9
IUPAC Name
1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylic acid
InChI Key
GWTUHAXUUFROTF-DUXPYHPUSA-N
InChI Identifier
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+
SMILES
OC1CC(CC(O)C1O)(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
3.38e+00 g/l
LogS (ALOGPS)
-2.02
LogP (ALOGPS)
0.18
Hydrogen Acceptors
8
Hydrogen Donors
6
Rotatable Bond Count
5
Polar Surface Area
164.74999999999997
Refractivity
83.2347
Polarizability
33.256711020564
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.231845276968288
pKa (strongest acidic)
3.2096099169934798
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra

No spectra information available

Food Sources

NameGroup
Sweet cherryFruit, Drupes PublicationsShow

Metabolism

No metabolism information available

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