PhytoHub: Showing entry for Neochlorogenic acid

Neochlorogenic acid

Identification

PhytoHub ID

PHUB000625

Name

Neochlorogenic acid

Systematic Name

Not Available

Synonyms

3-Caffeoylquinic acid

CAS Number

Not Available

Average Mass

354.311

Monoisotopic Mass

354.09508216

Chemical Formula

C₁₆H₁₈O₉

IUPAC Name

3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

InChI Key

CWVRJTMFETXNAD-DUXPYHPUSA-N

InChI Identifier

InChI=1S/C16H18O9/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/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+

SMILES

[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OC1CC(O)(CC(O)C1O)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 3.44e+00 g/l
LogS (ALOGPS): -2.01
LogP (ALOGPS): 0.17
Hydrogen Acceptors: 8
Hydrogen Donors: 6
Rotatable Bond Count: 5
Polar Surface Area: 164.74999999999997
Refractivity: 83.23469999999999
Polarizability: 33.92029446068079
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.2318239809154075
pKa (strongest acidic): 3.3338531471838464
Number of Rings: 2
Rule of Five: No
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Phenolic acids
Sub-class: Hydroxycinnamic acids

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

	Name	Group
	Apricot	Fruit, Drupes	Publications	Show
	Sweet cherry	Fruit, Drupes	Publications	Show

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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Showing entry for Neochlorogenic acid