PhytoHub: Showing entry for 5-Caffeoylquinic acid-4'-sulfate

5-Caffeoylquinic acid-4'-sulfate

Identification

PhytoHub ID

PHUB002473

Name

5-Caffeoylquinic acid-4'-sulfate

Systematic Name

5-Caffeoylquinic acid-4'-sulfate

Synonyms

Not Available

CAS Number

Not Available

Average Mass

434.37

Monoisotopic Mass

434.051897194

Chemical Formula

C₁₆H₁₈O₁₂S

IUPAC Name

(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-[3-hydroxy-4-(sulfooxy)phenyl]prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

InChI Key

CIGLQYYFCGRIAU-PKDAUIPSSA-N

InChI Identifier

InChI=1S/C16H18O12S/c17-9-5-8(1-3-11(9)28-29(24,25)26)2-4-13(19)27-12-7-16(23,15(21)22)6-10(18)14(12)20/h1-5,10,12,14,17-18,20,23H,6-7H2,(H,21,22)(H,24,25,26)/b4-2+/t10-,12-,14-,16+/m1/s1

SMILES

O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(OS(O)(=O)=O)C=C2)[C@@H]1O)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 3.77e+00 g/l
LogS (ALOGPS): -2.06
LogP (ALOGPS): -0.96
Hydrogen Acceptors: 10
Hydrogen Donors: 6
Rotatable Bond Count: 7
Polar Surface Area: 208.11999999999998
Refractivity: 93.22649999999996
Polarizability: 39.614252518369625
Formal Charge: 0
Physiological Charge: -2
pKa (strongest basic): -3.2318239809154075
pKa (strongest acidic): -2.352446732380796
Number of Rings: 2
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Coffee Chlorogenic acids	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

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

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Coffee Chlorogenic acids		5-Caffeoylquinic acid-4'-sulfate	human	plasma	host-gut microbiota co-metabolite	1h-3h	<20 nmol/L	Not Available	C₁₆H₁₈O₁₂S	434.051897194	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 5-Caffeoylquinic acid-4'-sulfate