precursor

Showing entry for Caffeoyl glucose

Identification

PhytoHub ID
PHUB000578
Name
Caffeoyl glucose
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
342.3
Monoisotopic Mass
342.09508216
Chemical Formula
C15H18O9
IUPAC Name
(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
InChI Key
WQSDYZZEIBAPIN-SKTDOXOGSA-N
InChI Identifier
InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m0/s1
SMILES
OC[C@@H]1O[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.98e+00 g/l
LogS (ALOGPS)
-1.69
LogP (ALOGPS)
-0.70
Hydrogen Acceptors
8
Hydrogen Donors
6
Rotatable Bond Count
5
Polar Surface Area
156.91
Refractivity
79.45290000000001
Polarizability
32.60402378295032
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9810938220288765
pKa (strongest acidic)
9.207991379995423
Number of Rings
2
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Cinnamic acids and derivatives
Super-class
Phenylpropanoids and polyketides
Sub-class
Hydroxycinnamic acids and derivatives
Direct Parent Name
Hydroxycinnamic acid glycosides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acetals", "Carbonyl compounds", "Catechols", "Coumaric acids and derivatives", "Enoate esters", "Fatty acid esters", "Hexoses", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "O-cinnamoyl glycosides", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Styrenes"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Acetal", "Alcohol", "Alpha,beta-unsaturated carboxylic ester", "Aromatic heteromonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Catechol", "Cinnamic acid ester", "Coumaric acid or derivatives", "Enoate ester", "Fatty acid ester", "Fatty acyl", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxycinnamic acid glycoside", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "O-cinnamoyl glycoside", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Primary alcohol", "Secondary alcohol", "Styrene"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
BlackcurrantFruit, Berries PublicationsShow

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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