Identification

PhytoHub ID
PHUB000493
Name
Cyanidin 3-(p-coumaroyl)-diglucoside-5-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
919.814
Monoisotopic Mass
919.250264194
Chemical Formula
C42H47O23
IUPAC Name
3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
InChI Key
YIQGOIVRQGYHKC-QNUABCLLSA-O
InChI Identifier
InChI=1S/C42H46O23/c43-13-26-30(50)33(53)36(56)40(62-26)60-24-11-19(46)10-23-20(24)12-25(38(59-23)17-4-7-21(47)22(48)9-17)61-42-39(35(55)31(51)27(14-44)63-42)65-41-37(57)34(54)32(52)28(64-41)15-58-29(49)8-3-16-1-5-18(45)6-2-16/h1-12,26-28,30-37,39-44,50-57H,13-15H2,(H3-,45,46,47,48,49)/p+1/t26-,27+,28+,30-,31+,32+,33+,34-,35-,36-,37+,39+,40-,41-,42+/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=C3C=C(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@H]4O[C@@H](COC(=O)\C=C\C5=CC=C(O)C=C5)[C@H](O)[C@@H](O)[C@@H]4O)C(=[O+]C3=CC(O)=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
7.80e-01 g/l
LogS (ALOGPS)
-3.09
LogP (ALOGPS)
1.19
Hydrogen Acceptors
22
Hydrogen Donors
14
Rotatable Bond Count
14
Polar Surface Area
378.04
Refractivity
222.36380000000008
Polarizability
88.08403270365713
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.678946886908562
pKa (strongest acidic)
6.647419935028555
Number of Rings
7
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Anthocyanins

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavonoid glycosides
Direct Parent Name
Anthocyanidin-5-O-glycosides
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Anthocyanidin-3-O-glycosides", "Anthocyanidins", "Carbonyl compounds", "Catechols", "Cinnamic acid esters", "Coumaric acid esters", "Coumaric acids and derivatives", "Disaccharides", "Enoate esters", "Fatty acid esters", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "O-glycosyl compounds", "Organic cations", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Primary alcohols", "Secondary alcohols", "Styrenes"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Alpha,beta-unsaturated carboxylic ester", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Anthocyanidin-5-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Catechol", "Cinnamic acid ester", "Cinnamic acid or derivatives", "Coumaric acid ester", "Coumaric acid or derivatives", "Disaccharide", "Enoate ester", "Fatty acid ester", "Fatty acyl", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxycinnamic acid or derivatives", "Hydroxyflavonoid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic cation", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Polyol", "Primary alcohol", "Secondary alcohol", "Styrene"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

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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