precursor

Showing entry for Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside)

Identification

PhytoHub ID
PHUB001602
Name
Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
697.574
Monoisotopic Mass
697.161055263
Chemical Formula
C30H33O19
IUPAC Name
3-{[(2S,3S,4S,5R,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,5-dihydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium
InChI Key
RLENKWQMUNAYFI-YSNKQLGASA-O
InChI Identifier
InChI=1S/C30H32O19/c31-8-18-22(39)24(41)25(42)29(47-18)49-28-23(40)19(9-44-21(38)7-20(36)37)48-30(26(28)43)46-17-6-12-14(34)4-11(32)5-16(12)45-27(17)10-1-2-13(33)15(35)3-10/h1-6,18-19,22-26,28-31,39-43H,7-9H2,(H4-,32,33,34,35,36,37)/p+1/t18-,19-,22+,23-,24+,25-,26+,28+,29+,30-/m1/s1
SMILES
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.30e+00 g/l
LogS (ALOGPS)
-2.75
LogP (ALOGPS)
0.83
Hydrogen Acceptors
18
Hydrogen Donors
11
Rotatable Bond Count
11
Polar Surface Area
315.96
Refractivity
164.16640000000004
Polarizability
65.43803038504247
Formal Charge
1
Physiological Charge
-2
pKa (strongest basic)
-3.6786216345400935
pKa (strongest acidic)
3.232713206752682
Number of Rings
5
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-3-O-glycosides
Alternative Parent Names
["1,3-dicarbonyl compounds", "1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Anthocyanidins", "Benzene and substituted derivatives", "Carboxylic acid esters", "Carboxylic acids", "Catechols", "Dicarboxylic acids and derivatives", "Disaccharides", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic cations", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1,3-dicarbonyl compound", "1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Catechol", "Dicarboxylic acid or derivatives", "Disaccharide", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic cation", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Primary alcohol", "Secondary alcohol"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
OnionVegetables, Onion-family 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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