Identification

PhytoHub ID
PHUB000497
Name
Cyanidin 3-(sinapoyl)-triglucoside-5-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
1142.007
Monoisotopic Mass
1141.324216984
Chemical Formula
C50H61O30
IUPAC Name
3-{[(2R,3S,4R,5R,6S)-3-{[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-2,4-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
InChI Key
PSXOXXIHLFWCTA-MIAYFPRTSA-O
InChI Identifier
InChI=1S/C50H60O30/c1-69-23-7-4-17(44(70-2)35(23)61)5-8-31(57)71-16-30-34(60)38(64)41(67)48(78-30)79-45-36(62)29(15-53)76-49(42(45)68)80-46-39(65)33(59)28(14-52)77-50(46)74-26-12-20-24(72-43(26)18-3-6-21(55)22(56)9-18)10-19(54)11-25(20)73-47-40(66)37(63)32(58)27(13-51)75-47/h3-12,27-30,32-34,36-42,45-53,58-60,62-68H,13-16H2,1-2H3,(H3-,54,55,56,61)/p+1/b8-5+/t27-,28-,29-,30-,32-,33-,34-,36-,37+,38+,39+,40-,41-,42-,45+,46-,47-,48+,49+,50-/m0/s1
SMILES
COC1=CC=C(\C=C\C(=O)OC[C@@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](CO)O[C@H](O[C@@H]4[C@@H](OC5=CC6=C(O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)C=C(O)C=C6[O+]=C5C5=CC=C(O)C(O)=C5)O[C@@H](CO)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
2.46e+00 g/l
LogS (ALOGPS)
-2.68
LogP (ALOGPS)
0.74
Hydrogen Acceptors
29
Hydrogen Donors
17
Rotatable Bond Count
19
Polar Surface Area
475.65000000000015
Refractivity
267.7035000000001
Polarizability
108.19270567436945
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.685841193231655
pKa (strongest acidic)
6.647181574865453
Number of Rings
8
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", "Alkyl aryl ethers", "Anisoles", "Anthocyanidin-3-O-glycosides", "Anthocyanidins", "Carbonyl compounds", "Catechols", "Cinnamic acid esters", "Coumaric acids and derivatives", "Dimethoxybenzenes", "Enoate esters", "Fatty acid esters", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxyphenols", "Monocarboxylic acids and derivatives", "O-glycosyl compounds", "Oligosaccharides", "Organic cations", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Phenoxy compounds", "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", "Alkyl aryl ether", "Alpha,beta-unsaturated carboxylic ester", "Anisole", "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 or derivatives", "Dimethoxybenzene", "Enoate ester", "Ether", "Fatty acid ester", "Fatty acyl", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxycinnamic acid or derivatives", "Hydroxyflavonoid", "M-dimethoxybenzene", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "O-glycosyl compound", "Oligosaccharide", "Organic cation", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "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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