precursor

Showing entry for Cyanidin 3-(sinapoyl)(sinapoyl)-diglucoside-5-glucoside

Identification

PhytoHub ID
PHUB000494
Name
Cyanidin 3-(sinapoyl)(sinapoyl)-diglucoside-5-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
1186.063
Monoisotopic Mass
1185.329302364
Chemical Formula
C55H61O29
IUPAC Name
3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-2,4-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}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
LQGKYRAQWXZSQJ-VCMFALRXSA-O
InChI Identifier
InChI=1S/C55H60O29/c1-72-29-10-7-23(51(75-4)44(29)66)8-12-39(61)77-21-37-43(65)47(69)52(84-54-49(71)46(68)42(64)36(82-54)20-76-38(60)11-5-22-13-32(73-2)40(62)33(14-22)74-3)55(83-37)80-34-18-26-30(78-50(34)24-6-9-27(58)28(59)15-24)16-25(57)17-31(26)79-53-48(70)45(67)41(63)35(19-56)81-53/h5-18,35-37,41-43,45-49,52-56,63-65,67-71H,19-21H2,1-4H3,(H4-,57,58,59,60,62,66)/p+1/b12-8+/t35-,36-,37-,41-,42-,43-,45+,46+,47+,48-,49-,52-,53-,54+,55-/m0/s1
SMILES
COC1=CC=C(\C=C\C(=O)OC[C@@H]2O[C@H](OC3=CC4=C(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@@H](O[C@H]3O[C@@H](COC(=O)\C=C\C4=CC(OC)=C(O)C(OC)=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)C(OC)=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.36e-01 g/l
LogS (ALOGPS)
-3.95
LogP (ALOGPS)
2.75
Hydrogen Acceptors
27
Hydrogen Donors
14
Rotatable Bond Count
22
Polar Surface Area
441.2600000000001
Refractivity
289.76520000000005
Polarizability
116.1834974552286
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.685860418065659
pKa (strongest acidic)
6.6461922602129535
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 3-O-6-p-coumaroyl 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", "Anthocyanidin-5-O-glycosides", "Anthocyanidins", "Carbonyl compounds", "Catechols", "Cinnamic acid esters", "Coumaric acids and derivatives", "Dicarboxylic acids and derivatives", "Dimethoxybenzenes", "Disaccharides", "Enoate esters", "Fatty acid esters", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxyphenols", "O-glycosyl compounds", "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-6-p-coumaroyl-glycoside", "Anthocyanidin-3-o-glycoside", "Anthocyanidin-5-o-glycoside", "Anthocyanin", "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", "Dicarboxylic acid or derivatives", "Dimethoxybenzene", "Disaccharide", "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", "Monocyclic benzene moiety", "O-glycosyl compound", "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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