precursor

Showing entry for Cyanidin 3-O-xyloside

Identification

PhytoHub ID
PHUB001610
Name
Cyanidin 3-O-xyloside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
419.361
Monoisotopic Mass
419.097273232
Chemical Formula
C20H19O10
IUPAC Name
3-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium
InChI Key
SBBFXSBQYRSIPP-SOAMZJECSA-O
InChI Identifier
InChI=1S/C20H18O10/c21-7-16-17(26)18(27)20(30-16)29-15-6-10-12(24)4-9(22)5-14(10)28-19(15)8-1-2-11(23)13(25)3-8/h1-6,16-18,20-21,26-27H,7H2,(H3-,22,23,24,25)/p+1/t16-,17-,18-,20-/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.06e-01 g/l
LogS (ALOGPS)
-3.05
LogP (ALOGPS)
1.45
Hydrogen Acceptors
10
Hydrogen Donors
7
Rotatable Bond Count
4
Polar Surface Area
173.20999999999998
Refractivity
110.295
Polarizability
40.40742074013784
Formal Charge
1
Physiological Charge
-1
pKa (strongest basic)
-2.9811524252368704
pKa (strongest acidic)
6.388329710176589
Number of Rings
4
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

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-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", "Catechols", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Pentoses", "Primary alcohols", "Secondary alcohols", "Tetrahydrofurans"]
External Descriptor Annotations
Not Available
Substituent Names
["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", "Catechol", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pentose monosaccharide", "Phenol", "Primary alcohol", "Secondary alcohol", "Tetrahydrofuran"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(109.0284058,1.450506349);(133.0495352,1.651075521);(269.0444498,8.633085817);(271.0600999,8.330740306);(273.0757499,2.269525239);(285.0393644,9.238576075);(287.0550145,30.88093182);(289.0706646,3.472567502);(401.0867085,7.208789073);(419.0972732,7.875727885)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(109.0284058,2.886143042);(115.0389705,1.6264113);(123.0440559,2.10720415);(133.0495352,1.96073325);(257.0444498,5.15219607);(259.0600999,13.02026556);(261.0757499,2.72429749);(269.0444498,3.982278549);(271.0600999,8.072020899);(285.0393644,2.718144015);(287.0550145,25.88438281);(289.0706646,9.347462158);(401.0867085,2.090859467)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.00219107,0.6933366268);(43.01784114,1.513936302);(45.0334912,0.7568249101);(51.02292652,0.6862827508);(56.99710569,2.55697145);(59.01275576,0.8225014165);(69.0334912,0.6976024021);(109.0284058,4.217540296);(115.0389705,0.7289745184);(117.0546206,0.8973479732);(121.0284058,7.65561003);(123.0440559,10.15529669);(135.0076704,1.201671797);(137.0233204,5.568408207);(139.0389705,1.71693665);(179.0338851,1.123614784);(211.0389705,0.9398659237);(213.0546206,0.7825104921);(217.0495352,0.7296912238);(227.0338851,3.401203991);(229.0495352,4.372729939);(231.0651853,0.8095833325);(245.0444498,1.212088425);(255.0287997,1.034459838);(255.0651853,1.103892677);(257.0444498,1.956169041);(259.0600999,6.070471141);(269.0444498,5.549842889);(271.0600999,3.185625305);(285.0393644,0.9463725863);(287.0550145,4.130973842)

Food Sources

NameGroup
BlackberryFruit, 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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