PhytoHub: Showing entry for Cyanidin 3-O-arabinoside

Cyanidin 3-O-arabinoside

Identification

PhytoHub ID

PHUB000499

Name

Cyanidin 3-O-arabinoside

Synonyms

Not Available

CAS Number

Not Available

Average Mass

419.361

Monoisotopic Mass

419.097273232

Chemical Formula

C₂₀H₁₉O₁₀

IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

InChI Key

KUCVMQMKRICXJC-FEUVXWNVSA-O

InChI Identifier

InChI=1S/C20H18O10/c21-9-4-12(23)10-6-16(30-20-18(27)17(26)14(25)7-28-20)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h1-6,14,17-18,20,25-27H,7H2,(H3-,21,22,23,24)/p+1/t14-,17-,18+,20+/m0/s1

SMILES

O[C@H]1CO[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O

Structure

MOL SDF PDB SMILES InChI

Calculated Properties

Solubility (ALOGPS): 4.56e-01 g/l
LogS (ALOGPS): -3.00
LogP (ALOGPS): 1.37
Hydrogen Acceptors: 10
Hydrogen Donors: 7
Rotatable Bond Count: 3
Polar Surface Area: 173.20999999999998
Refractivity: 110.295
Polarizability: 39.998383212397954
Formal Charge: 1
Physiological Charge: 0
pKa (strongest basic): -3.52659856908344
pKa (strongest acidic): 6.388332879836749

External Links

No external links

Taxonomy

Family: Polyphenols
Class: Flavonoids
Sub-class: Anthocyanins

Spectra

Record ID	Source	Description	View
PR100451	MassBank	LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified	View Spectra
PR100909	MassBank	LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified	View Spectra

Food Sources

	Name	Group
	American cranberry	Fruit, Berries	Publications	Show

Metabolism

No metabolism information available

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Showing entry for Cyanidin 3-O-arabinoside