PhytoHub: Showing entry for Cyanidin 3-O-rutinoside

Cyanidin 3-O-rutinoside

Identification

PhytoHub ID

PHUB000504

Name

Cyanidin 3-O-rutinoside

Synonyms

Cyanidin 3-rhamnoglucoside

CAS Number

Not Available

Average Mass

595.529

Monoisotopic Mass

595.165746718

Chemical Formula

C₂₇H₃₁O₁₅

IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,5R)-3,4,5-trihydroxy-6-({[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

InChI Key

USNPULRDBDVJAO-NNWGXVDZSA-O

InChI Identifier

InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9?,18?,19-,20+,21-,22?,23?,24?,26+,27+/m1/s1

SMILES

CC1O[C@H](OCC2O[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(O)C(O)[C@H]2O)C(O)[C@H](O)[C@@H]1O

Structure

MOL SDF PDB SMILES InChI

Calculated Properties

Solubility (ALOGPS): 8.95e-01 g/l
LogS (ALOGPS): -2.85
LogP (ALOGPS): 0.66
Hydrogen Acceptors: 15
Hydrogen Donors: 10
Rotatable Bond Count: 6
Polar Surface Area: 252.35999999999996
Refractivity: 147.12709999999998
Polarizability: 57.93361624341046
Formal Charge: 1
Physiological Charge: 0
pKa (strongest basic): -3.6764969324490426
pKa (strongest acidic): 6.3883291566430795

External Links

No external links

Taxonomy

Family: Polyphenols
Class: Flavonoids
Sub-class: Anthocyanins

Spectra

Record ID	Source	Description	View
PR040081	MassBank	LC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M-2H]-	View Spectra
PR040082	MassBank	LC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M-2H+H2O]-	View Spectra
PR040083	MassBank	LC-ESI-QTOF Spectrum - 30 eV, [M-2H]-	View Spectra
PR040084	MassBank	LC-ESI-QTOF Spectrum - 30 eV, [M-2H+H2O]-	View Spectra
PR040085	MassBank	LC-ESI-QTOF Spectrum - 30 eV, [M]+	View Spectra
PR040086	MassBank	LC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M]+	View Spectra
PR100238	MassBank	LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified	View Spectra
PR100653	MassBank	LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified	View Spectra
PR100654	MassBank	LC-ESI-QTOF Spectrum - 30 V, unspecified	View Spectra

Food Sources

Name	Group
Blackberry	Fruit, Berries	Publications	Show
Olive, black	Fruit, Drupes	Publications	Show
Strawberry	Fruit, Berries	Publications	Show
Sweet cherry	Fruit, Drupes	Publications	Show

Metabolism

	Precursor		Metabolite	Species	Biofluids	Formula	Monoisotopic mass
	Cyanidin 3-O-rutinoside		Isopeonidin 3-rutinoside	pig	urine	C₂₈H₃₃O₁₅	609.181396783	Publications
	Cyanidin 3-O-rutinoside		Peonidin 3-rutinoside	pig	urine	C₂₈H₃₃O₁₅	609.181396783	Publications

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Showing entry for Cyanidin 3-O-rutinoside