PhytoHub: Showing entry for Delphinidin 3-O-galactoside

Delphinidin 3-O-galactoside

Identification

PhytoHub ID

PHUB001619

Name

Delphinidin 3-O-galactoside

Systematic Name

Not Available

Synonyms

Delphinidin 3-galactoside

CAS Number

68852-84-6

Average Mass

465.386

Monoisotopic Mass

465.102752536

Chemical Formula

C₂₁H₂₁O₁₂

IUPAC Name

5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

InChI Key

XENHPQQLDPAYIJ-UHFFFAOYSA-O

InChI Identifier

InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1

SMILES

OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 8.54e-01 g/l
LogS (ALOGPS): -2.77
LogP (ALOGPS): 0.93
Hydrogen Acceptors: 12
Hydrogen Donors: 9
Rotatable Bond Count: 4
Polar Surface Area: 213.66999999999996
Refractivity: 118.2384
Polarizability: 43.7173366647157
Formal Charge: 1
Physiological Charge: -1
pKa (strongest basic): -3.648395411034516
pKa (strongest acidic): 6.366609768744095
Number of Rings: 4
Rule of Five: No
Bioavailability: No
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Flavonoids
Sub-class: Anthocyanins

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(217.841,0.286);(230.532,0.333);(231.195,0.333);(231.887,0.333);(233.345,0.667);(233.961,0.667);(301.03,0.333);(301.037,0.333);(464.075,1.0)
LC-MS/MS	ESI- LC-Q-TOF/MS	Positive	low	View Spectrum	(229.0512,0.057);(303.0506,0.999);(465.1033,0.134)

Food Sources

	Name	Group
	Blueberry	Fruit, Berries	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Delphinidin 3-O-galactoside		Delphinidin 3-O-galactoside	human	plasma, urine	unchanged	1h-3h	<20 nmol/L	Not Available	C₂₁H₂₁O₁₂	465.102752536	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

Food Phytochemical	Metabolite	Effect	Value
Delphinidin 3-O-galactoside	Delphinidin 3-O-galactoside	Age	Not studied
Delphinidin 3-O-galactoside	Delphinidin 3-O-galactoside	Bmi	Not studied
Delphinidin 3-O-galactoside	Delphinidin 3-O-galactoside	Ethnicity	Not studied
Delphinidin 3-O-galactoside	Delphinidin 3-O-galactoside	Genotype	Not studied
Delphinidin 3-O-galactoside	Delphinidin 3-O-galactoside	Health_status	Not studied
Delphinidin 3-O-galactoside	Delphinidin 3-O-galactoside	Microbiota	Not studied
Delphinidin 3-O-galactoside	Delphinidin 3-O-galactoside	Sex	Not studied
Delphinidin 3-O-galactoside	Delphinidin 3-O-galactoside	Smoking	Not studied

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Showing entry for Delphinidin 3-O-galactoside