precursor

Showing entry for Pelargonidin 3-O-glucoside

Identification

PhytoHub ID
PHUB000506
Name
Pelargonidin 3-O-glucoside
Synonyms
Not Available
CAS Number
Not Available
Average Mass
433.3854
Monoisotopic Mass
433.113471892
Chemical Formula
C21H21O10
IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
InChI Key
ABVCUBUIXWJYSE-UNJWAJPSSA-O
InChI Identifier
InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m0/s1
SMILES
OC[C@@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
4.61e-01 g/l
LogS (ALOGPS)
-3.01
LogP (ALOGPS)
1.13
Hydrogen Acceptors
9
Hydrogen Donors
7
Rotatable Bond Count
4
Polar Surface Area
173.20999999999998
Refractivity
114.2766
Polarizability
41.80490662500248
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-2.9810923799280262
pKa (strongest acidic)
6.396818378835825
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Anthocyanins

Spectra

Record IDSourceDescriptionView
PR040157MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-2H]-View Spectra
PR040158MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-2H+H2O]-View Spectra
PR040159MassBankLC-ESI-QTOF Spectrum - 30 V, [M-2H]-View Spectra
PR040160MassBankLC-ESI-QTOF Spectrum - 30 V, [M-2H+H2O]-View Spectra
PR040161MassBankLC-ESI-QTOF Spectrum - 30 V, [M]+View Spectra
PR040162MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M]+View Spectra
PR100250MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100672MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra

Food Sources

NameGroup
StrawberryFruit, Berries PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Pelargonidin 3-O-glucoside 3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acidNot AvailableNot AvailableC13H14O10330.058696651 Publications
Pelargonidin 3-O-glucoside 4-(1-Carboxy-3-hydroxyphenyl)beta-D-glucuronic acidNot AvailableNot AvailableC13H14O10330.058696651 Publications
Pelargonidin 3-O-glucoside 4-(1-Carboxyphenyl)beta-D-glucuronic acidNot AvailableNot AvailableC13H14O9314.063782031 Publications
Pelargonidin 3-O-glucoside Pelargonidin glucuronidehuman pigurineC22H21O11461.4026627 Publications
Pelargonidin 3-O-glucoside Pelargonidin sulfatehumanurineC15H11O8S351.3121191 Publications
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