precursor

Showing entry for Pelargonidin 3-O-galactoside

Identification

PhytoHub ID
PHUB001638
Name
Pelargonidin 3-O-galactoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
433.388
Monoisotopic Mass
433.112923296
Chemical Formula
C21H21O10
IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
InChI Key
ABVCUBUIXWJYSE-CWVBCOCOSA-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+/m1/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
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.61e-01 g/l
LogS (ALOGPS)
-3.01
LogP (ALOGPS)
1.13
Hydrogen Acceptors
10
Hydrogen Donors
7
Rotatable Bond Count
4
Polar Surface Area
173.20999999999998
Refractivity
114.27660000000002
Polarizability
42.23656006772996
Formal Charge
1
Physiological Charge
-1
pKa (strongest basic)
-2.9810923799280262
pKa (strongest acidic)
6.396818378835825
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", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Anthocyanidins", "Benzene and substituted derivatives", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Primary alcohol", "Secondary alcohol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(255.0651853,9.550602126);(257.0808353,2.593690943);(269.0444498,10.41453591);(271.0600999,37.05097964);(273.0757499,4.051551363);(415.1023586,9.437980062);(433.1129233,9.465919413)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(123.0440559,2.318031415);(145.0495352,1.718059758);(163.0600999,1.93365433);(241.0495352,4.376094203);(243.0651853,10.45760677);(245.0808353,2.867932907);(255.0651853,9.019469561);(269.0444498,3.091314315);(271.0600999,31.3556059);(273.0757499,10.64450714);(415.1023586,2.356092125)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.01784114,1.317622824);(51.02292652,0.7012752116);(55.01784114,0.8972509828);(69.0334912,0.7128421508);(77.00219107,3.452085957);(79.01784114,0.6820217383);(87.00767038,0.9106864224);(91.0389705,0.6314901631);(93.0334912,0.671792806);(95.04914126,0.6631592039);(103.0389705,0.6902757577);(105.0334912,2.563934045);(121.0284058,10.72084837);(123.0440559,10.03641728);(137.0233204,4.625757264);(145.0495352,1.063051098);(147.0651853,0.9363949963);(227.0338851,1.187798971);(227.0702706,0.7361168811);(229.0495352,2.36370441);(239.0338851,1.024236117);(239.0702706,1.123562659);(241.0495352,3.213417166);(243.0651853,5.569796609);(253.0495352,4.010823686);(255.0287997,0.6764229524);(255.0651853,3.684497648);(269.0444498,1.836580223);(271.0600999,6.947677312);(311.0550145,0.6973395762);(371.0761439,0.729485779)

Food Sources

No food source information available

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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