precursor

Showing entry for Delphinidin 3-O-xyloside

Identification

PhytoHub ID
PHUB001624
Name
Delphinidin 3-O-xyloside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
435.36
Monoisotopic Mass
435.092187852
Chemical Formula
C20H19O11
IUPAC Name
3-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
InChI Key
WIEYMFHXYNRELM-DLVXIWMQSA-O
InChI Identifier
InChI=1S/C20H18O11/c21-6-15-17(27)18(28)20(31-15)30-14-5-9-10(23)3-8(22)4-13(9)29-19(14)7-1-11(24)16(26)12(25)2-7/h1-5,15,17-18,20-21,27-28H,6H2,(H4-,22,23,24,25,26)/p+1/t15-,17-,18-,20-/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.77e-01 g/l
LogS (ALOGPS)
-2.91
LogP (ALOGPS)
0.81
Hydrogen Acceptors
11
Hydrogen Donors
8
Rotatable Bond Count
4
Polar Surface Area
193.43999999999997
Refractivity
112.2759
Polarizability
41.25761495084673
Formal Charge
1
Physiological Charge
-1
pKa (strongest basic)
-2.9811524252368704
pKa (strongest acidic)
6.36660985430888
Number of Rings
4
Rule of Five
No
Bioavailability
No
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", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Anthocyanidins", "Benzene and substituted derivatives", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Pentoses", "Polyols", "Primary alcohols", "Pyrogallols and derivatives", "Secondary alcohols", "Tetrahydrofurans"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzopyran", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pentose monosaccharide", "Phenol", "Polyol", "Primary alcohol", "Pyrogallol derivative", "Secondary alcohol", "Tetrahydrofuran"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(133.0495352,1.659811775);(285.0393644,8.717557784);(287.0550145,8.353272324);(289.0706646,2.395667187);(301.034279,9.292371818);(303.0499291,31.20136327);(305.0655792,3.546230832);(417.0816232,7.087062346);(435.0921878,7.943029453)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(123.0440559,2.137693338);(125.0233204,3.312900217);(133.0495352,2.032479299);(273.0393644,4.600275909);(275.0550145,10.3936508);(277.0706646,2.548331392);(285.0393644,4.478802704);(287.0550145,8.728770697);(301.034279,2.988354867);(303.0499291,28.3002623);(305.0655792,10.17895872);(417.0816232,2.289813398)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.00219107,0.9101087362);(43.01784114,1.519032433);(45.0334912,0.7593750626);(51.02292652,0.7359178615);(56.99710569,2.353512343);(59.01275576,0.8252656476);(93.0334912,0.7049790396);(115.0389705,0.7314220846);(117.0546206,0.9003608612);(121.0284058,5.697801993);(123.0440559,9.050409036);(125.0233204,4.459361228);(133.0495352,0.6838462381);(137.0233204,5.903163895);(139.0389705,1.938374371);(151.002585,1.067781873);(153.0182351,0.9630067183);(179.0338851,0.8092910741);(217.0495352,1.108780766);(227.0338851,2.915901497);(229.0495352,1.24127992);(243.0287997,7.666878804);(245.0444498,6.273420052);(247.0600999,0.7382336407);(261.0393644,1.20231972);(273.0393644,1.314002108);(275.0550145,3.342248649);(285.0393644,5.401846114);(287.0550145,2.946698089);(301.034279,0.8449344932);(303.0499291,4.003135979)

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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