Delphinidin 3-O-xyloside
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
Structure for Delphinidin 3-O-xyloside
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
External Links
No external links
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 Online Resources
No spectra information available
Spectra from Phytohub
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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