Myricetin 3-O-galactoside
precursor
Showing entry for Myricetin 3-O-galactoside
Identification
- PhytoHub ID
- PHUB000696
- Name
- Myricetin 3-O-galactoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 480.378
- Monoisotopic Mass
- 480.090390704
- Chemical Formula
- C21H20O13
- IUPAC Name
- 5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
- InChI Key
- FOHXFLPXBUAOJM-MGMURXEASA-N
- InChI Identifier
InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21+/m1/s1
- SMILES
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O
- Structure
Structure for Myricetin 3-O-galactoside
Calculated Properties
- Solubility (ALOGPS)
- 2.31e+00 g/l
- LogS (ALOGPS)
- -2.32
- LogP (ALOGPS)
- 0.49
- Hydrogen Acceptors
- 13
- Hydrogen Donors
- 9
- Rotatable Bond Count
- 4
- Polar Surface Area
- 226.82999999999998
- Refractivity
- 111.2564
- Polarizability
- 44.35459433060508
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6483953952505526
- pKa (strongest acidic)
- 6.367302414620619
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 75813
- ChEBI
- 75823
- ChEBI
- 75815
- PubChem
- 5491408
- Chemistry Dashboard
- DTXSID30166087
- MetaboLights
- MTBLC75815
- Phenol-Explorer
- 312
- FooDB (Compounds)
- FDB012723
- PeakForestCompound
- 000549
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavonols
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Flavonoid-3-O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Benzene and substituted derivatives", "Chromones", "Flavones", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Pyranones and derivatives", "Pyrogallols and derivatives", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- ["beta-D-galactoside", "glycosyloxyflavone", "monosaccharide derivative", "pentahydroxyflavone"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzopyran", "Chromone", "Flavone", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Primary alcohol", "Pyran", "Pyranone", "Pyrogallol derivative", "Secondary alcohol", "Vinylogous acid"]
Spectra from Phytohub
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found