Delphinidin 3-O-(6''-malonyl-glucoside)
precursor
Showing entry for Delphinidin 3-O-(6''-malonyl-glucoside)
Identification
- PhytoHub ID
- PHUB001615
- Name
- Delphinidin 3-O-(6''-malonyl-glucoside)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 549.418
- Monoisotopic Mass
- 549.088593556
- Chemical Formula
- C24H21O15
- IUPAC Name
- 3-oxo-3-{[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-{[5-hydroxy-7-oxo-2-(3,4,5-trihydroxyphenyl)-7H-chromen-3-yl]oxy}oxan-2-yl]methoxy}propanoate
- InChI Key
- URVJYTCBPQJMHX-XRACCFGSSA-M
- InChI Identifier
InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,26-28,32-35H,6-7H2,(H,29,30)/p-1/t16-,20-,21+,22-,24?/m1/s1
- SMILES
O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)OC(OC2=C(OC3=CC(=O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 9.54e-01 g/l
- LogS (ALOGPS)
- -2.77
- LogP (ALOGPS)
- 1.22
- Hydrogen Acceptors
- 14
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 8
- Polar Surface Area
- 252.79999999999993
- Refractivity
- 139.59499999999997
- Polarizability
- 50.188483343494966
- Formal Charge
- -1
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.649103045605456
- pKa (strongest acidic)
- 3.485974417583317
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
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
- Flavonoid-3-O-glycosides
- Alternative Parent Names
- ["1,3-dicarbonyl compounds", "1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "Acetals", "Benzene and substituted derivatives", "Carboxylic acid esters", "Carboxylic acids", "Cyclic ketones", "Dicarboxylic acids and derivatives", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic anions", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Pyrogallols and derivatives", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1,3-dicarbonyl compound", "1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Cyclic ketone", "Dicarboxylic acid or derivatives", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic anion", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "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
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available