Malvidin 3-O-(6''-acetyl-galactoside)
precursor
Showing entry for Malvidin 3-O-(6''-acetyl-galactoside)
Identification
- PhytoHub ID
- PHUB001627
- Name
- Malvidin 3-O-(6''-acetyl-galactoside)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 535.477
- Monoisotopic Mass
- 535.14461735
- Chemical Formula
- C25H27O13
- IUPAC Name
- 3-{[(3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium
- InChI Key
- WGYWEDJQQFKGID-DEBZWXBRSA-O
- InChI Identifier
InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1/t19-,21-,22+,23-,25?/m1/s1
- SMILES
COC1=CC(=CC(OC)=C1O)C1=C(OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1
- Structure
Structure for Malvidin 3-O-(6''-acetyl-galactoside)
Calculated Properties
- Solubility (ALOGPS)
- 2.46e-01 g/l
- LogS (ALOGPS)
- -3.37
- LogP (ALOGPS)
- 1.18
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 8
- Polar Surface Area
- 197.73999999999998
- Refractivity
- 136.35450000000003
- Polarizability
- 51.68655254011158
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6491028802268493
- pKa (strongest acidic)
- 6.382928000076883
- 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
- Anthocyanidin-3-O-glycosides
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-O-methylated flavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Anthocyanidins", "Carbonyl compounds", "Carboxylic acid esters", "Dimethoxybenzenes", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic cations", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenoxy compounds", "Polyols", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Dimethoxybenzene", "Ether", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "M-dimethoxybenzene", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenoxy compound", "Polyol", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01784114,1.32646584);(61.02840582,1.888396328);(313.0706646,7.632296279);(315.0863146,7.124277913);(317.1019647,1.882234424);(327.0499291,3.40714556);(329.0655792,8.416912894);(331.0812292,29.54722206);(333.0968793,3.178349661);(473.1078379,1.529930047);(475.123488,2.829366985);(517.1340527,5.976836924);(535.1446173,6.380958872) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (121.0284058,0.9287975477);(123.0440559,1.649376712);(153.0546206,2.740430313);(205.0706646,1.78667826);(299.0550145,1.899872536);(301.0706646,6.307212342);(303.0863146,11.30288524);(305.1019647,2.937134552);(313.0706646,3.553833619);(315.0863146,5.971335314);(317.0655792,2.480412946);(327.0499291,1.260640114);(329.0655792,1.967547051);(331.0812292,24.42759132);(333.0968793,7.952895335);(373.0917939,0.7931243714);(507.1497027,0.7787312198);(517.1340527,1.412348318) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01784114,2.307125191);(55.01784114,1.481852036);(57.0334912,0.6910906895);(61.02840582,1.161210472);(85.02840582,0.7398758516);(121.0284058,4.740367696);(123.0440559,5.566857154);(137.0233204,5.150760612);(139.0389705,1.986899675);(145.0495352,0.8869149784);(147.0651853,1.168125022);(153.0546206,4.448586391);(165.0546206,1.611867068);(179.0338851,1.675999045);(181.0495352,0.8296736364);(241.0495352,1.333414898);(243.0651853,1.165893626);(247.0600999,0.7277238944);(257.0444498,5.860140868);(259.0600999,4.440503553);(289.0706646,1.037920704);(299.0550145,1.7932436);(301.0706646,2.519504523);(303.0863146,1.777391544);(313.0706646,4.477968919);(315.0499291,0.8034722666);(315.0863146,2.01178258);(317.0655792,0.7201106998);(327.0499291,0.9467217293);(329.0655792,1.282207958);(331.0812292,6.267649096) |
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