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
Structure for Delphinidin 3-O-(6''-malonyl-glucoside)
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
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00328823,2.242818647);(59.01385292,6.85942202);(61.02950298,1.084218541);(84.99311747,11.55135876);(87.00876754,1.70322453);(89.0244176,1.07776246);(103.0036822,1.685867229);(105.0193322,0.6981164157);(127.0036822,1.046402272);(129.0193322,0.6899853784);(143.0349823,0.8639826261);(157.0142468,1.772706745);(175.0248115,0.6253197839);(187.0248115,7.237788773);(189.0404616,0.864604614);(217.0353762,1.421556896);(247.0459409,0.9583380436);(263.0408555,0.7132034336);(283.0248115,0.7832113652);(301.0353762,9.284282456);(325.0353762,1.199310422);(343.0459409,0.6712374577);(355.0459409,0.9812239199);(423.0568995,0.686123432);(427.0518141,1.210046639);(445.0776349,1.159301741);(463.0881996,1.042281358);(487.0881996,0.9471625708);(505.0987643,3.152682762);(531.0780289,10.89570493);(549.0885936,5.382578474) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00328823,3.10288449);(43.0189383,1.576915257);(59.01385292,3.809256947);(61.02950298,0.8389923423);(68.99820285,1.148358636);(84.99311747,12.95228057);(85.02950298,1.037624738);(87.00876754,1.946501834);(89.0244176,1.120757697);(103.0036822,1.567580809);(129.0193322,3.954315449);(159.0298969,0.877329088);(187.0248115,0.8355339818);(189.0404616,1.203537725);(201.0404616,0.7315172769);(219.0510263,1.257183448);(259.0248115,0.6875398038);(263.0408555,0.5716443249);(273.0404616,1.994185094);(283.0248115,2.597021472);(301.0353762,19.37534132);(343.0459409,0.9285144243);(445.0776349,1.691985361);(463.0881996,0.6163364419);(487.0881996,0.7195109236);(489.0674642,0.8245451925);(505.0987643,0.8235018923);(507.0780289,0.8319606308);(519.0780289,1.484612657);(531.0780289,5.501033059);(549.0885936,0.6747421329) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00328823,2.978083495);(43.0189383,1.717433724);(59.01385292,4.177310638);(61.02950298,0.6372424222);(84.99311747,5.215185823);(87.00876754,0.9801047025);(103.0036822,1.714287296);(105.0193322,0.5752038162);(121.029503,3.235895241);(123.045153,1.498749751);(125.0244176,1.103669867);(127.0400677,0.9145428398);(129.0193322,1.449443708);(131.0349823,1.195253072);(137.0244176,4.049920649);(151.0036822,0.8188709226);(151.0400677,0.8908256839);(177.0193322,2.122128874);(179.0561117,0.5828030104);(229.0142468,1.556519438);(231.0298969,3.706920461);(243.0298969,1.021395775);(249.061591,0.6459891835);(259.0248115,1.811444079);(265.0565056,0.7304600417);(269.0091615,0.5196998885);(273.0404616,3.961279953);(283.0248115,4.617540987);(299.0197261,1.859976729);(301.0353762,20.71805751);(313.0353762,0.5280798057) |
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