Delphinidin 3-O-(6''-acetyl-glucoside)
precursor
Showing entry for Delphinidin 3-O-(6''-acetyl-glucoside)
Identification
- PhytoHub ID
- PHUB001614
- Name
- Delphinidin 3-O-(6''-acetyl-glucoside)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 507.423
- Monoisotopic Mass
- 507.113317221
- Chemical Formula
- C23H23O13
- IUPAC Name
- 3-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
- InChI Key
- QPXIWIXIRHZIMM-OXUVVOBNSA-O
- InChI Identifier
InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p+1/t17-,19-,20+,21-,23-/m1/s1
- SMILES
[H][C@]1(COC(C)=O)O[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])(O)[C@]1([H])O
- Structure
Structure for Delphinidin 3-O-(6''-acetyl-glucoside)
Calculated Properties
- Solubility (ALOGPS)
- 5.22e-01 g/l
- LogS (ALOGPS)
- -3.02
- LogP (ALOGPS)
- 1.36
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 6
- Polar Surface Area
- 219.73999999999998
- Refractivity
- 127.3899
- Polarizability
- 47.93221828004185
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6491028802268493
- pKa (strongest acidic)
- 6.366609767263602
- 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'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Anthocyanidins", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acid esters", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic cations", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Pyrogallols and derivatives", "Secondary alcohols"]
- External Descriptor Annotations
- ["anthocyanin cation", "beta-D-glucoside"]
- 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", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "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", "Polyol", "Pyrogallol derivative", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,1.154588447);(42.01001472,1.504346968);(56.99710422,0.9567656847);(58.00492882,1.597025459);(59.01275342,2.817820788);(71.01275342,1.472439388);(87.00766752,1.185221161);(88.01549212,1.264491461);(89.02331672,1.562661834);(101.0233167,0.9028782824);(129.0182308,0.8637210468);(130.0260554,1.150443204);(144.0417046,1.096875788);(145.0495292,1.177501859);(160.0366187,0.8284365331);(161.0444433,1.344749608);(175.0600925,1.256693498);(203.0550066,1.318836192);(204.0628312,1.291327532);(302.0420961,1.222262028);(359.0397489,0.8326759322);(373.0553981,0.8657348219);(389.0503122,0.8493556731);(403.0659614,0.9041196892);(433.0765247,2.681808732);(445.0765247,1.4513344);(446.0843493,1.653531202);(447.0921739,1.778366021);(475.087088,0.9044845114);(488.0949126,2.350468385);(489.1027372,2.43702169) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,1.047192833);(42.01001472,1.364418091);(56.99710422,0.8677708243);(58.00492882,1.448475966);(59.01275342,2.555717358);(87.00766752,1.074976204);(88.01549212,1.146873069);(89.02331672,2.139473396);(101.0233167,0.818895832);(129.0182308,0.7833808599);(130.0260554,1.043433166);(131.03388,1.26462828);(144.0417046,0.9948483964);(145.0495292,1.067974923);(160.0366187,0.7513783832);(161.0444433,1.219665896);(175.0600925,1.139800444);(203.0550066,1.196162851);(204.0628312,1.171212946);(446.1211437,0.8815257268);(577.1555723,1.932237366);(578.1449997,0.7693815378);(578.1580171,0.7755712538);(589.1555723,1.045551144);(590.1633969,1.19121292);(591.1712215,1.28114227);(632.1739602,1.681161722);(633.1817848,1.658561369);(635.1610497,5.025020624);(636.1635483,2.134743168);(637.1629522,0.902860476) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (19.01838972,0.5351101556);(43.01838972,1.02381153);(45.03403978,0.255534945);(47.04968984,0.3092709302);(61.0289544,9.347637812);(75.04460446,0.8652979886);(87.04460446,0.5869481606);(89.06025453,0.280416697);(117.0551691,0.4822646565);(147.0657338,0.7043422646);(163.0606485,0.2837361128);(177.0762985,0.4136571339);(189.0762985,0.290678884);(205.0712131,0.510799466);(207.0868632,0.3395262053);(209.1025133,0.3106932373);(223.0817778,1.548147878);(301.1651135,0.6487846736);(303.1807636,0.6364632094);(317.1600281,0.9833058244);(319.1756782,0.9762421216);(359.1705928,0.211542928);(361.1862429,0.211542928);(463.2179369,1.261373939);(465.233587,0.229518281);(465.233587,1.058934142);(479.2128516,0.2347579436);(481.2285016,0.2163861026);(507.2441517,11.29384624);(508.1216908,63.34209484);(509.2234162,0.6073327674) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,0.9638688192);(57.03403978,0.790609395);(61.0289544,5.789799124);(75.04460446,1.465357201);(85.0289544,1.249774001);(87.04460446,3.224392977);(89.06025453,0.8634631637);(91.07590459,0.6788109184);(117.0551691,1.176112947);(147.0657338,0.881125463);(189.0762985,3.537016329);(193.0712131,0.5968167627);(205.0712131,1.78141336);(207.0868632,2.172693953);(223.0817778,0.9189925707);(287.1494635,1.152488428);(289.1651135,1.115909927);(291.1807636,1.081596648);(301.1651135,0.687340128);(303.1807636,0.5891792313);(317.1600281,0.9048823472);(319.1756782,0.8717134185);(463.2179369,0.8746338738);(465.233587,0.6925508583);(489.233587,1.55907189);(489.233587,4.251136968);(493.2285016,2.130305364);(495.2441517,2.500046052);(507.2441517,32.23893549);(508.1216908,21.80884089);(509.2234162,1.451121499) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,14.3588058);(45.03403978,1.870624616);(57.03403978,5.663811697);(59.04968984,1.257238127);(61.0289544,12.47174531);(69.03403978,1.950487307);(75.04460446,3.567211809);(85.0289544,2.221936766);(87.04460446,3.174809326);(113.09664,1.531802558);(127.0759046,1.80927165);(129.0915547,2.015269543);(131.1072047,1.39295789);(143.0708192,1.319437696);(145.0864693,1.319437696);(147.0657338,7.065968034);(147.1021193,1.319437696);(163.0606485,1.972483936);(189.0762985,6.514554741);(191.0919486,1.543169373);(205.0712131,4.302199457);(299.1494635,1.600902839);(301.1651135,4.925084635);(303.1807636,2.285741705);(317.1600281,2.604100941);(319.1756782,1.559596135);(463.2179369,1.73134711);(465.233587,1.604388525);(467.2492371,1.394617263);(489.233587,1.056712816);(507.2441517,2.594847011) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,2.253752333);(56.99765427,1.34912529);(59.01330434,36.05560106);(61.0289544,0.4768075465);(73.0289544,1.822776189);(85.0289544,0.6612682747);(87.00821896,1.240320488);(87.04460446,0.2921464895);(89.02386902,1.135439518);(101.023869,0.3323265068);(115.0395191,1.017157995);(117.0551691,0.1892282596);(131.0344337,1.781434281);(133.0500838,0.180662426);(145.0500838,2.52491484);(147.0657338,0.2990839496);(161.0449984,0.5514555485);(175.0606485,2.006785076);(177.0762985,0.4471207218);(191.0555631,0.7791125909);(193.0712131,0.2343206014);(203.0555631,0.7034720284);(221.0661278,4.852712758);(357.1549428,0.1847887885);(359.1705928,0.1847887885);(361.1862429,0.1847887885);(387.1655074,0.2092931539);(389.1811575,0.2092931539);(391.1968076,0.2092931539);(505.2285016,3.628542219);(506.1060408,34.00218718) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.658526095);(17.00273965,0.2381806627);(41.00273965,5.903418501);(43.01838972,0.2637726165);(56.99765427,0.2328487228);(59.01330434,63.8428228);(61.0289544,0.776095111);(71.01330434,0.6110003733);(73.0289544,1.167956857);(85.0289544,1.24829102);(87.00821896,0.5579671884);(87.04460446,0.5997097623);(89.02386902,1.328290018);(89.06025453,0.4198285876);(91.03951908,0.297242718);(101.023869,0.9614449264);(115.0395191,1.201957067);(117.0551691,0.8827886351);(143.0344337,0.2458809496);(145.0500838,0.9411208859);(147.0657338,0.3670416754);(161.0449984,1.050090031);(175.0606485,1.33188699);(203.0555631,1.249555812);(221.0661278,2.543880841);(447.1866368,0.3084528575);(449.2022869,0.3084528575);(461.2022869,0.6456039117);(463.2179369,0.6078739632);(505.2285016,2.514113651);(506.1060408,6.693903914) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,0.6809404725);(29.00273965,0.5081372417);(41.00273965,11.32291101);(43.01838972,3.401894481);(55.01838972,0.8644047409);(56.99765427,0.5835259892);(59.01330434,59.25410985);(61.0289544,0.9924448104);(71.01330434,0.5958546814);(71.04968984,0.5011990558);(73.0289544,2.01928314);(85.0289544,2.238544755);(87.04460446,1.550980547);(89.02386902,0.8062571519);(89.06025453,1.779531966);(103.0395191,0.799511477);(109.0289544,0.8157440677);(115.0395191,1.031447343);(117.0551691,0.9397649934);(119.0708192,0.6937553027);(129.0551691,0.722588);(131.0344337,0.6905194453);(131.0708192,0.722588);(145.0500838,1.026270263);(147.0293483,1.126795712);(147.0657338,0.6721051294);(161.0449984,0.4597912053);(203.0555631,0.6618841798);(287.1494635,1.006775705);(289.1651135,1.006775705);(317.1600281,0.5236635835) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (303.04993,86.75);(303.04993,86.75);(303.04993,86.75);(303.04993,86.75);(303.04993,86.75);(303.04993,86.75);(303.04993,86.75);(303.04993,86.75);(303.04993,86.75);(303.04993,86.75);(303.04993,86.75);(303.04993,86.75);(305.06558,51.7);(305.06558,51.7);(305.06558,51.7);(305.06558,51.7);(305.06558,51.7);(305.06558,51.7);(305.06558,51.7);(305.06558,51.7);(305.06558,51.7);(305.06558,51.7);(305.06558,51.7);(305.06558,51.7);(305.06558,51.7);(305.06558,51.7);(405.08162,9.56);(405.08162,9.56);(405.08162,9.56);(405.08162,9.56);(405.08162,9.56);(433.07654,57.31);(433.07654,57.31);(433.07654,57.31);(433.07654,57.31);(433.07654,57.31);(433.07654,57.31);(433.07654,57.31);(433.07654,57.31);(433.07654,57.31);(435.09219,16.78);(435.09219,16.78);(435.09219,16.78);(435.09219,16.78);(435.09219,16.78);(435.09219,16.78);(435.09219,16.78);(435.09219,16.78);(447.09219,22.35);(447.09219,22.35);(447.09219,22.35);(447.09219,22.35);(447.09219,22.35);(447.09219,22.35);(447.09219,22.35);(447.09219,22.35);(447.09219,22.35);(447.09219,22.35);(447.09219,22.35);(447.09219,22.35);(465.10275,6.18);(465.10275,6.18);(465.10275,6.18);(465.10275,6.18);(465.10275,6.18);(465.10275,6.18);(465.10275,6.18);(489.10275,32.77);(489.10275,32.77);(489.10275,32.77);(489.10275,32.77);(489.10275,32.77);(489.10275,32.77);(489.10275,32.77);(489.10275,32.77);(489.10275,32.77);(489.10275,32.77);(489.10275,32.77);(489.10275,32.77);(489.10275,32.77);(507.11332,100.0);(507.11332,100.0);(507.11332,100.0);(507.11332,100.0);(507.11332,100.0);(507.11332,100.0);(507.11332,100.0);(507.11332,100.0);(507.11332,100.0);(507.11332,100.0);(507.11332,100.0);(507.11332,100.0);(507.11332,100.0);(507.11332,100.0);(507.11332,100.0);(507.11332,100.0);(507.11332,100.0);(507.11332,100.0);(507.11332,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (43.01784,12.65);(61.02841,6.26);(61.02841,6.26);(87.04406,3.02);(87.04406,3.02);(87.04406,3.02);(145.04954,6.49);(145.04954,6.49);(287.05501,10.5);(287.05501,10.5);(287.05501,10.5);(287.05501,10.5);(287.05501,10.5);(287.05501,10.5);(287.05501,10.5);(287.05501,10.5);(287.05501,10.5);(287.05501,10.5);(287.05501,10.5);(287.05501,10.5);(287.05501,10.5);(287.05501,10.5);(287.05501,10.5);(287.05501,10.5);(301.03428,11.89);(301.03428,11.89);(301.03428,11.89);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(305.06558,96.06);(305.06558,96.06);(305.06558,96.06);(305.06558,96.06);(305.06558,96.06);(305.06558,96.06);(305.06558,96.06);(305.06558,96.06);(305.06558,96.06);(305.06558,96.06);(305.06558,96.06);(305.06558,96.06);(305.06558,96.06);(305.06558,96.06);(405.08162,4.86);(405.08162,4.86);(405.08162,4.86);(405.08162,4.86);(405.08162,4.86);(421.07654,7.56);(445.07654,7.43);(445.07654,7.43);(445.07654,7.43);(445.07654,7.43);(445.07654,7.43);(447.09219,18.13);(447.09219,18.13);(447.09219,18.13);(447.09219,18.13);(447.09219,18.13);(447.09219,18.13);(447.09219,18.13);(447.09219,18.13);(447.09219,18.13);(447.09219,18.13);(447.09219,18.13);(447.09219,18.13);(451.12349,3.95);(465.10275,5.5);(465.10275,5.5);(465.10275,5.5);(465.10275,5.5);(465.10275,5.5);(465.10275,5.5);(465.10275,5.5);(479.1184,5.59);(479.1184,5.59);(479.1184,5.59);(479.1184,5.59);(489.10275,8.22);(489.10275,8.22);(489.10275,8.22);(489.10275,8.22);(489.10275,8.22);(489.10275,8.22);(489.10275,8.22);(489.10275,8.22);(489.10275,8.22);(489.10275,8.22);(489.10275,8.22);(489.10275,8.22);(489.10275,8.22);(507.11332,9.97);(507.11332,9.97);(507.11332,9.97);(507.11332,9.97);(507.11332,9.97);(507.11332,9.97);(507.11332,9.97);(507.11332,9.97);(507.11332,9.97);(507.11332,9.97);(507.11332,9.97);(507.11332,9.97);(507.11332,9.97);(507.11332,9.97);(507.11332,9.97);(507.11332,9.97);(507.11332,9.97);(507.11332,9.97);(507.11332,9.97) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01784,57.53);(45.03349,50.17);(57.03349,39.19);(57.03349,39.19);(133.04954,39.11);(135.06519,16.94);(135.06519,16.94);(163.0601,20.9);(163.0601,20.9);(179.03389,13.58);(179.03389,13.58);(189.07575,11.51);(189.07575,11.51);(189.07575,11.51);(215.03389,15.9);(229.04954,17.89);(245.04445,15.95);(245.04445,15.95);(245.04445,15.95);(245.04445,15.95);(257.04445,11.85);(257.04445,11.85);(257.04445,11.85);(257.04445,11.85);(259.0601,17.65);(259.0601,17.65);(259.0601,17.65);(259.0601,17.65);(285.03936,42.5);(285.03936,42.5);(285.03936,42.5);(285.03936,42.5);(285.03936,42.5);(285.03936,42.5);(285.03936,42.5);(285.03936,42.5);(285.03936,42.5);(285.03936,42.5);(287.05501,78.55);(287.05501,78.55);(287.05501,78.55);(287.05501,78.55);(287.05501,78.55);(287.05501,78.55);(287.05501,78.55);(287.05501,78.55);(287.05501,78.55);(287.05501,78.55);(287.05501,78.55);(287.05501,78.55);(287.05501,78.55);(287.05501,78.55);(287.05501,78.55);(287.05501,78.55);(289.07066,41.11);(289.07066,41.11);(289.07066,41.11);(289.07066,41.11);(289.07066,41.11);(289.07066,41.11);(289.07066,41.11);(289.07066,41.11);(301.03428,28.36);(301.03428,28.36);(301.03428,28.36);(303.04993,96.95);(303.04993,96.95);(303.04993,96.95);(303.04993,96.95);(303.04993,96.95);(303.04993,96.95);(303.04993,96.95);(303.04993,96.95);(303.04993,96.95);(303.04993,96.95);(303.04993,96.95);(303.04993,96.95);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(307.08123,15.64);(383.09727,17.25);(383.09727,17.25);(383.09727,17.25);(383.09727,17.25);(383.09727,17.25);(383.09727,17.25);(387.03467,19.24);(391.06597,15.37);(409.11292,15.89);(435.09219,34.43);(435.09219,34.43);(435.09219,34.43);(435.09219,34.43);(435.09219,34.43);(435.09219,34.43);(435.09219,34.43);(435.09219,34.43);(437.10784,15.61);(465.10275,13.01);(465.10275,13.01);(465.10275,13.01);(465.10275,13.01);(465.10275,13.01);(465.10275,13.01);(465.10275,13.01);(479.1184,29.65);(479.1184,29.65);(479.1184,29.65);(479.1184,29.65);(489.10275,25.74);(489.10275,25.74);(489.10275,25.74);(489.10275,25.74);(489.10275,25.74);(489.10275,25.74);(489.10275,25.74);(489.10275,25.74);(489.10275,25.74);(489.10275,25.74);(489.10275,25.74);(489.10275,25.74);(489.10275,25.74);(507.11332,24.22);(507.11332,24.22);(507.11332,24.22);(507.11332,24.22);(507.11332,24.22);(507.11332,24.22);(507.11332,24.22);(507.11332,24.22);(507.11332,24.22);(507.11332,24.22);(507.11332,24.22);(507.11332,24.22);(507.11332,24.22);(507.11332,24.22);(507.11332,24.22);(507.11332,24.22);(507.11332,24.22);(507.11332,24.22);(507.11332,24.22) |
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