Cyanidin-3-(2′′-xylose-6′′-feruloyl-glucose-galactoside)
precursor
Showing entry for Cyanidin-3-(2′′-xylose-6′′-feruloyl-glucose-galactoside)
Identification
- PhytoHub ID
- PHUB002691
- Name
- Cyanidin-3-(2′′-xylose-6′′-feruloyl-glucose-galactoside)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 919.814
- Monoisotopic Mass
- 919.250264194
- Chemical Formula
- C42H47O23
- IUPAC Name
- Not Available
- InChI Key
- LTQBSQHGAPPKMB-RCSPAENHSA-O
- InChI Identifier
InChI=1S/C42H46O23/c1-57-25-8-16(2-5-21(25)45)3-7-30(48)58-13-28-31(49)34(52)37(55)41(64-28)60-15-29-32(50)35(53)39(59-14-27-33(51)36(54)40(56)62-27)42(65-29)63-26-12-19-22(46)10-18(43)11-24(19)61-38(26)17-4-6-20(44)23(47)9-17/h2-12,27-29,31-37,39-42,49-56H,13-15H2,1H3,(H4-,43,44,45,46,47,48)/p+1/t27?,28-,29-,31-,32+,33+,34+,35+,36-,37-,39-,40-,41-,42-/m1/s1
- SMILES
[H][C@@]1(O)OC([H])(CO[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=CC(=O)C4=C3)C3=CC(O)=C(O)C=C3)O[C@]([H])(CO[C@]3([H])O[C@]([H])(C[O+]=C(O)C=CC4=CC(OC)=C(O)C=C4)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O
- Structure
Structure for Cyanidin-3-(2′′-xylose-6′′-feruloyl-glucose-galactoside)
Calculated Properties
- Solubility (ALOGPS)
- 3.48e-01 g/l
- LogS (ALOGPS)
- -3.44
- LogP (ALOGPS)
- 1.28
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Anthocyanins
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (47.01330434,0.4633521806);(115.0395191,0.386812525);(133.0500838,4.307845865);(143.1072047,0.5172546751);(145.1228548,0.5173652503);(151.0606485,2.42361351);(187.1334195,0.7219081742);(189.1490695,0.7219081742);(285.1701989,0.6032958739);(287.185849,0.5867388171);(301.1651135,0.9232208699);(303.1807636,0.9232208699);(579.2652811,0.3512679994);(581.2809311,0.3512679994);(741.3181045,1.027249967);(743.3337545,1.009773536);(795.4014402,0.3727637628);(797.4170902,0.3669463299);(867.4225695,0.6333860403);(869.4382196,0.6333860403);(871.4538697,0.6333860403);(883.4174842,0.6243256925);(885.4331342,0.4533075822);(887.4487843,0.4598967666);(897.4331342,0.5114493943);(899.4487843,0.5114493943);(901.4644344,0.5114493943);(909.4331342,0.6759112239);(920.2586378,54.98802403);(927.4436989,21.83872039);(929.4229635,0.9495016377) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (45.03403978,0.6052273979);(61.0289544,0.6006304116);(115.0395191,1.347373909);(117.0551691,0.7469660456);(133.0500838,8.642759818);(135.0657338,1.93365691);(149.0449984,0.6111446777);(151.0606485,3.194351349);(157.1228548,0.6790293199);(159.1385048,0.6790293199);(229.1439842,0.4954007132);(231.1596342,0.4954007132);(233.1752843,0.4954007132);(301.1651135,0.5626687325);(303.1807636,0.5626687325);(391.1968076,0.4954007132);(393.2124576,0.4954007132);(741.3181045,0.5029447724);(795.4014402,0.5055235514);(837.4120049,0.7052737707);(839.4276549,0.7052737707);(841.443305,0.7052737707);(895.4174842,1.920639227);(897.4331342,1.920639227);(909.4331342,15.79513852);(913.4280488,5.302467237);(915.4436989,0.647164757);(915.4436989,4.65530248);(920.2586378,7.894928697);(927.4436989,33.8978126);(929.4229635,2.199107434) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,2.904081392);(45.03403978,3.025388041);(56.99765427,2.175981471);(61.0289544,2.446624061);(73.0289544,3.173376557);(85.0289544,2.595011582);(87.04460446,2.016434332);(91.03951908,2.657741029);(103.0395191,1.711921461);(115.0395191,5.593353015);(117.0551691,2.357452612);(133.0500838,21.13950966);(143.1072047,1.806276457);(145.1228548,1.826255957);(147.0657338,2.436558578);(283.1545488,2.272240237);(285.1701989,4.13184947);(287.185849,1.859609233);(295.1029072,2.848881115);(301.1651135,1.591453822);(303.1807636,1.591453822);(741.3181045,2.144856426);(795.4014402,1.904978792);(811.3963548,1.70075933);(813.4120049,1.70075933);(837.4120049,1.614525823);(839.4276549,1.614525823);(841.443305,1.614525823);(883.4174842,1.856232087);(909.4331342,3.66534617);(927.4436989,10.02203649) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.8825754936);(41.00273965,1.23224171);(61.0289544,1.412871765);(89.02386902,0.9120747416);(101.023869,0.532122145);(117.0187836,0.6353197377);(119.0344337,0.5343357968);(131.0344337,2.537388018);(147.0293483,0.3516632859);(149.0449984,6.975416246);(185.1177694,0.9096070609);(187.1334195,0.9095922553);(201.112684,0.5855918413);(203.1283341,0.5855918413);(221.0661278,0.6281652914);(363.1655074,0.3476661326);(365.1811575,0.3476661326);(489.1972015,0.467598981);(491.2128516,0.467598981);(493.2285016,0.467598981);(793.3857901,0.4550042713);(795.4014402,0.4550042713);(809.3807047,0.3666057904);(811.3963548,0.3666057904);(813.3392338,0.4557308164);(815.3548839,0.4557308164);(817.370534,0.4557308164);(911.4123988,0.38137128);(918.2429877,63.6075144);(925.4280488,9.856678712);(927.4073134,1.421336598) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,2.066185249);(56.99765427,0.8433431909);(59.01330434,2.852990856);(73.0289544,0.9662008884);(75.00821896,1.710181901);(87.00821896,1.058760031);(89.02386902,1.845232372);(101.023869,0.9158353649);(117.0187836,2.105318487);(119.0344337,1.521550691);(131.0344337,5.127046101);(149.0449984,10.4945723);(185.1177694,1.238296207);(187.1334195,1.248265461);(191.0555631,1.271356123);(201.112684,0.7796178148);(203.1283341,0.7796178148);(255.1232487,1.242979989);(257.1388988,1.3382688);(259.1545488,1.3382688);(577.249631,0.9621093719);(579.2652811,0.9621093719);(739.3024544,2.001259562);(741.3181045,2.001259562);(809.3807047,1.121508439);(811.3963548,1.121508439);(911.4123988,1.102917482);(913.4280488,0.8922847401);(918.2429877,25.59893793);(925.4280488,19.41221704);(927.4073134,4.07999962) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,1.622919466);(41.00273965,2.472019424);(43.01838972,6.26884455);(56.99765427,2.824598857);(59.01330434,5.763270253);(61.0289544,0.9794956341);(71.01330434,1.138632859);(73.0289544,2.804191409);(89.02386902,1.965778403);(101.023869,2.998563551);(103.0395191,10.64319394);(115.0395191,1.243914803);(117.0187836,3.449046048);(119.0344337,2.236086468);(127.0395191,3.329336626);(129.0551691,2.329542819);(131.0344337,22.2530415);(131.0708192,2.329542819);(141.0551691,1.323637122);(143.0708192,0.9746290551);(145.0864693,0.9746290551);(149.0449984,8.415662924);(191.0555631,2.746623672);(257.1388988,1.05928076);(259.1545488,1.05928076);(269.1388988,1.076834244);(271.1545488,1.076834244);(273.1701989,1.076834244);(809.3807047,1.145561387);(811.3963548,1.145561387);(897.3967487,1.272611715) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (133.04954,6.62);(133.04954,6.62);(133.04954,6.62);(133.04954,6.62);(133.04954,6.62);(133.04954,6.62);(133.04954,6.62);(133.04954,6.62);(145.02841,3.91);(151.0601,7.06);(151.0601,7.06);(151.0601,7.06);(177.05462,29.38);(177.05462,29.38);(177.05462,29.38);(177.05462,29.38);(177.05462,29.38);(177.05462,29.38);(177.05462,29.38);(179.07027,4.08);(179.07027,4.08);(179.07027,4.08);(179.07027,4.08);(179.07027,4.08);(195.06519,6.78);(195.06519,6.78);(209.08084,4.13);(209.08084,4.13);(287.05501,23.82);(287.05501,23.82);(287.05501,23.82);(287.05501,23.82);(287.05501,23.82);(287.05501,23.82);(287.05501,23.82);(289.07066,20.82);(289.07066,20.82);(289.07066,20.82);(289.07066,20.82);(289.07066,20.82);(289.07066,20.82);(289.07066,20.82);(289.07066,20.82);(293.08671,8.24);(295.10236,5.01);(297.11801,6.58);(339.10744,12.47);(339.10744,12.47);(339.10744,12.47);(339.10744,12.47);(563.13953,8.76);(563.13953,8.76);(563.13953,8.76);(563.13953,8.76);(563.13953,8.76);(563.13953,8.76);(563.13953,8.76);(563.13953,8.76);(563.13953,8.76);(563.13953,8.76);(563.13953,8.76);(563.13953,8.76);(563.13953,8.76);(563.13953,8.76);(565.15518,18.03);(565.15518,18.03);(565.15518,18.03);(565.15518,18.03);(565.15518,18.03);(565.15518,18.03);(565.15518,18.03);(565.15518,18.03);(565.15518,18.03);(565.15518,18.03);(565.15518,18.03);(565.15518,18.03);(577.1188,5.15);(577.1188,5.15);(579.13445,9.64);(579.13445,9.64);(579.13445,9.64);(579.13445,9.64);(581.1501,37.3);(581.1501,37.3);(581.1501,37.3);(581.1501,37.3);(581.1501,37.3);(581.1501,37.3);(581.1501,37.3);(581.1501,37.3);(581.1501,37.3);(583.16575,69.05);(583.16575,69.05);(583.16575,69.05);(583.16575,69.05);(583.16575,69.05);(583.16575,69.05);(583.16575,69.05);(583.16575,69.05);(583.16575,69.05);(583.16575,69.05);(583.16575,69.05);(583.16575,69.05);(583.16575,69.05);(583.16575,69.05);(583.16575,69.05);(583.16575,69.05);(633.20253,8.94);(633.20253,8.94);(873.2084,4.67);(873.2084,4.67);(887.22405,7.65);(887.22405,7.65);(887.22405,7.65);(887.22405,7.65);(887.22405,7.65);(889.2397,6.71);(889.2397,6.71);(889.2397,6.71);(891.25535,11.2);(891.25535,11.2);(891.25535,11.2);(891.25535,11.2);(891.25535,11.2);(901.2397,52.53);(901.2397,52.53);(901.2397,52.53);(901.2397,52.53);(901.2397,52.53);(901.2397,52.53);(901.2397,52.53);(901.2397,52.53);(901.2397,52.53);(901.2397,52.53);(901.2397,52.53);(901.2397,52.53);(901.2397,52.53);(901.2397,52.53);(901.2397,52.53);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (115.03897,9.15);(115.03897,9.15);(115.03897,9.15);(115.03897,9.15);(133.04954,20.08);(133.04954,20.08);(133.04954,20.08);(133.04954,20.08);(133.04954,20.08);(133.04954,20.08);(133.04954,20.08);(133.04954,20.08);(145.04954,7.29);(177.05462,13.27);(177.05462,13.27);(177.05462,13.27);(177.05462,13.27);(177.05462,13.27);(177.05462,13.27);(177.05462,13.27);(195.06519,16.39);(195.06519,16.39);(237.07575,7.93);(251.0914,10.33);(277.09179,9.84);(279.08631,6.13);(287.05501,39.9);(287.05501,39.9);(287.05501,39.9);(287.05501,39.9);(287.05501,39.9);(287.05501,39.9);(287.05501,39.9);(289.07066,42.31);(289.07066,42.31);(289.07066,42.31);(289.07066,42.31);(289.07066,42.31);(289.07066,42.31);(289.07066,42.31);(289.07066,42.31);(339.10744,11.53);(339.10744,11.53);(339.10744,11.53);(339.10744,11.53);(561.12388,18.13);(561.12388,18.13);(561.12388,18.13);(561.12388,18.13);(563.13953,68.19);(563.13953,68.19);(563.13953,68.19);(563.13953,68.19);(563.13953,68.19);(563.13953,68.19);(563.13953,68.19);(563.13953,68.19);(563.13953,68.19);(563.13953,68.19);(563.13953,68.19);(563.13953,68.19);(563.13953,68.19);(563.13953,68.19);(565.15518,9.04);(565.15518,9.04);(565.15518,9.04);(565.15518,9.04);(565.15518,9.04);(565.15518,9.04);(565.15518,9.04);(565.15518,9.04);(565.15518,9.04);(565.15518,9.04);(565.15518,9.04);(565.15518,9.04);(581.1501,25.68);(581.1501,25.68);(581.1501,25.68);(581.1501,25.68);(581.1501,25.68);(581.1501,25.68);(581.1501,25.68);(581.1501,25.68);(581.1501,25.68);(583.16575,37.35);(583.16575,37.35);(583.16575,37.35);(583.16575,37.35);(583.16575,37.35);(583.16575,37.35);(583.16575,37.35);(583.16575,37.35);(583.16575,37.35);(583.16575,37.35);(583.16575,37.35);(583.16575,37.35);(583.16575,37.35);(583.16575,37.35);(583.16575,37.35);(583.16575,37.35);(711.17671,6.91);(723.17671,12.24);(723.17671,12.24);(725.19236,17.59);(725.19236,17.59);(725.19236,17.59);(725.19236,17.59);(725.19236,17.59);(725.19236,17.59);(727.20801,18.89);(727.20801,18.89);(727.20801,18.89);(727.20801,18.89);(743.20292,12.86);(743.20292,12.86);(743.20292,12.86);(743.20292,12.86);(743.20292,12.86);(745.21857,30.87);(745.21857,30.87);(745.21857,30.87);(745.21857,30.87);(745.21857,30.87);(745.21857,30.87);(745.21857,30.87);(745.21857,30.87);(773.21348,6.64);(843.23422,16.53);(843.23422,16.53);(863.26043,8.7);(887.22405,16.19);(887.22405,16.19);(887.22405,16.19);(887.22405,16.19);(887.22405,16.19);(891.25535,14.37);(891.25535,14.37);(891.25535,14.37);(891.25535,14.37);(891.25535,14.37);(901.2397,32.25);(901.2397,32.25);(901.2397,32.25);(901.2397,32.25);(901.2397,32.25);(901.2397,32.25);(901.2397,32.25);(901.2397,32.25);(901.2397,32.25);(901.2397,32.25);(901.2397,32.25);(901.2397,32.25);(901.2397,32.25);(901.2397,32.25);(901.2397,32.25);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0);(919.25026,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (89.05971,21.29);(121.02841,15.67);(121.02841,15.67);(133.04954,30.67);(133.04954,30.67);(133.04954,30.67);(133.04954,30.67);(133.04954,30.67);(133.04954,30.67);(133.04954,30.67);(133.04954,30.67);(137.05971,46.52);(137.05971,46.52);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(151.07536,23.81);(151.07536,23.81);(175.03897,20.13);(175.03897,20.13);(177.05462,18.55);(177.05462,18.55);(177.05462,18.55);(177.05462,18.55);(177.05462,18.55);(177.05462,18.55);(177.05462,18.55);(251.0914,20.61);(269.04445,35.35);(269.04445,35.35);(269.04445,35.35);(269.04445,35.35);(269.04445,35.35);(271.0601,54.85);(271.0601,54.85);(271.0601,54.85);(271.0601,54.85);(273.07575,34.92);(273.07575,34.92);(279.10744,47.29);(287.05501,86.66);(287.05501,86.66);(287.05501,86.66);(287.05501,86.66);(287.05501,86.66);(287.05501,86.66);(287.05501,86.66);(289.07066,86.51);(289.07066,86.51);(289.07066,86.51);(289.07066,86.51);(289.07066,86.51);(289.07066,86.51);(289.07066,86.51);(289.07066,86.51);(295.10236,17.81);(411.12857,17.78);(419.09727,22.2);(433.11292,46.24);(433.11292,46.24);(507.11332,16.47);(549.16027,17.29);(549.16027,17.29);(549.16027,17.29);(551.13953,28.46);(551.13953,28.46);(551.13953,28.46);(551.13953,28.46);(551.13953,28.46);(551.13953,28.46);(551.13953,28.46);(565.15518,80.9);(565.15518,80.9);(565.15518,80.9);(565.15518,80.9);(565.15518,80.9);(565.15518,80.9);(565.15518,80.9);(565.15518,80.9);(565.15518,80.9);(565.15518,80.9);(565.15518,80.9);(565.15518,80.9);(567.17083,39.09);(567.17083,39.09);(567.17083,39.09);(567.17083,39.09);(567.17083,39.09);(567.17083,39.09);(567.17083,39.09);(567.17083,39.09);(567.17083,39.09);(567.17083,39.09);(567.17083,39.09);(567.17083,39.09);(583.16575,16.76);(583.16575,16.76);(583.16575,16.76);(583.16575,16.76);(583.16575,16.76);(583.16575,16.76);(583.16575,16.76);(583.16575,16.76);(583.16575,16.76);(583.16575,16.76);(583.16575,16.76);(583.16575,16.76);(583.16575,16.76);(583.16575,16.76);(583.16575,16.76);(583.16575,16.76);(727.20801,23.26);(727.20801,23.26);(727.20801,23.26);(727.20801,23.26);(743.20292,36.32);(743.20292,36.32);(743.20292,36.32);(743.20292,36.32);(743.20292,36.32);(745.21857,17.07);(745.21857,17.07);(745.21857,17.07);(745.21857,17.07);(745.21857,17.07);(745.21857,17.07);(745.21857,17.07);(745.21857,17.07);(787.20801,18.74);(787.20801,18.74);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11);(919.25026,35.11) |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Cyanidin-3-(2′′-xylose-6′′-feruloyl-glucose-galactoside) | Cyanidin-3-(2′′-xylose-6′′-feruloyl-glucose-galactoside) | human | plasma, urine | unchanged | 1h-3h | <20 nmol/L | <1% | C42H47O23 | 919.250264194 | Publications |