precursor

Showing entry for Cyanidin 3-(caffeoyl-sophoroside) 5-glucoside

Identification

PhytoHub ID
PHUB002688
Name
Cyanidin 3-(caffeoyl-sophoroside) 5-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
935.813
Monoisotopic Mass
935.245178814
Chemical Formula
C42H47O24
IUPAC Name
Not Available
InChI Key
YZJPIJNLTTVHHD-GXKMNUNHSA-O
InChI Identifier
InChI=1S/C42H46O24/c43-12-26-30(51)33(54)36(57)40(63-26)61-24-10-17(45)9-23-18(24)11-25(38(60-23)16-3-5-20(47)22(49)8-16)62-42-39(35(56)31(52)27(13-44)64-42)66-41-37(58)34(55)32(53)28(65-41)14-59-29(50)6-2-15-1-4-19(46)21(48)7-15/h1-11,26-28,30-37,39-44,51-58H,12-14H2,(H4-,45,46,47,48,49,50)/p+1/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,39-,40-,41+,42-/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)\C=C\C4=CC=C(O)C(O)=C4)[C@@H](O)[C@H](O)[C@H]2O)C(=[O+]3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.59e-01 g/l
LogS (ALOGPS)
-3.05
LogP (ALOGPS)
1.21
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

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Anthocyanins

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(43.01838972,1.421834113);(45.03403978,0.5022573414);(73.0289544,1.335766295);(85.0289544,0.6503752036);(103.0395191,1.811302815);(105.0551691,0.5161787246);(129.0915547,0.4713543538);(131.1072047,0.4713543538);(133.0500838,0.7637379942);(145.0500838,0.8728782637);(163.0606485,5.96575867);(173.1177694,0.5660733847);(175.1334195,0.5660733847);(181.0712131,0.8383907356);(447.2230223,0.5446086661);(449.2386724,0.5207390843);(463.2179369,0.7971904911);(465.233587,0.7971904911);(609.2758457,0.8027140951);(611.2914958,0.7590101097);(625.2707604,0.7883648009);(627.2864104,0.7883648009);(771.3286692,0.9358934409);(773.3443192,0.9358934409);(781.3857901,0.4649206305);(783.4014402,0.4304130172);(797.3807047,0.818326288);(799.3963548,0.818326288);(925.4280488,0.8121470028);(936.2535524,49.0426076);(943.4386135,23.18995412)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(43.01838972,3.243264226);(45.03403978,1.523634973);(47.04968984,0.3188939019);(55.01838972,0.8123831798);(57.03403978,0.3106006762);(59.04968984,0.4702793373);(73.0289544,0.9492672084);(75.04460446,0.3712205696);(89.06025453,0.2916791539);(103.0395191,0.4332184404);(145.0500838,4.157153028);(147.0657338,1.584250827);(163.0606485,8.824263472);(165.0762985,1.27703327);(181.0712131,0.3538315296);(215.1283341,0.3014903348);(217.1439842,0.3014903348);(219.1596342,0.3014903348);(433.2073723,0.3578550655);(435.2230223,0.3578550655);(437.2386724,0.3578550655);(591.2652811,0.2971279897);(609.2758457,0.4162495477);(771.3286692,0.3060814887);(773.3443192,0.3060814887);(781.3857901,0.3106581549);(925.4280488,32.5845233);(929.4229635,2.394756148);(931.4386135,2.394756148);(936.2535524,3.618128999);(943.4386135,30.47262674)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.01838972,11.74966016);(45.03403978,3.105650192);(55.01838972,1.558951861);(57.03403978,1.301818006);(59.01330434,1.295343307);(73.0289544,2.19736375);(87.00821896,2.140341006);(89.02386902,2.051757405);(91.03951908,1.064107537);(101.023869,1.948783634);(103.0395191,3.092290274);(105.0551691,1.116124259);(121.0500838,1.177657776);(129.0915547,1.309543195);(131.1072047,1.309543195);(145.0500838,4.124980234);(147.0657338,6.113228715);(163.0606485,23.51737499);(591.2652811,1.347517644);(609.2758457,1.088888119);(771.3286692,1.538000261);(773.3443192,1.538000261);(779.37014,1.157315132);(781.3857901,2.365297455);(869.4018341,1.07403742);(871.4174842,1.07403742);(899.4123988,2.099620264);(901.4280488,2.099620264);(903.4436989,1.5211639);(925.4280488,5.471749673);(943.4386135,7.45023269)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(41.00273965,0.4426180717);(43.01838972,0.9782363518);(45.03403978,0.5960090603);(56.99765427,0.6975422739);(59.01330434,1.39607393);(73.0289544,1.705530523);(85.0289544,0.5746255148);(87.00821896,0.670811326);(89.02386902,3.599892745);(91.03951908,0.4381731145);(101.023869,0.5688602394);(103.0395191,3.938626504);(119.0344337,0.6027079969);(133.0500838,2.829582653);(135.0657338,0.634648503);(149.0449984,1.328033593);(161.0449984,2.516455651);(171.1021193,0.7034686775);(173.1177694,0.7078271724);(179.0555631,2.001846451);(187.097034,0.5213333462);(189.112684,0.5213333462);(607.2601957,0.8225178077);(609.2758457,0.8225178077);(853.370534,0.6156931141);(855.386184,0.6156931141);(857.4018341,0.6156931141);(867.386184,0.5941464142);(869.4018341,0.5941464142);(934.2379024,54.147899);(941.4229635,13.19745617)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(17.00273965,0.8331690891);(41.00273965,1.61628601);(43.01838972,4.546011369);(45.03403978,2.161986326);(59.01330434,3.646974519);(71.01330434,1.388329263);(73.0289544,5.994521372);(75.04460446,0.7092929936);(87.04460446,0.7480440257);(89.02386902,1.409737414);(101.023869,1.409477773);(103.0395191,2.720715596);(105.0551691,1.198548713);(117.0551691,0.7189552511);(131.0344337,1.515812029);(133.0500838,3.35239491);(149.0449984,0.7825814494);(161.0449984,9.769378899);(171.1021193,0.7464918385);(173.1177694,0.7800843616);(179.0555631,6.106399677);(187.097034,0.6298671409);(189.112684,0.6298671409);(607.2601957,1.387171165);(609.2758457,1.387171165);(769.3130191,1.096544332);(771.3286692,1.096544332);(927.4073134,1.550263802);(929.4229635,1.550263802);(934.2379024,19.07560212);(941.4229635,19.44151212)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,5.741941297);(43.01838972,20.66899217);(45.03403978,5.640019061);(55.01838972,1.582396695);(56.99765427,2.964798359);(59.01330434,11.47001489);(61.0289544,1.300313784);(71.01330434,3.38126922);(73.0289544,5.721868117);(89.02386902,3.576581048);(101.023869,1.060809119);(103.0395191,1.90874639);(105.0551691,1.218272643);(131.0344337,3.580261508);(147.0293483,2.456699532);(149.0449984,1.948668251);(161.0449984,2.899784548);(291.1079926,1.31665808);(293.1236426,1.31665808);(431.1917222,1.834488486);(433.2073723,1.834488486);(435.2230223,1.834488486);(465.1972015,2.724656264);(467.2128516,2.724656264);(765.35449,1.109634674);(767.37014,1.109634674);(769.3857901,1.109634674);(837.3756194,1.490907006);(839.3912694,1.490907006);(841.4069195,1.490907006);(941.4229635,1.490844191)

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cyanidin 3-(caffeoyl-sophoroside) 5-glucoside Cyanidin 3-(caffeoyl-sophoroside) 5-glucosidehumanurineunchangedNo dataNo dataNot AvailableC42H47O24935.245178814 Publications
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