PhytoHub: Showing entry for Malvidin

Malvidin

Identification

PhytoHub ID

PHUB001455

Name

Malvidin

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

Not Available

Average Mass

331.299

Monoisotopic Mass

331.081229243

Chemical Formula

C₁₇H₁₅O₇

IUPAC Name

3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium

InChI Key

KZMACGJDUUWFCH-UHFFFAOYSA-O

InChI Identifier

InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1

SMILES

COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.30e-02 g/l
LogS (ALOGPS): -4.20
LogP (ALOGPS): 2.58
Hydrogen Acceptors: 7
Hydrogen Donors: 4
Rotatable Bond Count: 3
Polar Surface Area: 112.52000000000002
Refractivity: 95.05859999999998
Polarizability: 33.1013052898528
Formal Charge: 1
Physiological Charge: -1
pKa (strongest basic): -4.612156909893124
pKa (strongest acidic): 5.988279410536375
Number of Rings: 3
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
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 GC-MS	GC-MS	Positive	Not Available	View Spectrum	(120.020578,4.465953554);(121.0284026,2.594777649);(122.0362272,2.10952653);(148.0154921,2.457674902);(149.0233167,5.7654689);(150.0311413,4.442652807);(151.0389659,2.007894333);(152.0467905,3.356400753);(153.0546151,3.66345899);(164.0467905,1.994531836);(165.0182308,1.677581573);(165.0546151,1.685585007);(178.0260554,1.574545637);(180.0417046,1.943712819);(181.0495292,1.523176516);(260.0679171,1.472356725);(286.047182,2.77914054);(288.0628312,3.71501146);(289.0706558,1.677240509);(298.047182,1.901512768);(299.0550066,1.713274987);(300.0628312,6.404596875);(301.0706558,5.909908752);(302.0784804,7.705019075);(312.0628312,4.38109915);(313.0706558,3.146584854);(314.0420961,2.66601406);(315.0499207,3.712111447);(329.0655699,1.871570723);(330.0733945,8.101627052);(331.076793,1.579989215)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.01550142,3.224572907);(71.03115062,1.347718917);(73.04679982,1.934449895);(113.0417139,2.720552272);(211.0605026,1.025264848);(237.0577546,1.13005053);(253.089053,3.772280402);(265.0710659,0.9913936055);(281.1023643,1.259028803);(337.1285768,2.130253783);(351.1262389,1.924890367);(365.1055038,1.296011962);(365.1418881,1.290998972);(366.1497127,0.9139068874);(389.1234909,1.117105074);(489.1579288,1.30197996);(505.1892272,0.8850281218);(531.1684921,3.64811873);(532.1705789,1.603807408);(545.1841413,3.356298569);(546.1862624,1.51409288);(546.1919659,4.426134413);(547.1940884,1.997381076);(547.1997905,2.133695781);(548.1927554,0.9359854835);(548.2019143,0.9631927082);(573.1974526,1.703587943);(602.2001913,1.230005639);(603.2080159,7.795366255);(604.2099505,4.092895423);(605.2085958,2.18024415)
LC-MS/MS	LC-ESI-QFT	positive	low	View Spectrum	(150.0309,3.46);(178.026,1.85);(179.0339,9.74);(215.0702,2.03);(242.0574,18.65);(243.0649,2.42);(253.0497,2.44);(269.0445,5.18);(270.0525,49.71);(271.0602,4.03);(286.0475,3.21);(287.0552,50.78);(288.0636,2.54);(298.0475,23.35);(299.0553,67.95);(315.05,73.43);(316.0579,67.84);(331.0812,100.0)
LC-MS/MS	LC-ESI-IT	positive	low	View Spectrum	(150.132,3.01);(151.029,1.92);(166.0011,1.78);(178.1446,4.0);(179.0445,12.67);(242.0897,15.22);(243.1826,3.23);(245.0494,2.35);(269.1857,8.24);(270.0446,52.63);(271.0588,11.36);(286.1603,4.46);(287.0958,64.39);(288.1334,12.96);(298.0932,36.73);(299.0962,90.16);(315.1035,92.23);(316.0731,100.0);(331.1328,21.55)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(57.03403978,0.1533832092);(61.06533991,0.120411344);(73.0289544,0.2449681089);(77.06025453,0.1152502061);(127.0759046,0.0508123331);(129.0915547,0.050707835);(131.1072047,0.0504951601);(133.0864693,0.0449689802);(135.1021193,0.0424769185);(143.0708192,0.0378817631);(145.0864693,0.0378915652);(147.1021193,0.0449167311);(159.1021193,0.1332216185);(161.1177694,0.1332610555);(187.097034,0.0973517016);(189.112684,0.0973363303);(257.1388988,0.110834924);(259.1545488,0.110834924);(261.1701989,0.110834924);(271.1545488,0.0332683498);(273.1701989,0.0332909539);(275.185849,0.033615511);(301.1651135,0.0806137136);(303.1807636,0.0806137136);(305.1964136,0.0806137136);(315.1807636,0.0967154759);(317.1964136,0.0967154759);(329.1964136,3.188982471);(329.1964136,0.1348686282);(331.1756782,1.014904903);(332.0896029,93.33795746)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(57.03403978,2.042054117);(59.04968984,2.359124246);(75.04460446,0.2294519833);(87.04460446,0.2460841402);(123.0446045,0.2625047516);(127.0759046,0.5582468489);(129.0915547,0.466783104);(131.1072047,0.4651218871);(159.1021193,0.244989912);(161.1177694,0.3119374784);(227.1283341,0.2719238032);(229.1439842,0.2719238032);(271.1545488,0.2978667046);(273.1701989,0.302680705);(275.185849,0.3470736416);(283.1545488,0.8889299893);(285.1701989,1.794208717);(287.185849,0.9052787273);(297.1701989,1.756004981);(299.185849,1.77951975);(301.1651135,0.4132801676);(301.1651135,0.2578791422);(303.1807636,0.4132801676);(305.1964136,0.4132801676);(315.1807636,16.31640167);(315.1807636,0.4582026198);(317.1964136,16.51997828);(317.1964136,0.4582026198);(329.1964136,9.956064293);(331.1756782,4.315705848);(332.0896029,34.67601573)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(57.03403978,4.7476438);(69.03403978,4.655290967);(109.0653399,3.61111441);(111.0446045,1.859375357);(111.08099,4.060493963);(113.09664,4.890179168);(115.1122901,1.991004326);(123.0446045,3.738643699);(127.0759046,4.043105683);(129.0915547,4.390093564);(131.1072047,2.907474269);(145.0864693,2.085008375);(147.1021193,2.490916029);(155.0708192,2.757052493);(161.1177694,1.892325939);(171.1021193,2.889355449);(173.1177694,2.249059712);(215.1283341,1.863773349);(217.1439842,2.462835494);(257.1388988,2.694389586);(259.1545488,2.694389586);(261.1701989,2.694389586);(273.1701989,2.145929259);(275.185849,3.797772887);(301.1651135,2.327868534);(303.1807636,2.327868534);(305.1964136,2.327868534);(311.185849,2.173917953);(329.1964136,10.80328837);(329.1964136,2.113779262);(331.1756782,4.313791869)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.0597930254);(31.01838972,0.2925893709);(41.00273965,0.0620578862);(55.01838972,0.1793563758);(57.03403978,0.1125599955);(71.01330434,0.0267928359);(85.0289544,0.0569615223);(129.0551691,0.0607740831);(141.0551691,0.0504765182);(143.0708192,0.1709864769);(145.0864693,0.1538330066);(185.0813839,0.0513520536);(187.097034,0.0687041345);(229.1075986,0.0401010537);(231.1232487,0.0401010537);(233.1388988,0.0401010537);(269.1388988,0.0268758495);(271.1545488,0.0268758495);(273.1701989,0.0271316862);(299.1494635,0.0708631143);(299.1494635,0.0300744897);(301.1651135,0.0708631143);(303.1807636,0.0708631143);(313.1651135,0.0840004022);(313.1651135,0.130715993);(315.1807636,0.0840004022);(315.1807636,0.130717929);(327.1807636,2.079468836);(327.1807636,0.108519626);(329.1600281,1.253643968);(330.0739528,94.33884518)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(31.01838972,0.3298671711);(41.00273965,0.2859174873);(53.00273965,0.2860536971);(55.01838972,2.079591015);(57.03403978,0.3921262308);(71.01330434,0.2553895399);(85.0289544,4.767151419);(87.04460446,0.3235162836);(111.0446045,0.3467229041);(129.0551691,0.2227005718);(143.0708192,0.2126530218);(185.0813839,0.3063798832);(187.097034,0.3573099567);(269.1388988,0.4311461405);(271.1545488,0.4311461405);(273.1701989,0.4571895705);(285.1338134,1.122373822);(287.1494635,1.122373822);(289.1651135,1.307208083);(299.1494635,0.6352211367);(299.1494635,0.2168617213);(301.1651135,0.6352211367);(303.1807636,0.6352211367);(313.1651135,1.344026559);(313.1651135,0.5519403697);(315.1807636,1.344026559);(315.1807636,0.5530945799);(327.1807636,4.769573018);(327.1807636,0.1939306164);(329.1600281,5.916519327);(330.0739528,68.16754708)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,1.674703981);(53.00273965,1.461433707);(55.01838972,6.096310032);(57.03403978,4.934054028);(59.04968984,1.277072635);(71.01330434,3.436386467);(73.0289544,1.723631679);(85.0289544,2.760048429);(87.04460446,1.049703964);(109.0289544,1.852711736);(111.0446045,1.907006786);(115.0759046,0.9987429776);(125.023869,22.49495443);(129.0551691,6.74049319);(131.0708192,6.74352068);(141.0551691,1.472506927);(143.0708192,1.338956609);(215.1283341,1.471486267);(259.1545488,1.478214234);(269.1388988,1.511453051);(271.1545488,1.511453051);(273.1701989,2.704936886);(289.1651135,1.575172155);(299.1494635,4.863685082);(301.1651135,4.863685082);(303.1807636,4.863685082);(313.1651135,1.201207228);(315.1807636,1.201207228);(327.1807636,1.790422572);(329.1600281,1.802324356);(330.0739528,1.198829465)

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
Malvidin	Malvidin	human	urine	unchanged	No data	No data	<1%	C₁₇H₁₅O₇	331.081229243		Publications
Malvidin	Malvidin glucuronide	human	plasma, urine	host metabolism	1h-3h	<20 nmol/L	<1%	C₂₃H₂₃O₁₃	507.113317221	Detailed Intervention Studies	Publications
Malvidin-3-O-glucoside	Malvidin	in vitro (human) in vitro (pig)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₁₇H₁₅O₇	331.081229243		Publications

Inter-Individual Variations in Metabolism

Food Phytochemical	Metabolite	Effect	Value
Malvidin	Malvidin	Age	No effect
Malvidin	Malvidin	Bmi	No effect
Malvidin	Malvidin	Ethnicity	No effect
Malvidin	Malvidin	Genotype	No effect
Malvidin	Malvidin	Health_status	No effect
Malvidin	Malvidin	Microbiota	No effect
Malvidin	Malvidin	Sex	No effect
Malvidin	Malvidin	Smoking	No effect
Malvidin	Malvidin glucuronide	Age	Not studied
Malvidin	Malvidin glucuronide	Bmi	Not studied
Malvidin	Malvidin glucuronide	Ethnicity	Not studied
Malvidin	Malvidin glucuronide	Genotype	Not studied
Malvidin	Malvidin glucuronide	Health_status	Not studied
Malvidin	Malvidin glucuronide	Microbiota	Not studied
Malvidin	Malvidin glucuronide	Sex	Not studied
Malvidin	Malvidin glucuronide	Smoking	Not studied

Back

Showing entry for Malvidin

Identification

Structure for Malvidin

Calculated Properties

External Links

Taxonomy as Food Phytochemical

Spectra from Phytohub

Food Sources

Role as Biomarker of intake

Metabolism

Inter-Individual Variations in Metabolism