precursor metabolite

Showing entry for Petunidin

Identification

PhytoHub ID
PHUB001419
Name
Petunidin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
317.272
Monoisotopic Mass
317.065579179
Chemical Formula
C16H13O7
IUPAC Name
2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1lambda4-chromen-1-ylium
InChI Key
AFOLOMGWVXKIQL-UHFFFAOYSA-O
InChI Identifier
InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1
SMILES
COC1=CC(=CC(O)=C1O)C1=[O+]C2=C(C=C1O)C(O)=CC(O)=C2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.16e-02 g/l
LogS (ALOGPS)
-3.93
LogP (ALOGPS)
2.43
Hydrogen Acceptors
7
Hydrogen Donors
5
Rotatable Bond Count
2
Polar Surface Area
123.52000000000002
Refractivity
90.57629999999999
Polarizability
31.090751031128157
Formal Charge
1
Physiological Charge
-1
pKa (strongest basic)
-4.912946742864687
pKa (strongest acidic)
5.993087935324707
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Anthocyanins

Taxonomy as Metabolite

Metabolite Family
(Poly)phenol metabolites
Metabolite Class
Flavonoid metabolites
Metabolite Sub-class
Anthocyanidins (parent and host metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
PetunidinPolyphenolsFlavonoidsAnthocyaninsShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
O-methylated flavonoids
Direct Parent Name
3'-O-methylated flavonoids
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Anisoles", "Anthocyanidins", "Catechols", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Organic cations", "Oxacyclic compounds", "Phenoxy compounds", "Polyols"]
External Descriptor Annotations
["Anthocyanidins", "anthocyanidin cation"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-hydroxyflavonoid", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alkyl aryl ether", "Anisole", "Anthocyanidin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Phenol ether", "Phenoxy compound", "Polyol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(120.020578,4.260114363);(121.0284026,2.245788861);(122.0362272,1.744242522);(136.0154921,3.653913862);(137.0233167,2.606589049);(138.0311413,1.823655821);(139.0389659,2.742913686);(148.0154921,2.3250154);(149.0233167,5.358160386);(150.0311413,6.128378915);(151.0389659,3.20514987);(152.0467905,1.861163307);(164.0104062,2.315958213);(165.0182308,1.914916898);(166.0260554,2.639330259);(167.03388,1.813749751);(244.0366187,1.321785341);(246.0522679,1.335234525);(272.0315328,3.050240765);(274.047182,3.593758912);(275.0550066,1.578761433);(286.047182,5.433528823);(287.0550066,4.38997116);(288.0628312,6.776308533);(298.047182,5.474043443);(299.0550066,3.568133306);(300.0264469,2.423132708);(301.0342715,3.877917537);(315.0499207,1.790398542);(316.0577453,7.391248258);(317.0611417,1.35649555)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(57.01550142,6.323741666);(71.03115062,1.149232481);(72.03897522,0.6457831861);(73.04679982,1.649552161);(89.04171392,0.6599939198);(99.02606472,1.02467496);(295.0816292,3.905135419);(296.0834957,0.9807338577);(311.1129276,5.792388851);(312.1148676,1.523013263);(351.1262389,3.475739803);(352.1279211,1.168477114);(366.1497127,0.7793104825);(395.1524514,2.543403006);(396.1542481,0.9144644335);(533.2025385,1.290542677);(563.2131018,0.943175421);(603.2080159,2.584505617);(604.2099505,1.356974241);(604.2158405,4.309702046);(605.2085958,0.722846505);(605.2177764,2.263421539);(605.2236651,2.058151533);(606.2164226,1.205696902);(606.2256022,1.081233729);(660.2240659,1.178573356);(661.225859,0.7057466073);(661.2318905,12.94935826);(662.2336847,7.756203904);(663.2323622,4.576737184);(664.2328352,1.706489695)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(120.020578,2.178491188);(121.0284026,2.184764271);(122.0362272,1.262369936);(136.0154921,2.274169205);(137.0233167,1.700908529);(138.0311413,1.186239344);(139.0389659,1.889222002);(148.0154921,1.074497343);(149.0233167,1.908868059);(150.0311413,2.735221932);(151.0389659,1.778166443);(152.0467905,0.9443659936);(164.0104062,1.24482143);(166.0260554,1.226553703);(244.0366187,1.178019429);(245.0444433,0.9965990778);(246.0522679,1.060956317);(272.0315328,2.133522959);(273.0393574,2.342423769);(274.047182,2.728047595);(275.0550066,1.246782957);(286.047182,3.955395505);(287.0550066,3.140564015);(288.0628312,5.012941589);(298.047182,2.852021431);(299.0550066,1.982382086);(300.0264469,2.220640245);(301.0342715,2.903746481);(315.0499207,1.254313152);(316.0577453,5.266738493);(317.0611417,0.9665900909)
LC-MS/MSLC-ESI-QFTpositivelowView Spectrum(218.0207,0.81);(229.049,0.76);(243.0652,0.7);(246.0521,1.2);(256.0364,0.63);(257.0443,4.76);(261.0758,0.59);(271.0601,0.93);(273.0395,0.6);(274.0471,6.91);(285.0396,1.03);(302.0417,100.0);(317.0653,41.42)
LC-MS/MSLC-ESI-ITpositivelowView Spectrum(205.1247,0.22);(218.0954,0.55);(218.9663,0.24);(229.1234,0.57);(242.9228,0.44);(246.1112,0.57);(256.2046,0.5);(257.0615,2.54);(258.0863,0.42);(271.1707,0.43);(273.1458,0.35);(274.1171,4.66);(284.2993,0.37);(285.1444,1.4);(302.07,100.0);(317.1819,1.63)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(57.03403978,0.1569991369);(61.06533991,0.1195697346);(73.0289544,0.1585832266);(77.06025453,0.0585293406);(87.04460446,0.0655241867);(121.0864693,0.0489079106);(127.0759046,0.0502977464);(129.0915547,0.0503777994);(131.1072047,0.0501660517);(145.0864693,0.1668343172);(147.1021193,0.1670484444);(187.097034,0.0832690647);(189.112684,0.0832690647);(243.1232487,0.061240405);(245.1388988,0.061240405);(247.1545488,0.061240405);(257.1388988,0.0691805641);(259.1545488,0.0690515816);(261.1701989,0.0691257467);(271.1545488,0.0766720569);(273.1701989,0.0753754306);(275.185849,0.0759689071);(287.1494635,0.0865431974);(289.1651135,0.0800512544);(291.1807636,0.0800512544);(301.1651135,0.2785699325);(303.1807636,0.2803812955);(315.1807636,3.84644216);(317.1600281,0.2099820788);(317.1600281,0.8262569863);(318.0739528,92.43325031)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(43.01838972,0.7539354476);(45.03403978,0.7245429289);(57.03403978,0.8644731846);(59.04968984,0.9446991674);(73.0289544,0.2108851344);(75.04460446,0.3457286932);(87.04460446,0.2757992822);(127.0759046,0.4406399532);(129.0915547,0.4836957307);(131.1072047,0.4818857899);(145.0864693,0.3525059497);(147.1021193,0.3906060748);(261.1701989,0.1653560261);(269.1388988,0.1780221718);(271.1545488,0.7164460685);(273.1701989,0.5303502781);(275.185849,0.3775970157);(283.1545488,1.086064618);(285.1338134,0.3923895549);(285.1701989,1.088766766);(287.1494635,1.00469913);(289.1651135,0.4646011993);(291.1807636,0.4646011993);(297.1701989,0.1707465024);(299.1494635,0.3958834521);(301.1651135,12.68721571);(303.1807636,12.75052098);(315.1807636,15.16263407);(317.1600281,1.500543682);(317.1600281,3.53841576);(318.0739528,41.05574848)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.01838972,1.810151628);(57.03403978,3.204914586);(69.03403978,4.3597056);(109.0653399,3.347086138);(111.0446045,2.342734955);(111.08099,3.767932562);(113.09664,4.54493732);(115.1122901,1.829844132);(123.0446045,6.080199254);(125.0602545,1.79326747);(127.0759046,4.60284344);(129.0915547,4.948458937);(131.1072047,3.559977811);(141.0551691,2.614484269);(143.0708192,1.63744062);(145.0864693,2.460864825);(147.1021193,3.327151836);(157.0864693,2.313196989);(159.1021193,2.420664745);(161.1177694,1.601162942);(243.1232487,2.000449718);(243.1596342,2.085856698);(245.1388988,2.000449718);(247.1545488,2.000449718);(287.1494635,2.581707623);(289.1651135,2.162740116);(291.1807636,2.162740116);(297.1701989,1.997951967);(299.1494635,1.767824835);(315.1807636,15.60504888);(317.1600281,3.067760554)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(15.0234751,0.0655413981);(17.00273965,0.0593873871);(31.01838972,0.2906044329);(41.00273965,0.1551419148);(43.01838972,0.0494199459);(55.01838972,0.180994863);(57.03403978,0.1119804315);(71.01330434,0.099739498);(85.0289544,0.1402650723);(115.0395191,0.0845114405);(141.0551691,0.0501340835);(143.0708192,0.1527893974);(145.0864693,0.1742089433);(185.0813839,0.0551003614);(187.097034,0.0551003614);(215.0919486,0.0398290066);(217.1075986,0.0398290066);(219.1232487,0.0398290066);(259.1545488,0.0370810293);(269.1388988,0.0572989422);(271.1545488,0.0572989422);(273.1701989,0.0578005087);(285.1338134,0.1056375546);(287.1494635,0.0780461195);(289.1651135,0.0786399203);(299.1494635,0.2661965189);(301.1651135,0.2661984473);(313.1651135,2.487529186);(315.1443781,0.0702448976);(315.1443781,1.174876266);(316.0583027,93.41874512)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(31.01838972,0.3153759766);(41.00273965,1.511007496);(53.00273965,0.3005865876);(55.01838972,1.721753419);(57.03403978,0.338046772);(71.01330434,5.130529816);(73.0289544,0.3492369598);(85.0289544,2.402513179);(87.04460446,0.2231242369);(111.0446045,0.33149729);(115.0395191,0.2405187059);(185.0813839,0.3667814805);(187.097034,0.3667814805);(255.1232487,0.3043915039);(257.1388988,0.3043915039);(259.1545488,0.3217508153);(269.1388988,0.177845406);(271.1181633,1.044554575);(271.1545488,0.177845406);(273.1338134,1.044554575);(273.1701989,0.1853269861);(275.1494635,1.249781918);(285.1338134,1.337972142);(287.1494635,1.157465477);(289.1651135,1.254262943);(299.1494635,1.343107576);(301.1651135,1.3442292);(313.1651135,5.635869271);(315.1443781,0.4413278007);(315.1443781,5.213617438);(316.0583027,63.86395206)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,3.229275192);(53.00273965,2.589793059);(55.01838972,5.008867346);(56.99765427,1.803465642);(57.03403978,3.18745936);(59.04968984,1.208763085);(67.01838972,1.460833324);(71.01330434,4.899273598);(73.0289544,2.275008326);(75.04460446,1.187419967);(85.0289544,1.677922261);(109.0289544,2.304671058);(111.0446045,1.797988022);(125.023869,21.78699993);(129.0551691,6.756464488);(131.0708192,6.677021491);(141.0551691,1.393743759);(201.112684,1.311905689);(229.1439842,1.301199782);(245.1388988,1.274583711);(255.1232487,1.120640998);(257.1388988,1.120640998);(259.1545488,2.755693303);(275.1494635,1.490917509);(285.1338134,3.810432523);(287.1494635,4.018507002);(289.1651135,5.553012208);(299.1494635,1.541729124);(301.1651135,2.046336574);(313.1651135,2.364212879);(316.0583027,1.045217788)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(289.07066,6.79);(289.07066,6.79);(289.07066,6.79);(289.07066,6.79);(289.07066,6.79);(289.07066,6.79);(289.07066,6.79);(289.07066,6.79);(289.07066,6.79);(289.07066,6.79);(289.07066,6.79);(289.07066,6.79);(289.07066,6.79);(289.07066,6.79);(289.07066,6.79);(289.07066,6.79);(299.05501,7.58);(299.05501,7.58);(299.05501,7.58);(299.05501,7.58);(299.05501,7.58);(299.05501,7.58);(299.05501,7.58);(299.05501,7.58);(299.05501,7.58);(299.05501,7.58);(299.05501,7.58);(299.05501,7.58);(299.05501,7.58);(299.05501,7.58);(299.05501,7.58);(299.05501,7.58);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(181.04954,8.4);(181.04954,8.4);(181.04954,8.4);(181.04954,8.4);(181.04954,8.4);(181.04954,8.4);(181.04954,8.4);(181.04954,8.4);(181.04954,8.4);(217.04954,6.49);(217.04954,6.49);(217.04954,6.49);(217.04954,6.49);(217.04954,6.49);(217.04954,6.49);(217.04954,6.49);(217.04954,6.49);(217.04954,6.49);(245.04445,8.25);(245.04445,8.25);(245.04445,8.25);(247.0601,6.01);(247.0601,6.01);(247.0601,6.01);(247.0601,6.01);(247.0601,6.01);(247.0601,6.01);(247.0601,6.01);(259.0601,4.81);(261.07575,4.81);(261.07575,4.81);(261.07575,4.81);(261.07575,4.81);(285.03936,12.54);(285.03936,12.54);(285.03936,12.54);(285.03936,12.54);(285.03936,12.54);(285.03936,12.54);(285.03936,12.54);(289.07066,23.55);(289.07066,23.55);(289.07066,23.55);(289.07066,23.55);(289.07066,23.55);(289.07066,23.55);(289.07066,23.55);(289.07066,23.55);(289.07066,23.55);(289.07066,23.55);(289.07066,23.55);(289.07066,23.55);(289.07066,23.55);(289.07066,23.55);(289.07066,23.55);(289.07066,23.55);(299.05501,23.85);(299.05501,23.85);(299.05501,23.85);(299.05501,23.85);(299.05501,23.85);(299.05501,23.85);(299.05501,23.85);(299.05501,23.85);(299.05501,23.85);(299.05501,23.85);(299.05501,23.85);(299.05501,23.85);(299.05501,23.85);(299.05501,23.85);(299.05501,23.85);(299.05501,23.85);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0);(317.06558,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(68.99711,13.37);(109.02841,22.13);(109.02841,22.13);(109.02841,22.13);(111.04406,19.94);(111.04406,19.94);(111.04406,19.94);(111.04406,19.94);(111.04406,19.94);(121.02841,41.64);(123.04406,23.87);(137.02332,86.25);(137.02332,86.25);(137.02332,86.25);(137.02332,86.25);(137.02332,86.25);(137.02332,86.25);(137.02332,86.25);(137.02332,86.25);(139.03897,29.55);(139.03897,29.55);(139.03897,29.55);(139.03897,29.55);(139.03897,29.55);(139.03897,29.55);(139.03897,29.55);(139.03897,29.55);(139.03897,29.55);(151.03897,79.65);(151.03897,79.65);(151.03897,79.65);(151.03897,79.65);(151.03897,79.65);(153.05462,17.44);(153.05462,17.44);(153.05462,17.44);(153.05462,17.44);(163.03897,38.71);(163.03897,38.71);(163.03897,38.71);(163.03897,38.71);(179.03389,24.81);(179.03389,24.81);(179.03389,24.81);(179.03389,24.81);(179.03389,24.81);(179.03389,24.81);(179.03389,24.81);(179.03389,24.81);(179.03389,24.81);(189.01824,14.5);(191.03389,15.61);(201.01824,79.96);(203.03389,100.0);(203.03389,100.0);(203.03389,100.0);(203.03389,100.0);(203.03389,100.0);(203.03389,100.0);(203.03389,100.0);(203.03389,100.0);(205.04954,13.34);(205.04954,13.34);(217.04954,53.77);(217.04954,53.77);(217.04954,53.77);(217.04954,53.77);(217.04954,53.77);(217.04954,53.77);(217.04954,53.77);(217.04954,53.77);(217.04954,53.77);(233.04445,21.57);(233.04445,21.57);(233.04445,21.57);(233.04445,21.57);(233.04445,21.57);(245.04445,23.24);(245.04445,23.24);(245.04445,23.24);(247.0601,62.96);(247.0601,62.96);(247.0601,62.96);(247.0601,62.96);(247.0601,62.96);(247.0601,62.96);(247.0601,62.96);(249.07575,14.96);(287.05501,21.02);(287.05501,21.02);(287.05501,21.02);(287.05501,21.02);(287.05501,21.02);(287.05501,21.02);(287.05501,21.02);(289.07066,56.04);(289.07066,56.04);(289.07066,56.04);(289.07066,56.04);(289.07066,56.04);(289.07066,56.04);(289.07066,56.04);(289.07066,56.04);(289.07066,56.04);(289.07066,56.04);(289.07066,56.04);(289.07066,56.04);(289.07066,56.04);(289.07066,56.04);(289.07066,56.04);(289.07066,56.04);(299.05501,64.07);(299.05501,64.07);(299.05501,64.07);(299.05501,64.07);(299.05501,64.07);(299.05501,64.07);(299.05501,64.07);(299.05501,64.07);(299.05501,64.07);(299.05501,64.07);(299.05501,64.07);(299.05501,64.07);(299.05501,64.07);(299.05501,64.07);(299.05501,64.07);(299.05501,64.07);(301.03428,22.83);(301.03428,22.83);(301.03428,22.83);(301.03428,22.83);(301.03428,22.83);(301.03428,22.83)

Food Sources

NameGroup
BlueberryFruit, BerriesShow
GrapesFruit, BerriesShow
Red wineBeverages, AlcoholicShow

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
PetunidinBlueberryFruit, BerriesShow
PetunidinGrapesFruit, BerriesShow
PetunidinRed wineBeverages, AlcoholicShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Petunidin PetunidinhumanurineunchangedNo dataNo data<1%C16H13O7317.065579179 Publications
Petunidin Petunidin glucuronidehumanplasma, urinehost metabolism8h-12h<20 nmol/LNot AvailableC22H21O13 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Petunidin PetunidinAgeNo effect
Petunidin PetunidinBmiNo effect
Petunidin PetunidinEthnicityNo effect
Petunidin PetunidinGenotypeNo effect
Petunidin PetunidinHealth_statusNo effect
Petunidin PetunidinMicrobiotaNo effect
Petunidin PetunidinSexNo effect
Petunidin PetunidinSmokingNo effect
Petunidin Petunidin glucuronideAgeNot studied
Petunidin Petunidin glucuronideBmiNot studied
Petunidin Petunidin glucuronideEthnicityNot studied
Petunidin Petunidin glucuronideGenotypeNot studied
Petunidin Petunidin glucuronideHealth_statusNot studied
Petunidin Petunidin glucuronideMicrobiotaNot studied
Petunidin Petunidin glucuronideSexNot studied
Petunidin Petunidin glucuronideSmokingNot studied
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