precursor

Showing entry for Delphinidin

Identification

PhytoHub ID
PHUB001418
Name
Delphinidin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
303.245
Monoisotopic Mass
303.049929114
Chemical Formula
C15H11O7
IUPAC Name
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
InChI Key
JKHRCGUTYDNCLE-UHFFFAOYSA-O
InChI Identifier
InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1
SMILES
OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.08e-02 g/l
LogS (ALOGPS)
-3.68
LogP (ALOGPS)
2.07
Hydrogen Acceptors
7
Hydrogen Donors
6
Rotatable Bond Count
1
Polar Surface Area
134.52
Refractivity
86.094
Polarizability
29.02372974263152
Formal Charge
1
Physiological Charge
-2
pKa (strongest basic)
-5.8714417625155875
pKa (strongest acidic)
5.982811040304167
Number of Rings
3
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

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
Hydroxyflavonoids
Direct Parent Name
7-hydroxyflavonoids
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "Anthocyanidins", "Benzene and substituted derivatives", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic cations", "Oxacyclic compounds", "Polyols", "Pyrogallols and derivatives"]
External Descriptor Annotations
["Anthocyanidins", "anthocyanidin cation"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Anthocyanidin", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzopyran", "Heteroaromatic compound", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Polyol", "Pyrogallol derivative"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(120.020578,4.926549399);(121.0284026,4.496467484);(122.0362272,2.833917867);(124.0154921,1.565257459);(125.0233167,2.875867378);(136.0154921,3.256175442);(137.0233167,2.969011247);(148.0154921,2.711147052);(149.0233167,2.503765247);(149.994757,1.776685685);(150.0311413,4.900845531);(151.0025816,1.334741398);(151.0389659,2.214978392);(152.0104062,2.193245501);(152.0467905,2.170259782);(153.0182308,1.718720599);(164.0104062,1.629523651);(165.0182308,2.046152353);(231.0287941,1.35538145);(232.0366187,1.584552622);(258.0158836,3.183007964);(260.0315328,4.493575932);(261.0393574,1.892156131);(272.0315328,5.247719572);(273.0393574,4.770514411);(274.047182,6.5174212);(284.0315328,5.931782472);(285.0393574,3.95475027);(301.0342715,1.394056655);(302.0420961,9.856178881);(303.0454902,1.695590974)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(57.01550142,0.9815933385);(71.03115062,1.749800968);(72.03897522,1.043383887);(73.04679982,2.514763726);(89.04171392,4.581398564);(265.0710659,1.320082278);(279.0503308,0.9627830254);(281.06598,1.337154063);(281.1023643,4.769082912);(282.1042326,1.197348215);(295.0816292,3.219900849);(297.0972784,5.142752223);(298.0991502,1.293091412);(351.1262389,2.704516965);(365.1418881,1.650894301);(366.1497127,1.006841595);(548.189628,1.174252324);(575.1767175,1.978728153);(576.1785836,0.9934287223);(589.1923667,3.652198616);(590.1942678,1.875579778);(590.2001913,4.032653362);(591.1928441,0.9998936388);(591.2020937,2.071566591);(591.2080159,1.803954281);(592.2006708,1.104364678);(592.2099196,0.9269586194);(646.2084167,0.9901265553);(647.2162413,6.961144565);(648.2180035,4.089466275);(649.2166209,2.413274075)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(120.020578,3.611507131);(121.0284026,3.441372588);(122.0362272,1.898686159);(124.0154921,1.024655606);(125.0233167,1.882612739);(136.0154921,2.640290828);(137.0233167,2.304839115);(148.0154921,1.774782807);(149.0233167,1.774990414);(149.994757,1.163061666);(150.0311413,3.208212694);(151.0025816,1.203007995);(151.0389659,1.449978733);(152.0104062,1.435751854);(152.0467905,1.420704843);(153.0182308,1.12511631);(164.0104062,1.27417294);(165.0182308,1.69832904);(230.0209695,1.390012621);(231.0287941,1.240223006);(232.0366187,1.911681172);(258.0158836,1.92465419);(260.0315328,2.819334393);(261.0393574,1.255453419);(272.0315328,4.315375121);(273.0393574,3.6907663);(274.047182,5.828531579);(284.0315328,2.918310218);(285.0393574,2.076747812);(302.0420961,6.139097498);(303.0454902,1.056129199)
LC-MS/MSLC-ESI-QFTpositivelowView Spectrum(149.0232,1.12);(150.0311,1.89);(153.0181,1.2);(165.0181,1.45);(179.0342,1.67);(187.0387,2.39);(191.0337,1.85);(201.0546,4.3);(205.0492,3.05);(211.0387,0.87);(213.0545,3.4);(215.0336,3.17);(219.0649,2.23);(229.0494,23.65);(233.0442,1.55);(239.0337,1.26);(246.0522,1.69);(247.06,8.92);(257.0442,99.47);(275.0549,4.48);(285.0394,3.99);(303.0498,100.0)
LC-MS/MSLC-ESI-ITpositivelowView Spectrum(149.0479,4.07);(150.0542,4.79);(153.0268,3.33);(163.0523,2.56);(165.0427,3.71);(173.0815,2.22);(173.1974,2.53);(186.9812,3.56);(191.1038,5.31);(201.0173,7.33);(205.0839,3.58);(213.0931,4.33);(215.1104,4.58);(219.0955,2.79);(229.0863,22.79);(247.0951,8.19);(257.0397,100.0);(275.112,6.94);(285.0799,8.21);(303.0787,45.2)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(43.01838972,0.0264191988);(73.0289544,0.0758506172);(127.0759046,0.0509408257);(129.0915547,0.0510215198);(131.0708192,0.1340870264);(131.1072047,0.0508080764);(133.0864693,0.134131556);(143.0708192,0.0420330204);(145.0864693,0.0420428578);(147.1021193,0.04189497);(187.097034,0.0898852863);(189.112684,0.0898852863);(213.112684,0.0332680344);(215.1283341,0.0332913048);(217.1439842,0.0332913048);(229.1075986,0.0504928653);(231.1232487,0.0504928653);(233.1388988,0.0504928653);(257.1388988,0.033439529);(259.1181633,0.025368971);(259.1545488,0.0334611883);(261.1701989,0.0335595981);(273.1338134,0.09972609);(275.1494635,0.0997235938);(277.1651135,0.0997235938);(287.1494635,0.1320160308);(289.1651135,0.1316417019);(301.1651135,3.763733703);(301.1651135,0.1357035605);(303.1443781,0.1839464773);(304.0583027,94.14762648)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(43.01838972,0.1342045263);(61.0289544,0.2383376863);(87.04460446,0.2958927937);(127.0759046,0.503818855);(129.0915547,0.5508284315);(131.0708192,0.3717720893);(131.1072047,0.5488522843);(133.0864693,0.3724345236);(143.0708192,0.1639988012);(145.0864693,0.1644158198);(147.1021193,0.1605288155);(215.1283341,0.1247241765);(217.1439842,0.1247241765);(227.1283341,0.2362630626);(229.1439842,0.2428937719);(231.1596342,0.2428937719);(261.1701989,0.1316187456);(269.1388988,0.8041990151);(271.1181633,0.1536249157);(271.1545488,0.8055661157);(273.1338134,0.6983176345);(275.1494635,0.5440950838);(277.1651135,0.5440950838);(283.1545488,0.2023920169);(285.1338134,0.1881623393);(287.1494635,11.39506204);(289.1651135,11.46405322);(301.1651135,17.36641509);(301.1651135,0.3289381916);(303.1443781,1.50802989);(304.0583027,49.38884703)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.01838972,1.794820333);(69.03403978,5.575152236);(109.0653399,3.685143512);(111.0446045,1.882682652);(111.08099,4.142958481);(113.09664,4.988217912);(115.1122901,2.03462194);(123.0446045,4.561826272);(125.0602545,1.833885948);(127.0395191,2.80492758);(127.0759046,4.139277145);(129.0915547,4.515252653);(131.1072047,3.004802742);(133.0864693,2.095019583);(143.0708192,4.114861053);(145.0864693,4.419314041);(147.1021193,3.527824483);(215.1283341,1.563318798);(217.1439842,1.563318798);(229.1075986,1.790004594);(231.1232487,1.790004594);(233.1388988,1.790004594);(239.1283341,1.690440396);(241.1439842,2.610217765);(243.1596342,3.534507174);(273.1338134,2.57538338);(275.1494635,2.573107126);(277.1651135,2.573107126);(283.1545488,2.221542718);(301.1651135,12.42424518);(301.1651135,2.180209189)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,0.0603377118);(41.00273965,0.1568220902);(43.01838972,0.0502861676);(56.99765427,0.036083175);(71.01330434,0.1529631601);(111.0446045,0.0255334074);(127.0759046,0.0260423602);(129.0915547,0.0260423602);(141.0551691,0.0500427764);(143.0708192,0.1653352483);(145.0864693,0.1653352483);(185.0813839,0.0492406667);(187.097034,0.0492479027);(201.0762985,0.0404663555);(203.0919486,0.0404663555);(205.1075986,0.0404663555);(225.112684,0.034298292);(227.1283341,0.0342991232);(229.1439842,0.0342991101);(255.1232487,0.0498104455);(257.1388988,0.0498104455);(259.1545488,0.0498111812);(271.1181633,0.0789800453);(273.1338134,0.0790068968);(275.1494635,0.0798229004);(285.1338134,0.1636512706);(287.1494635,0.1636512706);(299.1494635,2.417826821);(299.1494635,0.1095081889);(301.128728,0.0518400966);(302.0426527,95.46867257)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(41.00273965,1.591515092);(43.01838972,0.1880313357);(56.99765427,0.1183121472);(71.01330434,3.12587707);(73.0289544,0.3148981406);(111.0446045,0.3839966671);(115.0395191,0.16154898);(131.0708192,0.1059967934);(173.0813839,0.0956032015);(175.097034,0.0956032015);(185.0813839,0.4511182908);(187.097034,0.4555856789);(189.112684,0.1255625987);(225.112684,0.0965247134);(227.1283341,0.0967290367);(229.1439842,0.0969015661);(241.1075986,0.210951161);(243.1232487,0.210951161);(245.1388988,0.2110784548);(255.1232487,0.1221702989);(257.1388988,0.1221702989);(259.1545488,0.1224173977);(271.1181633,1.309743959);(273.1338134,1.326600008);(275.1494635,1.450382588);(285.1338134,0.9719869223);(287.1494635,0.9719869223);(299.1494635,6.325150239);(299.1494635,0.2151577174);(301.128728,0.2674916658);(302.0426527,78.65795669)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,3.646746929);(43.01838972,1.406626566);(53.00273965,1.868767507);(56.99765427,1.647268846);(57.03403978,2.61784634);(59.04968984,1.811743815);(67.01838972,2.772811852);(71.01330434,3.816415456);(83.01330434,4.652389452);(99.04460446,2.073332028);(111.0446045,2.392277088);(113.0602545,1.845288902);(115.0759046,1.529854324);(125.023869,14.45650804);(129.0551691,8.882650216);(131.0708192,8.918952962);(143.0708192,1.490326032);(145.0864693,1.490326032);(187.097034,1.783821377);(189.112684,1.323189206);(229.1439842,1.237630017);(241.1075986,1.285813769);(243.1232487,1.285813769);(245.1388988,2.161598217);(271.1181633,3.253330736);(273.1338134,3.714988882);(275.1494635,6.78296497);(285.1338134,2.242083134);(287.1494635,2.242083134);(299.1494635,2.936352898);(302.0426527,2.4301975)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(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)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(233.04445,6.05);(233.04445,6.05);(233.04445,6.05);(247.0601,11.17);(275.05501,16.26);(275.05501,16.26);(275.05501,16.26);(275.05501,16.26);(275.05501,16.26);(275.05501,16.26);(275.05501,16.26);(275.05501,16.26);(275.05501,16.26);(275.05501,16.26);(275.05501,16.26);(275.05501,16.26);(275.05501,16.26);(275.05501,16.26);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(285.03936,14.87);(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)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(121.02841,38.42);(121.02841,38.42);(123.04406,24.09);(137.02332,91.39);(137.02332,91.39);(137.02332,91.39);(137.02332,91.39);(137.02332,91.39);(137.02332,91.39);(137.02332,91.39);(151.03897,59.0);(151.03897,59.0);(151.03897,59.0);(151.03897,59.0);(189.01824,17.15);(189.01824,17.15);(201.01824,92.18);(203.03389,92.85);(205.04954,86.36);(217.04954,18.26);(217.04954,18.26);(229.04954,23.34);(229.04954,23.34);(231.0288,55.58);(231.0288,55.58);(231.0288,55.58);(233.04445,100.0);(233.04445,100.0);(233.04445,100.0);(235.0601,29.63);(235.0601,29.63);(243.0288,15.81);(243.0288,15.81);(245.04445,43.78);(245.04445,43.78);(247.0601,33.91);(257.04445,79.75);(257.04445,79.75);(257.04445,79.75);(257.04445,79.75);(257.04445,79.75);(257.04445,79.75);(257.04445,79.75);(257.04445,79.75);(257.04445,79.75);(257.04445,79.75);(257.04445,79.75);(257.04445,79.75);(273.03936,15.5);(273.03936,15.5);(273.03936,15.5);(273.03936,15.5);(273.03936,15.5);(273.03936,15.5);(273.03936,15.5);(273.03936,15.5);(275.05501,62.99);(275.05501,62.99);(275.05501,62.99);(275.05501,62.99);(275.05501,62.99);(275.05501,62.99);(275.05501,62.99);(275.05501,62.99);(275.05501,62.99);(275.05501,62.99);(275.05501,62.99);(275.05501,62.99);(275.05501,62.99);(275.05501,62.99);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87);(285.03936,82.87)

Food Sources

NameGroup
BlackcurrantFruit, BerriesShow
BlueberryFruit, BerriesShow
GrapesFruit, BerriesShow
PomegranateFruit, Tropical fruitsShow
Red raspberryFruit, BerriesShow
Red wineBeverages, AlcoholicShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Delphinidin DelphinidinhumanurineunchangedNo dataNo data<1%C15H11O7303.049929114 Publications
Delphinidin Delphinidin glucuronidehumanplasma, urinehost metabolism5h-8h<20 nmol/LNot AvailableC21H19O13 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Delphinidin DelphinidinAgeNo effect
Delphinidin DelphinidinBmiNo effect
Delphinidin DelphinidinEthnicityNo effect
Delphinidin DelphinidinGenotypeNo effect
Delphinidin DelphinidinHealth_statusNo effect
Delphinidin DelphinidinMicrobiotaNo effect
Delphinidin DelphinidinSexNo effect
Delphinidin DelphinidinSmokingNo effect
Delphinidin Delphinidin glucuronideAgeNot studied
Delphinidin Delphinidin glucuronideBmiNot studied
Delphinidin Delphinidin glucuronideEthnicityNot studied
Delphinidin Delphinidin glucuronideGenotypeNot studied
Delphinidin Delphinidin glucuronideHealth_statusNot studied
Delphinidin Delphinidin glucuronideMicrobiotaNot studied
Delphinidin Delphinidin glucuronideSexNot studied
Delphinidin Delphinidin glucuronideSmokingNot studied
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