Peonidin 3-rutinoside
precursor
Showing entry for Peonidin 3-rutinoside
Identification
- PhytoHub ID
- PHUB001296
- Name
- Peonidin 3-rutinoside
- Systematic Name
- Not Available
- Synonyms
- 3'-Methylcyanidin 3-rutinoside
- CAS Number
- Not Available
- Average Mass
- 609.556
- Monoisotopic Mass
- 609.181396783
- Chemical Formula
- C28H33O15
- IUPAC Name
- 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2R,5R)-3,4,5-trihydroxy-6-({[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
- InChI Key
- ONQVTPMFYSRRLL-JEHDHEKGSA-O
- InChI Identifier
InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-15(31)6-12(29)7-16(13)41-26(18)11-3-4-14(30)17(5-11)38-2/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10?,19?,20-,21+,22-,23?,24?,25?,27+,28+/m1/s1
- SMILES
[H]C1=C(O[C@H]2OC(CO[C@H]3OC(C)[C@@H](O)[C@@H](O)C3O)[C@H](O)C(O)C2O)C(=[O+]C2=CC(O)=CC(O)=C12)C1=CC=C(O)C(OC)=C1
- Structure
Structure for Peonidin 3-rutinoside
Calculated Properties
- Solubility (ALOGPS)
- 7.21e-01 g/l
- LogS (ALOGPS)
- -2.95
- LogP (ALOGPS)
- 0.77
- Hydrogen Acceptors
- 15
- Hydrogen Donors
- 9
- Rotatable Bond Count
- 7
- Polar Surface Area
- 241.35999999999996
- Refractivity
- 151.60939999999997
- Polarizability
- 59.92378777445187
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6486860595724386
- pKa (strongest acidic)
- 6.39552464605778
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
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 Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Cyanidin 3-O-rutinoside | Polyphenols | Flavonoids | Anthocyanins | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Anthocyanidin-3-O-glycosides
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-O-methylated flavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Anthocyanidins", "Disaccharides", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Oxanes", "Phenoxy compounds", "Polyols", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Disaccharide", "Ether", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenoxy compound", "Polyol", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,1.8953455);(29.03912516,0.5209312521);(57.03403978,0.8923759572);(87.04460446,1.851405562);(117.0551691,0.7098977727);(129.0551691,0.5492533794);(147.0657338,7.206412896);(149.0813839,0.640285136);(161.0813839,0.3789373349);(163.0606485,0.6187403014);(165.0762985,1.490883906);(177.0762985,1.671435797);(179.0919486,0.7294486377);(189.0762985,1.235016674);(219.0868632,1.223572388);(221.1025133,0.3862435169);(231.0868632,0.4692526629);(249.0974279,1.845408676);(251.1130779,0.6119632362);(279.1079926,0.9109755677);(281.1236426,0.4096320209);(291.1079926,0.5453059827);(299.185849,0.5491408311);(301.201499,0.5491408311);(309.1185573,5.137152321);(315.1807636,0.8659495193);(317.1964136,0.8659495193);(327.1291219,1.233997427);(607.2965812,12.51183405);(609.2758457,0.7070790452);(610.1897704,50.7870323) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (45.03403978,1.715424257);(57.03403978,1.442263237);(75.04460446,0.581340584);(87.04460446,0.6144031944);(119.0708192,0.6921786112);(129.0551691,3.768839935);(131.0708192,1.012080884);(145.0500838,0.7521906896);(147.0657338,16.80778676);(149.0813839,1.037687587);(163.0606485,3.852524249);(165.0762985,3.755039422);(171.0657338,0.6313033976);(175.097034,0.5950882665);(177.0762985,0.7085625598);(189.0762985,2.385537739);(191.0919486,0.8579863228);(287.185849,0.5523864135);(289.201499,0.5523864135);(291.1079926,2.414031298);(293.1236426,1.633889261);(309.1185573,6.424739411);(311.1342073,1.210859831);(575.2703664,1.412561574);(577.2860165,1.412561574);(589.2860165,7.473599171);(593.2809311,2.248512688);(595.2965812,1.87084929);(607.2965812,22.10762402);(609.2758457,2.250616242);(610.1897704,7.22514511) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,1.571618762);(45.03403978,3.330648506);(57.03403978,5.962035002);(61.0289544,2.401043982);(69.03403978,2.549907441);(75.04460446,2.743883623);(85.0289544,1.829052565);(87.00821896,2.069631386);(87.04460446,6.756278049);(89.02386902,1.624570333);(89.06025453,1.851094594);(91.03951908,2.116744861);(105.0551691,1.963839548);(129.0551691,1.890498188);(129.0915547,1.550771035);(131.0708192,2.987446425);(145.0500838,2.095432444);(147.0657338,13.98264663);(161.0813839,4.714060156);(163.0606485,7.116082151);(165.0762985,2.083964216);(177.0762985,1.523054606);(189.0762985,5.916859794);(291.1079926,1.706304369);(293.1236426,2.192675134);(293.1236426,1.560518191);(299.185849,1.505486865);(309.1185573,1.940015194);(315.1807636,2.930502821);(317.1964136,2.930502821);(607.2965812,4.602830308) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,0.74032463);(56.99765427,4.078165291);(57.03403978,1.636431273);(59.01330434,1.191370778);(71.01330434,0.7901325516);(73.0289544,2.719919831);(87.00821896,3.730284396);(87.04460446,2.737386099);(89.02386902,1.661267418);(103.0395191,0.744688958);(117.0551691,1.592920128);(133.0500838,1.097168739);(145.0500838,6.165093401);(161.0449984,0.6286012678);(163.0606485,9.933455113);(189.0762985,0.6014783208);(219.0504777,0.7492764936);(219.0868632,1.021975143);(235.0817778,2.06743452);(249.0610424,0.65537035);(249.0974279,2.796321137);(265.0923425,0.6066310201);(279.1079926,2.140052314);(295.1029072,0.874006712);(307.1029072,2.215938699);(323.0978218,0.6078827772);(325.1134719,4.717459632);(605.2809311,4.25350615);(605.2809311,0.8785757782);(607.2601957,0.5537716788);(608.1741203,35.8131094) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,4.520195872);(55.01838972,0.8044600708);(56.99765427,0.9045242701);(57.03403978,0.8003931401);(59.01330434,3.983583543);(71.01330434,1.923013127);(73.0289544,1.387463655);(75.00821896,0.9375734903);(87.00821896,2.446411549);(87.04460446,1.544348152);(89.02386902,7.320182714);(91.03951908,0.6975242657);(133.0500838,1.393943534);(145.0500838,21.28334183);(161.0449984,2.287102524);(163.0606485,17.9811518);(175.0606485,0.6215950036);(177.0762985,0.8366602682);(189.0762985,1.261598692);(191.0919486,0.5942284145);(205.0712131,1.37294873);(219.0868632,1.342149782);(249.0974279,1.07679797);(277.0923425,0.8324639443);(279.1079926,1.582292404);(307.1029072,4.191737896);(325.1134719,2.923438317);(605.2809311,3.395598656);(605.2809311,0.9050283827);(607.2601957,0.8821279488);(608.1741203,7.966120053) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,2.087121465);(41.00273965,3.416443248);(43.01838972,9.166433238);(55.01838972,4.141605388);(56.99765427,2.24251787);(57.03403978,7.461202387);(59.01330434,5.78583825);(71.01330434,2.288984695);(73.0289544,7.558357483);(85.0289544,3.5303013);(87.04460446,1.21897243);(89.02386902,1.930494041);(89.06025453,1.872011206);(103.0395191,1.969487771);(109.0289544,1.053324987);(131.0344337,1.257811126);(145.0500838,9.942873481);(147.0293483,1.853332577);(163.0606485,14.13495141);(189.0762985,2.209375121);(203.0555631,2.009821791);(205.0712131,1.584259621);(219.0504777,1.189408473);(219.0868632,1.038916566);(221.0661278,1.020982911);(235.0817778,1.413301243);(249.0974279,1.160783241);(265.0923425,1.614424097);(285.1701989,1.300761372);(287.185849,1.300761372);(307.1029072,1.245139841) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Cyanidin 3-O-rutinoside | Blackberry | Fruit, Berries | Publications | Show | |
| Cyanidin 3-O-rutinoside | Blackcurrant | Fruit, Berries | Publications | Show | |
| Cyanidin 3-O-rutinoside | European plum | Fruit, Drupes | Publications | Show | |
| Cyanidin 3-O-rutinoside | Olive, black | Fruit, Drupes | Publications | Show | |
| Cyanidin 3-O-rutinoside | Peach | Fruit, Drupes | Publications | Show | |
| Cyanidin 3-O-rutinoside | Redcurrant | Fruit, Berries | Publications | Show | |
| Cyanidin 3-O-rutinoside | Strawberry | Fruit, Berries | Publications | Show | |
| Cyanidin 3-O-rutinoside | Sweet cherry | Fruit, Drupes | Publications | Show |
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 |
|---|
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|