Isorhoifolin
precursor
Showing entry for Isorhoifolin
Identification
- PhytoHub ID
- PHUB000888
- Name
- Isorhoifolin
- Systematic Name
- Not Available
- Synonyms
- Apigenin 7-O-rutinoside
- CAS Number
- Not Available
- Average Mass
- 578.523
- Monoisotopic Mass
- 578.163555646
- Chemical Formula
- C27H30O14
- IUPAC Name
- 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one
- InChI Key
- FKIYLTVJPDLUDL-WCDRIBADSA-N
- InChI Identifier
InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18-,20-,21-,22+,23+,24+,25-,26+,27-/m1/s1
- SMILES
C[C@H]1O[C@H](OC[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
- Structure
Structure for Isorhoifolin
Calculated Properties
- Solubility (ALOGPS)
- 1.91e+00 g/l
- LogS (ALOGPS)
- -2.48
- LogP (ALOGPS)
- -0.00
- Hydrogen Acceptors
- 14
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 6
- Polar Surface Area
- 225.05999999999997
- Refractivity
- 135.92790000000002
- Polarizability
- 56.43798016483737
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.612182351683661
- pKa (strongest acidic)
- 7.297634775502368
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavones
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Flavonoid-7-O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "Acetals", "Benzene and substituted derivatives", "Chromones", "Disaccharides", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Pyranones and derivatives", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Disaccharide", "Flavone", "Flavonoid-7-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Polyol", "Pyran", "Pyranone", "Secondary alcohol", "Vinylogous acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.8773254543);(87.04460446,0.7789441295);(117.0551691,0.3536213342);(145.0500838,0.5648944461);(147.0657338,3.483559946);(163.0606485,0.4895172486);(165.0762985,0.6740652868);(177.0762985,0.8078800434);(189.0762985,0.4946944912);(219.0868632,0.5534192305);(249.0974279,0.9116636959);(253.0500838,0.5982125541);(255.0657338,1.428837509);(271.0606485,37.65129693);(275.0919486,0.4087674163);(277.1075986,0.4087674163);(279.1079926,0.4420667369);(279.1232487,0.4087674163);(281.1388988,0.4003555547);(283.1545488,0.4003555547);(285.1701989,0.4003555547);(309.1185573,2.032587222);(397.0923425,0.6826141236);(415.1029072,4.610966392);(433.1134719,2.706079936);(485.1295159,0.4033391091);(517.1346012,0.43584154);(519.1502513,0.353385114);(543.1502513,1.562890987);(561.160816,18.76336723);(579.1713807,15.91156039) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (45.03403978,1.105541402);(57.03403978,0.308157196);(95.04968984,0.2951175888);(117.0551691,0.2984489672);(119.0708192,0.3187262405);(129.0551691,1.526653482);(145.0500838,0.4969610039);(147.0657338,4.797357352);(161.0449984,0.428654347);(163.0606485,2.230176512);(165.0762985,1.351103111);(179.0344337,0.3578474559);(189.0762985,0.3386447808);(229.0500838,0.6336640211);(241.0500838,2.297144528);(245.0449984,0.3601560684);(253.0500838,4.558347554);(255.0657338,0.7873436099);(271.0606485,58.39801004);(291.1079926,0.6409235443);(309.1185573,1.412310912);(311.0555631,0.3789020434);(397.0923425,0.5488208732);(415.1029072,5.908545555);(417.1185573,0.5289765473);(433.1134719,4.011169995);(535.1451659,0.3111193993);(543.1502513,0.7505142217);(549.160816,0.7354605241);(561.160816,2.760452823);(579.1713807,1.124748302) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (45.03403978,2.244718495);(55.01838972,1.894358421);(57.03403978,1.798793611);(75.04460446,1.373182333);(79.01838972,1.494030761);(87.00821896,1.10984764);(87.04460446,1.460620109);(119.0496898,3.211147887);(131.0708192,1.565312419);(145.0289544,1.206412134);(145.0500838,1.224167404);(147.0657338,3.743234444);(153.0187836,1.809341749);(159.0657338,1.105103953);(161.0449984,1.417156614);(161.0813839,1.352408948);(163.0606485,5.907305895);(177.0762985,1.422766006);(229.0500838,2.350989137);(241.0500838,11.17067685);(253.0500838,6.408990846);(255.0657338,2.001155192);(271.0606485,32.42295088);(271.0817778,1.110356376);(275.0919486,1.114435953);(277.1075986,1.114435953);(279.1232487,1.114435953);(415.1029072,1.404021084);(517.1346012,1.277952898);(519.1502513,1.105604398);(561.160816,2.064085665) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,0.6144889579);(56.99765427,2.525421359);(57.03403978,1.107666674);(59.01330434,0.9493323131);(71.01330434,0.7894234211);(73.0289544,2.047134958);(87.00821896,2.364021954);(87.04460446,2.089077666);(89.02386902,1.076483385);(93.03403978,0.6840160182);(101.023869,0.9689642185);(117.0551691,1.262588676);(133.0500838,0.7534236168);(145.0500838,4.673699925);(163.0606485,6.758524673);(219.0868632,0.7650591537);(235.0817778,1.469329499);(249.0974279,2.066084648);(269.0449984,21.85386365);(279.1079926,1.799863605);(307.1029072,0.8164207546);(311.0555631,1.338743011);(327.0504777,0.782578088);(413.0872571,2.492586755);(431.0978218,5.157593109);(473.1083865,1.114500844);(489.1033011,1.358149572);(491.1189512,0.7902444774);(547.1451659,0.93540569);(559.1451659,6.545533052);(577.1557306,22.04977627) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.5540911949);(43.01838972,3.059465291);(59.01330434,2.039851702);(71.01330434,0.9487650618);(73.0289544,1.326541858);(75.00821896,0.5930804128);(87.00821896,1.252597196);(87.04460446,1.119117557);(89.02386902,3.953958051);(103.0395191,0.8195153468);(133.0500838,1.053063865);(145.0500838,10.7637606);(161.0449984,1.157987786);(163.0606485,8.300206848);(205.0712131,0.8022016195);(219.0868632,0.5777776888);(227.0344337,0.6957653372);(251.0344337,2.174050207);(253.0500838,0.5706194805);(269.0449984,41.20016458);(277.0923425,0.7483139304);(279.1079926,0.9883154872);(307.1029072,0.6819959898);(311.0555631,1.101149089);(327.0504777,0.8394662317);(413.0872571,2.301530446);(431.0978218,1.699218137);(473.1083865,0.6012352034);(547.1451659,0.8898844123);(559.1451659,4.782562333);(577.1557306,2.403747055) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,0.557767495);(41.00273965,1.584352037);(43.01838972,3.302977661);(55.01838972,1.415304802);(56.99765427,0.7220903516);(57.03403978,1.695638612);(59.01330434,2.495926476);(73.0289544,2.445701372);(85.0289544,0.9529571011);(89.06025453,0.6813644128);(115.0395191,0.628561543);(117.0340398,5.753406959);(143.0133043,0.8633874937);(145.0500838,2.890502283);(151.0031336,1.944069233);(163.0606485,5.248499159);(187.0606485,0.8255261861);(191.0919486,0.6688634872);(201.0551691,1.057233382);(205.0712131,0.7608342383);(215.0344337,0.9115480683);(227.0344337,7.11991585);(239.0344337,1.911358411);(251.0344337,5.262195679);(253.0136983,0.5918083729);(253.0500838,1.152244597);(269.0449984,43.4594475);(309.039913,0.8075548527);(311.0555631,0.681587485);(339.0504777,0.6934194966);(415.1240366,0.913955406) |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available