3-Hydroxyphloretin-2'-xylosyl-glucoside
precursor
Showing entry for 3-Hydroxyphloretin-2'-xylosyl-glucoside
Identification
- PhytoHub ID
- PHUB001760
- Name
- 3-Hydroxyphloretin-2'-xylosyl-glucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 584.527
- Monoisotopic Mass
- 584.17412033
- Chemical Formula
- C26H32O15
- IUPAC Name
- 1-(2,4-dihydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one
- InChI Key
- ILXISCCVBSLKSX-VRARJMDQSA-N
- InChI Identifier
InChI=1S/C26H32O15/c27-11-6-15(31)19(13(29)4-2-10-1-3-12(28)14(30)5-10)17(7-11)40-26-24(37)22(35)21(34)18(41-26)9-39-25-23(36)20(33)16(32)8-38-25/h1,3,5-7,16,18,20-28,30-37H,2,4,8-9H2/t16-,18-,20-,21+,22+,23-,24-,25+,26-/m1/s1
- SMILES
O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=CC(O)=C3C(=O)CCC3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O
- Structure
Structure for 3-Hydroxyphloretin-2'-xylosyl-glucoside
Calculated Properties
- Solubility (ALOGPS)
- 2.75e+00 g/l
- LogS (ALOGPS)
- -2.33
- LogP (ALOGPS)
- -0.35
- Hydrogen Acceptors
- 15
- Hydrogen Donors
- 10
- Rotatable Bond Count
- 9
- Polar Surface Area
- 256.28999999999996
- Refractivity
- 134.28340000000003
- Polarizability
- 56.23331177417084
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.6726782095556287
- pKa (strongest acidic)
- 7.863291598802946
- Number of Rings
- 4
- 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
- Dihydrochalcones
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Flavonoid O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "2'-Hydroxy-dihydrochalcones", "Acetals", "Alkyl-phenylketones", "Aryl alkyl ketones", "Benzoyl derivatives", "Butyrophenones", "Catechols", "Cinnamylphenols", "Disaccharides", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenol ethers", "Phenolic glycosides", "Phenoxy compounds", "Polyols", "Resorcinols", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "2'-hydroxy-dihydrochalcone", "Acetal", "Alcohol", "Alkyl-phenylketone", "Aromatic heteromonocyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzoyl", "Butyrophenone", "Catechol", "Cinnamylphenol", "Disaccharide", "Flavonoid o-glycoside", "Glycosyl compound", "Hydrocarbon derivative", "Ketone", "Linear 1,3-diarylpropanoid", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Phenylketone", "Polyol", "Resorcinol", "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 | (73.02840582,0.6186944891);(109.0284058,0.6672042733);(123.0440559,1.140671199);(133.0495352,2.546275108);(137.0597059,0.8901256103);(147.0651853,0.4544419868);(153.0182351,1.249065113);(163.0600999,0.7660908999);(165.0546206,0.9572145675);(181.0495352,0.4036177524);(205.0706646,0.4975737045);(235.0812292,0.8143319667);(255.0651853,0.3688387746);(273.0757499,8.019238732);(275.0914,0.9454546127);(291.0863146,21.30055589);(295.1023586,1.429576897);(313.1129233,0.3944863994);(401.1078379,0.8720373399);(419.1184026,1.542327806);(421.1340527,0.5812498774);(429.1027525,0.5369812969);(435.1285734,2.895715864);(447.1133172,1.078915645);(453.139138,1.800855794);(523.1446173,0.6080303358);(525.1602674,0.4458843553);(549.1602674,1.010353167);(557.1864822,0.5748803566);(567.1708321,15.11623596);(585.1813968,9.816202981) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (45.0334912,0.6277779805);(109.0284058,0.8318738534);(115.0389705,0.8233761005);(121.0284058,1.078773407);(123.0440559,3.249622588);(133.0495352,3.573075911);(137.0233204,1.3004217);(137.0597059,1.967889318);(153.0182351,7.050573618);(155.0338851,1.910601857);(163.0600999,1.153441717);(165.0546206,2.517932182);(167.0338851,0.8622804863);(179.0338851,0.6713581817);(181.0495352,0.6966329819);(245.0808353,0.8166743022);(255.0651853,0.7151467912);(259.0600999,0.8697661518);(261.0757499,2.799250625);(263.0914,2.936441289);(273.0757499,8.139759589);(291.0863146,18.56850691);(295.1023586,0.9905910125);(315.0710585,1.059192268);(429.1027525,0.6441006538);(435.1285734,2.665969266);(447.1133172,0.7918033212);(453.139138,2.225404416);(555.1708321,0.8765944506);(557.1864822,0.9049396053);(567.1708321,2.041730635) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (45.0334912,1.03335584);(73.02840582,0.9205957162);(75.04405588,0.9819445994);(109.0284058,1.578492116);(117.0546206,0.8298013223);(121.0284058,1.212939487);(123.0440559,2.665954951);(127.0389705,1.857125807);(133.0495352,2.452491994);(135.0440559,0.8832746606);(137.0597059,2.9979401);(145.0495352,1.23440801);(147.0651853,1.525663314);(153.0182351,7.031298428);(155.0338851,1.011120758);(161.0233204,1.033712082);(161.0444498,0.8116569196);(163.0389705,0.6597477503);(163.0600999,3.013326045);(165.0546206,1.180136227);(167.0338851,1.102005164);(181.0495352,0.7984959116);(261.0757499,0.6222504596);(273.0757499,4.300228522);(275.0914,0.9697272277);(287.0761439,0.8837468779);(291.0863146,10.03738217);(435.1285734,0.6118101918);(523.1446173,1.263514301);(525.1602674,1.237059115);(567.1708321,1.657557285) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.0189383,1.339283834);(73.02950298,1.748984353);(87.00876754,0.8972714908);(101.0244176,0.878519814);(103.0400677,0.9204727682);(131.0349823,5.548445659);(149.045547,6.584664244);(165.0193322,0.6047589753);(205.0717617,0.595227156);(217.0717617,0.7440095659);(221.0666763,1.089523119);(235.0823264,1.534785794);(265.0928911,1.191699202);(271.061197,2.721822357);(281.0878057,0.7780041512);(289.0717617,14.17069797);(293.0878057,1.080971077);(311.0983704,0.6880826281);(331.0823264,0.966307567);(347.077241,0.5794756133);(401.1089351,0.9097744425);(419.1194998,2.210996823);(433.1140205,1.727438531);(451.1245851,4.006360833);(461.1300644,0.5701878688);(509.1300644,1.121144635);(511.1457145,0.585164937);(553.1562792,0.7651013802);(555.1719293,0.9034227063);(565.1562792,6.962290219);(583.1668439,15.45754298) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.0189383,0.9045775721);(59.01385292,1.026364224);(73.02950298,1.638170516);(103.0400677,0.9755857374);(125.0244176,2.397662392);(131.0349823,10.08488878);(137.0608031,0.8797900738);(147.0298969,1.053123603);(149.045547,7.362122053);(163.0400677,2.52816951);(165.0557177,1.1429318);(167.0349823,2.207587672);(237.0979765,0.6288934578);(247.061197,0.7721066852);(259.061197,0.5860409074);(261.0768471,0.7337093458);(271.061197,2.566715349);(289.0717617,18.6584897);(293.0878057,1.393157579);(301.0717617,0.6503910978);(311.0983704,0.7494279104);(331.0823264,0.7107952218);(401.1089351,2.465071534);(419.1194998,1.803967371);(433.1140205,1.272284074);(451.1245851,1.118289473);(461.1300644,0.9553573263);(553.1562792,0.9054532105);(555.1719293,1.98773372);(565.1562792,4.497432084);(583.1668439,1.339062345) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00328823,3.007647394);(43.0189383,7.895356462);(45.03458836,0.5695314313);(59.01385292,1.940195928);(71.01385292,0.6386463948);(73.02950298,0.8257447182);(83.01385292,0.6672166154);(109.029503,0.7649966279);(125.0244176,2.520074549);(131.0349823,2.210606072);(137.0608031,0.7054785919);(149.045547,5.706954229);(151.0036822,3.064360027);(161.0244176,0.5944678001);(163.0400677,1.931880355);(167.0349823,6.618913617);(173.045547,0.6259888887);(175.0400677,0.9642334929);(177.0557177,1.637479811);(215.0349823,2.055067575);(217.0506323,0.808164984);(219.0662824,3.070303109);(245.045547,0.5361923055);(247.061197,1.49839806);(259.061197,1.39227056);(261.0768471,2.344646898);(271.061197,3.549018417);(273.0768471,0.5342674607);(289.0717617,17.41853469);(513.1613646,0.5760980352);(555.1719293,0.5560035457) |
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