3-Hydroxyphloretin 2'-glucoside
precursor
Showing entry for 3-Hydroxyphloretin 2'-glucoside
Identification
- PhytoHub ID
- PHUB001759
- Name
- 3-Hydroxyphloretin 2'-glucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 452.412
- Monoisotopic Mass
- 452.131861593
- Chemical Formula
- C21H24O11
- IUPAC Name
- 1-(2,4-dihydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one
- InChI Key
- AONTYURQWYQJNQ-OBJCFNGXSA-N
- InChI Identifier
InChI=1S/C21H24O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-15-7-10(23)6-14(27)17(15)12(25)4-2-9-1-3-11(24)13(26)5-9/h1,3,5-7,16,18-24,26-30H,2,4,8H2/t16-,18+,19+,20-,21-/m1/s1
- SMILES
OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
- Structure
Structure for 3-Hydroxyphloretin 2'-glucoside
Calculated Properties
- Solubility (ALOGPS)
- 1.44e+00 g/l
- LogS (ALOGPS)
- -2.50
- LogP (ALOGPS)
- 0.27
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 7
- Polar Surface Area
- 197.36999999999998
- Refractivity
- 107.8326
- Polarizability
- 43.36805359888158
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.981092346304827
- pKa (strongest acidic)
- 7.863305247200087
- Number of Rings
- 3
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- 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", "Hexoses", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenol ethers", "Phenolic glycosides", "Phenoxy compounds", "Polyols", "Primary alcohols", "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", "Flavonoid o-glycoside", "Glycosyl compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Ketone", "Linear 1,3-diarylpropanoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Phenylketone", "Polyol", "Primary alcohol", "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 | (103.0389705,0.6922252753);(109.0284058,0.8478702339);(123.0440559,1.468992855);(137.0597059,1.126819949);(153.0182351,1.569705354);(163.0600999,2.434766507);(165.0546206,1.245038258);(167.0338851,0.5398391684);(181.0495352,0.5868954132);(255.0651853,0.5223097861);(269.0655792,0.9362950174);(273.0757499,9.698213059);(275.0914,1.263774126);(287.0761439,2.005860191);(291.0863146,23.79737949);(297.0604938,0.562444886);(315.0710585,1.540498295);(417.1180087,1.087462886);(425.1442234,0.6821013397);(435.1285734,12.92736831);(453.139138,14.541458) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01784114,0.7343324182);(109.0284058,1.095502227);(121.0284058,1.369097504);(123.0440559,3.843754835);(137.0233204,1.586103526);(137.0597059,2.743649692);(145.0495352,2.103849696);(153.0182351,9.490410018);(155.0338851,3.083263995);(163.0600999,2.77453373);(165.0546206,2.824582209);(167.0338851,1.622084112);(179.0338851,0.8514797947);(181.0495352,1.044771369);(245.0808353,0.9333831718);(255.0651853,1.079171647);(259.0600999,1.103119504);(261.0757499,4.15685733);(263.0914,3.865109047);(273.0757499,9.268023449);(275.0914,0.6860962739);(289.0706646,0.6072909676);(291.0863146,16.41544427);(297.0604938,1.130404712);(315.0710585,1.307614935);(417.1180087,0.6637674681);(423.1285734,0.9524955772);(435.1285734,2.154281691);(453.139138,0.94805329) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01784114,1.435901002);(45.0334912,0.8685690568);(87.00767038,0.8533371779);(109.0284058,2.172419792);(121.0284058,1.516926988);(123.0440559,3.098842859);(125.0597059,0.7221167434);(127.0389705,3.69066291);(135.0440559,1.110421199);(137.0597059,3.767678278);(145.0495352,1.573313559);(147.0651853,1.209602002);(153.0182351,9.436381039);(155.0338851,1.843551394);(161.0233204,1.390415691);(163.0389705,0.8257718838);(163.0600999,0.9662861045);(165.0546206,1.434758286);(167.0338851,2.286328967);(181.0495352,1.650853145);(233.0808353,1.537934254);(261.0757499,1.141107748);(263.0914,0.7255743196);(269.0655792,0.8057435703);(273.0757499,5.865075578);(275.0914,1.297243735);(291.0863146,4.99590993);(295.1176147,0.74962308);(297.1332648,0.74962308);(391.1023586,0.8257235469);(435.1285734,1.299596161) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (59.01385292,0.8154191804);(73.02950298,1.025782723);(89.0244176,0.7151813058);(103.0400677,2.255538967);(125.0244176,0.6935058286);(133.0506323,1.704269714);(137.0608031,0.7493387458);(149.045547,0.9189254001);(161.045547,1.513589338);(165.0193322,0.9533180753);(179.0561117,1.096482116);(195.0298969,0.8338395853);(269.0666763,1.039322922);(271.061197,3.775944371);(287.077241,3.592687852);(289.0717617,18.47659297);(315.0721556,0.7049107648);(329.0878057,0.7836390663);(331.0823264,1.370947989);(347.077241,0.8012525975);(421.1140205,1.354862249);(423.1296705,1.420184226);(433.1140205,7.452804655);(451.1245851,26.39372426) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00328823,0.7546051088);(43.0189383,1.420464935);(59.01385292,0.9251902072);(73.02950298,1.733045246);(103.0400677,0.7771907101);(105.0557177,0.7260305502);(123.045153,0.816303271);(125.0244176,3.524578849);(133.0506323,1.095454523);(137.0608031,1.233847775);(161.045547,2.475810274);(163.0400677,3.390584984);(165.0557177,1.660559114);(167.0349823,2.911364573);(179.0561117,1.464248026);(247.061197,1.050503251);(259.061197,0.6979610275);(261.0768471,1.307330809);(269.0666763,3.268121747);(271.061197,3.526772061);(287.077241,3.689643346);(289.0717617,22.04029373);(301.0717617,0.9538952651);(311.077241,0.7920813264);(329.0878057,0.9659825074);(331.0823264,1.022181492);(409.1140205,0.9544627485);(421.1140205,1.175038148);(423.1296705,2.707674153);(433.1140205,3.837515073);(451.1245851,2.565276074) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00328823,2.412392953);(43.0189383,4.901263765);(45.03458836,1.714900662);(59.01385292,1.947624967);(73.02950298,1.332167323);(83.01385292,1.089960946);(109.029503,0.9658885832);(125.0244176,3.342135198);(131.0349823,0.7615662185);(137.0608031,0.8698060068);(151.0036822,3.775372706);(161.0244176,0.8580090148);(161.045547,0.7795620465);(163.0400677,2.363627996);(167.0349823,7.615815384);(175.0400677,1.239554668);(177.0557177,1.844664793);(207.0298969,1.150541612);(215.0349823,2.551487639);(217.0506323,0.9985438732);(219.0662824,3.874515032);(245.045547,1.045279327);(247.061197,1.84179609);(257.045547,1.042767931);(259.061197,2.07218058);(261.0768471,3.124347086);(271.061197,4.348334701);(273.0768471,0.6912342527);(287.0561117,1.235621413);(289.0717617,14.51711344);(423.1296705,0.7193986708) |
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