Chrysoeriol 7-O-glucoside
precursor
Showing entry for Chrysoeriol 7-O-glucoside
Identification
- PhytoHub ID
- PHUB000876
- Name
- Chrysoeriol 7-O-glucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 462.407
- Monoisotopic Mass
- 462.116211528
- Chemical Formula
- C22H22O11
- IUPAC Name
- 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
- InChI Key
- GAMYVSCDDLXAQW-MIUGBVLSSA-N
- InChI Identifier
InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
- SMILES
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 7.08e-01 g/l
- LogS (ALOGPS)
- -2.82
- LogP (ALOGPS)
- 0.63
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 5
- Polar Surface Area
- 175.36999999999998
- Refractivity
- 111.5215
- Polarizability
- 45.29319643317525
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.981092343758667
- pKa (strongest acidic)
- 7.308568513898867
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
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", "3'-O-methylated flavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Chromones", "Flavones", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Phenoxy compounds", "Polyols", "Primary alcohols", "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", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Flavone", "Flavonoid-7-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Methoxyphenol", "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", "Polyol", "Primary alcohol", "Pyran", "Pyranone", "Secondary alcohol", "Vinylogous acid"]
Spectra from Phytohub
Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
---|---|---|---|---|---|---|
LC-MS/MS | LC-ESI-QTOF | Negative | medium | View Spectrum | (255.0296,1.0);(256.0334,0.16816817);(269.047,0.02102102);(283.024,0.48648649);(284.032,0.10510511);(297.0413,0.08908909);(298.0497,0.1961962);(299.0521,0.09009009);(446.0844,0.30930931);(447.0916,0.05005005);(461.109,0.15415415);(462.1135,0.03103103) | |
LC-MS/MS | LC-ESI-TOF | Positive | low | View Spectrum | (301.0719,1.0);(302.0755,0.12912913);(303.0793,0.01901902);(463.1224,0.01801802) | |
LC-MS/MS | LC-ESI-UNKNOWN | Negative | medium | View Spectrum | (255.03,1.0);(256.033,0.168);(269.047,0.021);(283.024,0.486);(284.032,0.105);(297.041,0.089);(298.05,0.196);(299.052,0.09);(446.084,0.309);(447.092,0.05);(461.109,0.154);(462.114,0.031) | |
Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.8169524431);(45.03403978,0.2751378114);(71.01330434,0.2819589398);(73.0289544,0.7350695895);(85.0289544,0.388050536);(103.0395191,0.9823875684);(105.0551691,0.3522246325);(125.0602545,0.3053617245);(133.0500838,0.5402408308);(145.0500838,0.7127685053);(161.0449984,0.3796403695);(163.0606485,2.930548732);(271.0606485,0.3247681903);(283.0606485,0.6353371758);(285.039913,2.163689448);(285.0762985,0.6475921908);(285.0762985,1.187332563);(301.0712131,39.61671836);(305.1025133,0.4868598357);(307.1181633,0.4871375139);(309.1338134,0.4871375139);(329.0661278,0.3005329817);(339.0716071,0.4522443407);(427.1029072,2.196197152);(431.0978218,0.944219038);(433.1134719,0.352060743);(433.1134719,0.2887175408);(445.1134719,0.5833061503);(445.1134719,13.71237579);(445.1134719,3.978928026);(463.1240366,22.45450375) | |
Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,1.795915388);(45.03403978,0.7139755065);(55.01838972,0.3695633325);(73.0289544,0.4143108064);(125.0602545,0.3474426725);(145.0500838,3.242122025);(161.0449984,0.3334517534);(163.0606485,3.564052868);(179.0344337,0.4343025783);(229.0500838,0.2978759027);(259.0606485,0.3928511427);(261.0762985,0.2732345142);(271.0606485,12.08920314);(273.0762985,0.3375181276);(283.0606485,4.488377322);(285.039913,7.239008983);(285.0762985,1.355459543);(301.0712131,51.32934925);(341.0661278,0.5199794418);(343.0817778,0.2930213091);(401.0872571,0.3532348738);(403.0665217,0.272117545);(419.0978218,0.310954728);(427.1029072,1.792858993);(431.0978218,0.5108104856);(433.1134719,0.3287210756);(433.1134719,0.2977230817);(445.1134719,2.368159787);(445.1134719,1.556721581);(447.0927364,0.311500975);(463.1240366,2.066181262) | |
Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,5.743279351);(45.03403978,1.324536779);(55.01838972,1.009207788);(57.03403978,0.8530237176);(71.01330434,1.158884445);(73.0289544,0.9420442983);(87.00821896,2.430207054);(89.02386902,1.06130324);(101.023869,1.216858683);(103.0395191,1.492039461);(143.0344337,0.8380369299);(145.0500838,2.871580599);(149.0602545,2.798731043);(153.0187836,1.735256009);(175.0395191,1.00251934);(179.0344337,2.145958763);(203.0344337,0.7706197263);(229.0500838,3.352293177);(249.039913,1.363013883);(259.0606485,1.506256418);(269.0449984,0.7878045511);(271.0606485,4.966539497);(283.0606485,5.50081165);(285.039913,24.21483196);(285.0762985,1.034651345);(285.0762985,2.639692023);(301.0712131,20.31647559);(305.1025133,1.311677384);(307.1181633,1.401020972);(309.1338134,1.401020972);(329.0661278,0.809823351) | |
Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.8096687488);(45.03403978,0.4732435424);(59.01330434,0.9477117141);(71.01330434,0.5195510267);(73.0289544,1.359166259);(85.0289544,0.6633194449);(89.02386902,2.45760391);(91.03951908,0.3591009855);(101.023869,0.4096427131);(103.0395191,3.121428986);(119.0344337,0.5144386348);(123.0446045,0.8529770965);(133.0500838,2.101199684);(161.0449984,1.617306052);(281.0449984,0.5597413675);(283.0242629,2.721902368);(299.0555631,25.12551472);(323.0555631,0.5154944688);(341.0661278,1.840839096);(343.0817778,0.359646906);(357.0610424,1.109231684);(359.0766924,0.3772393504);(371.0766924,0.8280236932);(387.0716071,0.4245493366);(429.0821717,0.6005773955);(431.0978218,0.4926990402);(431.0978218,1.220263714);(443.0978218,6.074388389);(443.0978218,3.23555746);(445.0770864,0.4925557321);(461.1083865,37.81541648) | |
Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.762336302);(43.01838972,2.980839559);(45.03403978,1.021086299);(59.01330434,1.518937257);(71.01330434,0.6944739957);(73.0289544,2.994352816);(101.023869,0.8096268543);(103.0395191,1.489217914);(131.0344337,0.8350597435);(133.0500838,1.128825042);(161.0449984,1.452536203);(241.0136983,0.611447564);(243.0293483,4.407808429);(257.0449984,1.102834494);(267.0293483,0.6454022378);(269.0449984,1.944748579);(281.0449984,1.410311693);(283.0242629,17.34847741);(299.0555631,34.56438616);(325.0712131,0.6643701565);(341.0661278,1.735684435);(357.0610424,1.394311162);(369.0610424,0.689028847);(371.0766924,0.9572299835);(429.0821717,1.198092578);(431.0978218,0.6489652939);(431.0978218,1.105445339);(443.0978218,4.538072382);(443.0978218,1.979759735);(445.0770864,1.818852202);(461.1083865,5.547479335) | |
Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.797899266);(43.01838972,6.978846421);(45.03403978,1.824774587);(55.01838972,0.7317186563);(56.99765427,0.8340855685);(59.01330434,3.161730108);(71.01330434,1.391847847);(73.0289544,1.640446642);(89.02386902,0.8159337319);(131.0344337,1.003311869);(147.0446045,2.320398638);(149.023869,1.367446867);(151.0031336,0.9284212277);(201.0187836,0.6082920588);(227.0344337,0.7414017985);(241.0136983,1.954309741);(243.0293483,2.064181579);(245.0449984,0.8269137166);(257.0449984,3.368777599);(267.0293483,0.7518565866);(269.0449984,3.82533696);(281.0449984,1.724383245);(283.0242629,33.17166754);(283.0606485,0.5644293029);(285.039913,0.6235984094);(299.0555631,21.22313724);(311.0766924,0.5108034088);(327.0504777,0.6403185147);(339.0504777,1.275160632);(369.0610424,0.748448366);(417.0821717,0.5801218728) |
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