Eriodictyol 7-O-glucoside
precursor
Showing entry for Eriodictyol 7-O-glucoside
Identification
- PhytoHub ID
- PHUB000379
- Name
- Eriodictyol 7-O-glucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 450.396
- Monoisotopic Mass
- 450.116211528
- Chemical Formula
- C21H22O11
- IUPAC Name
- 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
- InChI Key
- RAFHNDRXYHOLSH-MMQMLBMASA-N
- InChI Identifier
InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14?,16-,18-,19+,20-,21+/m1/s1
- SMILES
OC[C@H]1O[C@H](OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Structure for Eriodictyol 7-O-glucoside
Calculated Properties
- Solubility (ALOGPS)
- 1.77e+00 g/l
- LogS (ALOGPS)
- -2.40
- LogP (ALOGPS)
- 0.00
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 4
- Polar Surface Area
- 186.37
- Refractivity
- 105.41510000000001
- Polarizability
- 43.72565127085762
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9810923437586574
- pKa (strongest acidic)
- 8.536153776183703
- 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
- Flavanones
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'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "Acetals", "Aldehydes", "Alkyl aryl ethers", "Alkyl glycosides", "Aryl alkyl ketones", "Benzene and substituted derivatives", "Catechols", "Chromones", "Fatty acyl glycosides of mono- and disaccharides", "Flavanones", "Hexoses", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Primary alcohols", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "Acetal", "Alcohol", "Aldehyde", "Alkyl aryl ether", "Alkyl glycoside", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzopyran", "Catechol", "Chromane", "Chromone", "Ether", "Fatty acyl", "Fatty acyl glycoside", "Fatty acyl glycoside of mono- or disaccharide", "Flavan", "Flavanone", "Flavonoid-7-o-glycoside", "Glycosyl compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyflavonoid", "Ketone", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Polyol", "Primary alcohol", "Secondary alcohol", "Vinylogous acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | ESI- LC-Q-TOF/MS | Positive | low | View Spectrum | (117.0346,0.055);(135.0457,0.066);(145.0306,0.087);(153.0199,0.616);(163.0404,0.386);(179.0356,0.037);(289.0715,0.999);(451.124,0.031) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | low | View Spectrum | (65.0048,0.04);(83.0151,0.033);(107.0142,0.14);(125.0252,0.039);(135.0453,0.75);(151.0037,0.915);(175.0041,0.072);(287.0558,0.999);(449.1084,0.169) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.6083202218);(73.0289544,0.6050259558);(103.0395191,0.7963873449);(109.0289544,0.9355086436);(111.0446045,0.7810096468);(133.0289544,3.391833723);(135.0446045,1.688016942);(137.0602545,1.990096539);(139.0759046,0.514311041);(145.0500838,0.4824031914);(153.0187836,1.411211999);(153.0551691,1.175749094);(155.0344337,0.5283376672);(163.0606485,2.886256631);(253.0500838,0.6446759379);(271.0606485,11.52092917);(273.0762985,1.335132494);(287.0555631,0.4818699828);(287.0766924,1.436083861);(289.0712131,28.16903262);(297.0610424,0.4625869201);(299.0766924,0.4783477358);(313.055957,0.6015358891);(313.0923425,0.51528424);(315.0716071,2.816832869);(329.0872571,0.4645125131);(415.1029072,1.560716352);(433.1134719,0.644734376);(433.1134719,13.70602585);(433.1134719,0.7686346794);(451.1240366,16.59859587) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,1.121903359);(45.03403978,0.5644787292);(109.0289544,0.73463097);(111.0446045,0.9621763543);(121.0289544,0.9179402851);(123.0446045,2.334794923);(133.0289544,0.7032174498);(135.0446045,1.206962547);(137.023869,7.76699329);(137.0602545,2.132973779);(139.0395191,1.55693699);(145.0500838,2.701584334);(153.0187836,4.417202366);(163.0395191,1.125908699);(163.0606485,3.58113933);(179.0344337,0.8920099714);(241.0500838,0.5701677474);(253.0500838,2.016481277);(257.0449984,2.045094122);(259.0606485,7.986588404);(271.0606485,17.08271273);(273.0762985,0.8619274274);(287.0555631,0.89957857);(289.0712131,27.94260355);(297.0610424,0.7229796323);(299.0766924,0.6833331117);(315.0716071,0.7823708466);(415.1029072,1.1805031);(433.1134719,2.588243244);(433.1134719,0.6459756941);(451.1240366,1.270587164) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,2.571369707);(77.03912516,4.25278517);(87.00821896,1.648629425);(89.02386902,1.114488567);(109.0289544,3.768851915);(111.0446045,1.360497436);(123.0446045,1.236936243);(133.0289544,18.6617232);(135.0446045,2.846310449);(137.023869,5.639091389);(137.0602545,3.51073226);(139.0395191,1.879681108);(139.0759046,1.127811066);(145.0500838,2.068068344);(147.0657338,1.773454755);(153.0187836,9.027960942);(153.0551691,2.436255588);(155.0344337,2.484839024);(163.0606485,1.56416926);(179.0344337,2.057867986);(231.0657338,2.192076555);(249.039913,1.920577947);(259.0606485,1.224723837);(269.0661278,2.928729047);(271.0606485,7.887869245);(289.0712131,6.186015654);(291.0504777,1.958195214);(295.1181633,1.079329888);(297.1338134,1.079329888);(313.0923425,1.084255899);(329.0872571,1.427372989) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.7368505802);(59.01330434,0.9624030583);(71.01330434,0.507662069);(73.0289544,1.254530379);(85.0289544,0.6196107804);(89.02386902,2.584877762);(103.0395191,2.853559908);(109.0289544,1.864865231);(119.0344337,0.5565152162);(133.0500838,2.003473688);(135.0446045,0.550823024);(149.0449984,0.8881539086);(161.0449984,1.828717369);(163.0395191,0.4670445004);(179.0344337,0.6057422131);(179.0555631,1.304622923);(269.0449984,4.926574294);(269.0661278,0.9531416629);(271.0606485,0.5170493546);(285.0610424,2.629699905);(287.0555631,23.3880824);(287.0766924,0.6566908002);(311.0555631,0.4982636461);(313.055957,0.8866594986);(329.0661278,1.598749784);(345.0610424,1.003028017);(359.0766924,0.695179617);(419.0978218,1.471298871);(431.0978218,8.209526242);(431.0978218,0.6580811715);(449.1083865,32.31852213) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,2.423653901);(45.03403978,0.9623745695);(59.01330434,1.53311882);(73.0289544,2.760360445);(103.0395191,1.317894218);(109.0289544,2.108489271);(117.0551691,0.7778361375);(131.0344337,0.9185888762);(133.0500838,1.322238556);(135.008219,0.8965146165);(135.0446045,0.7410540574);(151.0031336,1.347651714);(161.0449984,3.543386551);(177.0187836,1.159940668);(179.0344337,1.086555197);(179.0555631,2.105679504);(243.0293483,1.809735742);(245.0449984,4.000097609);(269.0449984,6.892102417);(269.0661278,1.617805468);(271.0606485,0.8266026342);(285.039913,1.02562603);(285.0610424,2.645680108);(287.0555631,39.18553103);(299.0555631,1.473696495);(313.055957,1.103041188);(329.0661278,1.501973985);(345.0610424,1.268572029);(419.0978218,1.640249319);(431.0978218,5.449091952);(449.1083865,4.554856894) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,2.52123398);(43.01838972,6.163032681);(45.03403978,1.75404771);(56.99765427,0.8560829808);(59.01330434,2.84501977);(71.01330434,1.344034733);(73.0289544,1.985657629);(89.02386902,1.148168723);(109.0289544,5.522951334);(131.0344337,1.033038351);(133.0289544,2.742440228);(135.008219,1.875456424);(135.0446045,6.045189937);(149.023869,4.034100172);(151.0031336,1.721451103);(151.0395191,2.169651139);(153.0551691,1.166171156);(155.0344337,1.091506543);(161.023869,1.069276941);(177.0187836,2.053737637);(215.0344337,0.8458766893);(217.0500838,4.463350994);(243.0293483,3.142411822);(245.0449984,7.025715856);(257.0449984,2.154718217);(269.0449984,8.50204654);(271.0242629,1.030372649);(271.0606485,0.9004214127);(285.039913,2.375931114);(287.0555631,19.27962251);(357.0610424,1.137283023) |
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