precursor

Showing entry for Eriodictyol-6-C-glucoside

Identification

PhytoHub ID
PHUB000402
Name
Eriodictyol-6-C-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)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-4-one
InChI Key
FNJRUYGFVNGXTL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C21H22O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-3,5,12,14,17,19-24,26-30H,4,6H2
SMILES
OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(CC2=O)C2=CC(O)=C(O)C=C2)C=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.18e+00 g/l
LogS (ALOGPS)
-2.15
LogP (ALOGPS)
-0.10
Hydrogen Acceptors
11
Hydrogen Donors
8
Rotatable Bond Count
3
Polar Surface Area
197.36999999999998
Refractivity
106.38899999999997
Polarizability
44.11539050110881
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.9791926269403
pKa (strongest acidic)
7.421984550478682
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 C-glycosides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Aryl alkyl ketones", "Benzene and substituted derivatives", "C-glycosyl compounds", "Catechols", "Chromones", "Dialkyl ethers", "Flavanones", "Hexoses", "Hydrocarbon derivatives", "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", "7-hydroxyflavonoid", "Alcohol", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzopyran", "C-glycosyl compound", "Catechol", "Chromane", "Chromone", "Dialkyl ether", "Ether", "Flavan", "Flavanone", "Flavonoid c-glycoside", "Glycosyl compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyflavonoid", "Ketone", "Monocyclic benzene moiety", "Monosaccharide", "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 TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(109.0289544,1.166178033);(111.0446045,1.009915067);(133.0289544,4.246009355);(135.0446045,2.120288936);(137.0602545,2.734132818);(139.0759046,0.8081076061);(153.0551691,1.502510224);(163.0606485,2.464510708);(267.0504777,0.6208492326);(287.0555631,2.472834087);(287.0766924,2.570592172);(289.0712131,0.8760831128);(297.0610424,1.033856818);(299.0555631,0.6228598915);(299.0766924,1.08494656);(309.0610424,0.7018336466);(311.0766924,0.6461007047);(313.055957,1.073663167);(313.0923425,0.8551073778);(315.0504777,1.142580124);(315.0716071,5.893955901);(317.0661278,0.7941241067);(329.0872571,0.7401428576);(375.0716071,0.6680530658);(377.0872571,1.054494829);(415.1029072,1.282992752);(419.0978218,0.7374447511);(421.1134719,0.8112753657);(433.1134719,21.43807083);(433.1134719,1.285007835);(451.1240366,35.54147806)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(43.01838972,3.306402327);(45.03403978,1.73847358);(55.01838972,1.208608958);(73.0289544,1.580728246);(123.0446045,7.563728411);(135.0446045,1.26243471);(137.023869,1.313042665);(137.0602545,2.836504097);(139.0395191,2.637101862);(145.0500838,5.106800553);(163.0395191,1.290920745);(163.0606485,7.826010992);(277.0348276,1.135101264);(279.0504777,2.935141312);(281.0661278,1.541104492);(295.0453923,2.638376558);(297.0610424,5.263051971);(299.0555631,2.719120478);(299.0766924,4.546974619);(301.0712131,1.879613757);(313.055957,1.61211867);(313.0923425,1.334587759);(315.0716071,5.101770198);(361.0923425,1.116817631);(389.0872571,1.17517545);(415.1029072,3.937570365);(421.1134719,2.17026452);(421.1134719,1.273466851);(433.1134719,13.59375398);(433.1134719,1.804493281);(451.1240366,6.5507397)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.01838972,2.131723299);(51.0234751,1.460142869);(59.01330434,2.126552896);(77.03912516,5.60012863);(89.02386902,2.049143018);(109.0289544,2.683134808);(123.0446045,2.45795371);(133.0289544,22.56732148);(135.008219,3.492994349);(135.0446045,2.019614872);(137.023869,3.440497856);(137.0602545,2.552550568);(139.0395191,1.796649547);(153.0187836,2.364170993);(163.0031336,1.557134544);(177.0187836,4.118221338);(178.9980482,5.963772128);(179.0344337,1.653176656);(181.0136983,2.796548677);(269.0661278,1.557485711);(287.0555631,2.430660651);(297.039913,1.865716988);(299.0766924,1.625114067);(301.0712131,1.398349112);(311.0766924,2.298302155);(315.0504777,5.998719237);(361.0923425,1.710638011);(391.1029072,1.429568738);(415.1029072,1.89682742);(433.1134719,3.536877422);(433.1134719,1.420308248)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(43.01838972,1.343523585);(45.03403978,0.6214968932);(59.01330434,0.8237345794);(73.0289544,1.056960882);(89.02386902,1.699233544);(103.0395191,0.9091120979);(109.0289544,2.239814285);(119.0344337,1.25619655);(133.0500838,0.5145001647);(135.0446045,0.653492699);(161.0449984,0.5575615889);(163.0395191,0.6043731181);(179.0344337,0.6805088687);(269.0661278,1.119420246);(285.0610424,3.301139694);(287.0555631,6.682914138);(287.0766924,0.853147859);(299.0555631,0.655968532);(313.055957,1.299676807);(315.0504777,2.338061984);(329.0661278,2.749264323);(345.0610424,1.600471709);(359.0766924,1.142813622);(375.0716071,1.351135626);(389.0872571,1.468461044);(389.0872571,0.7643878484);(417.0821717,0.6377369672);(419.0978218,4.415185762);(431.0978218,8.952024681);(431.0978218,0.8515817427);(449.1083865,46.85609856)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(43.01838972,6.14635217);(45.03403978,1.880479104);(59.01330434,4.120650651);(71.01330434,2.036510858);(73.0289544,8.963594916);(85.0289544,1.191079279);(87.04460446,1.810273367);(101.023869,1.403212244);(103.0395191,3.971574569);(109.0289544,2.275362054);(133.0500838,1.297536469);(145.0500838,1.504245209);(161.0449984,1.381756882);(163.0606485,1.340221874);(269.0661278,1.17956705);(285.0610424,3.051382172);(287.0555631,7.371284204);(287.0766924,1.714970842);(299.0555631,2.685808988);(313.055957,2.843743069);(315.0504777,3.436140755);(327.0504777,1.230584718);(329.0661278,5.432363146);(357.0610424,1.736934025);(359.0766924,4.217783603);(361.0923425,1.543088032);(389.0872571,1.649902638);(389.0872571,1.426465817);(419.0978218,3.529024507);(431.0978218,8.473328011);(449.1083865,9.154778779)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,3.462878861);(43.01838972,13.43963607);(45.03403978,2.789262696);(59.01330434,8.004214574);(71.01330434,1.768378748);(73.0289544,3.216245789);(89.02386902,1.45992245);(107.0133043,2.64366511);(109.0289544,5.01284902);(131.0344337,4.783865283);(135.008219,2.412968099);(135.0446045,3.658391138);(137.023869,3.030874371);(145.0500838,1.841653996);(149.023869,6.336314037);(179.0344337,5.445622934);(193.0136983,1.657083053);(267.0504777,1.809629383);(271.0817778,1.447296862);(273.0974279,1.754047692);(287.0555631,4.56987845);(297.0610424,1.398972765);(299.0555631,2.758355018);(311.0766924,2.033467894);(315.0504777,3.066243971);(317.0661278,1.438318744);(329.0661278,1.74617006);(331.0817778,1.942075915);(345.0610424,1.527013192);(361.0923425,1.621984846);(407.0978218,1.922718982)

Food Sources

NameGroup
Rooibos teaBeverages, Non-alcoholic PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Eriodictyol-6-C-glucoside Eriodictyol-glucuronidehumanurine (minor)Not AvailableNot AvailableNot AvailableNot AvailableC21H20O12464.3829549 Publications
Eriodictyol-6-C-glucoside Eriodictyol sulfatehumanurine, urine (major)host-gut microbiota co-metaboliteNot AvailableNot Available<1%C15H12O9S368.3194001 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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