metabolite

Showing entry for Homoeriodictyol-7-glucuronide

Identification

PhytoHub ID
PHUB001109
Name
Homoeriodictyol-7-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
478.406
Monoisotopic Mass
478.111126148
Chemical Formula
C22H22O12
IUPAC Name
3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid
InChI Key
DWRWUJOWQSLIKP-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C22H22O12/c1-31-14-4-8(2-3-10(14)23)13-7-12(25)16-11(24)5-9(6-15(16)33-13)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)
SMILES
COC1=C(O)C=CC(=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.78e+00 g/l
LogS (ALOGPS)
-2.43
LogP (ALOGPS)
0.89
Hydrogen Acceptors
12
Hydrogen Donors
6
Rotatable Bond Count
5
Polar Surface Area
192.44
Refractivity
109.76479999999998
Polarizability
45.61154025738615
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6868267780633714
pKa (strongest acidic)
2.7317139708099503
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Flavonoid metabolites
Sub-class
Flavanones (parent and host metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
HesperetinPolyphenolsFlavonoidsFlavanonesShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavonoid glycosides
Direct Parent Name
Flavonoid-7-O-glucuronides
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", "Aryl alkyl ketones", "Beta hydroxy acids and derivatives", "Carboxylic acids", "Chromones", "Flavanones", "Flavonoid-7-O-glycosides", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Phenoxy compounds", "Polyols", "Pyrans", "Secondary alcohols", "Vinylogous acids"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "1-o-glucuronide", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzopyran", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Chromane", "Chromone", "Ether", "Flavan", "Flavanone", "Flavonoid-7-o-glucuronide", "Flavonoid-7-o-glycoside", "Glucuronic acid or derivatives", "Glycosyl compound", "Hydrocarbon derivative", "Hydroxy acid", "Hydroxyflavonoid", "Ketone", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "O-glucuronide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Polyol", "Pyran", "Secondary alcohol", "Vinylogous acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(87.00821896,0.4893922541);(99.00821896,0.6363324866);(117.0187836,0.6873603288);(125.0602545,0.7062846745);(149.0602545,1.645175611);(151.0759046,2.078264759);(153.0187836,1.129669989);(153.0915547,0.4334776801);(155.0344337,0.4949277379);(159.0293483,0.8575598779);(167.0708192,1.1628593);(177.039913,2.258508827);(195.0504777,0.5618918924);(285.0762985,10.0399716);(285.0762985,2.039551705);(287.0555631,1.41723934);(287.0919486,0.5288097726);(287.0919486,0.6525538634);(301.055957,1.274819519);(301.0712131,0.5755990017);(303.0868632,28.11004731);(311.0403069,0.6844168707);(313.055957,0.6992999595);(327.0352216,0.4908482158);(329.0508716,2.592563522);(433.1134719,0.5741222036);(443.0978218,1.40024186);(443.0978218,2.407038841);(461.1083865,10.07893739);(461.1083865,7.488453612);(479.1189512,15.80377999)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(43.01838972,0.5883773915);(125.0602545,0.8564542857);(137.023869,6.707413566);(137.0602545,2.364042672);(149.0602545,1.280682843);(151.0395191,0.9129045125);(151.0759046,2.145420106);(153.0187836,4.191613394);(153.0551691,1.051462312);(159.0293483,2.424566261);(177.039913,2.994751856);(177.0551691,1.102954311);(179.0344337,0.5051963747);(195.0504777,0.4807824849);(255.0657338,1.146900911);(271.0606485,3.334242307);(273.0762985,6.093341286);(285.0762985,14.35079213);(285.0762985,4.029615122);(287.0555631,3.502050679);(287.0919486,0.7193127313);(301.0712131,1.219819708);(303.0868632,29.24963647);(311.0403069,0.7954652204);(313.055957,0.7919057958);(329.0508716,0.7528582288);(433.1134719,0.6668176242);(443.0978218,1.365568711);(461.1083865,1.901981012);(461.1083865,1.239517276);(479.1189512,1.233552419)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.01838972,1.714199678);(87.00821896,4.284266831);(117.0187836,1.788889096);(123.0446045,1.087500399);(125.0602545,1.232452893);(137.023869,5.172331884);(137.0602545,2.212209431);(149.0602545,5.639912744);(151.0395191,4.557341945);(151.0759046,5.540810401);(153.0187836,9.937508163);(153.0551691,1.63301222);(155.0344337,3.422063047);(159.0293483,1.994178572);(161.0449984,2.132038034);(167.0708192,3.439350238);(175.0395191,2.032065739);(177.039913,1.66760379);(177.0551691,1.351738627);(193.0500838,1.543411095);(231.0657338,1.417925763);(261.0762985,1.158152698);(271.0606485,1.876739527);(281.0297422,1.123589117);(283.0453923,2.174834997);(285.0762985,8.403805673);(285.0762985,5.530808003);(287.0555631,5.544926012);(303.0868632,7.866137811);(307.1181633,1.184083778);(325.055957,1.336111795)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(41.00273965,0.7974735992);(59.01330434,0.8048249519);(71.01330434,1.972703024);(73.0289544,0.6324607027);(87.00821896,1.589250634);(89.02386902,2.593456443);(103.0031336,1.584722697);(117.0187836,2.561019633);(123.0446045,1.516216833);(147.0293483,1.970239977);(149.0449984,0.5683189003);(163.0242629,0.8993965013);(175.0242629,1.425523785);(193.0348276,1.132490198);(283.0453923,0.9358623156);(283.0606485,3.563612647);(285.039913,2.206505564);(299.0403069,2.021632427);(301.0712131,20.26147502);(327.0352216,0.7429983783);(343.0817778,1.484509107);(359.0766924,0.9037590977);(373.0923425,0.6271319419);(415.1029072,2.298755761);(417.0821717,0.6183638052);(431.0978218,3.365509203);(433.1134719,7.218027817);(447.0927364,0.768438418);(459.0927364,0.7220829852);(459.0927364,4.731726008);(477.1033011,27.48151162)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(43.01838972,1.493435633);(59.01330434,2.283239871);(73.0289544,1.693532851);(87.00821896,2.395602044);(89.02386902,2.002333804);(103.0395191,2.29978647);(131.0344337,1.202508602);(145.0136983,1.130632702);(147.0293483,1.881326805);(175.0242629,2.217777797);(193.0348276,1.716674833);(245.0449984,1.794744527);(259.0606485,1.472405141);(269.0449984,1.748835527);(271.0606485,1.490829567);(283.0453923,1.327997245);(283.0606485,2.822439283);(285.039913,13.39948021);(299.0403069,1.3350787);(301.0712131,29.48843698);(313.0712131,1.28344894);(343.0817778,1.402326312);(359.0766924,1.159197593);(415.1029072,3.21648749);(417.0821717,2.636583049);(431.0978218,2.088419359);(433.1134719,3.969630658);(459.0927364,1.54970915);(459.0927364,2.462919732);(461.072001,1.249952513);(477.1033011,3.784226611)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,1.911792396);(43.01838972,4.076813594);(56.99765427,0.822732027);(59.01330434,3.462256886);(61.0289544,4.230192603);(71.01330434,1.359658812);(73.0289544,2.270404749);(103.0395191,0.8914564073);(123.0446045,2.439804337);(131.0344337,4.067295983);(135.008219,1.416943493);(147.0293483,1.199824733);(147.0446045,1.527583679);(149.023869,2.668990299);(149.0602545,2.975820917);(151.0031336,1.068562729);(165.0551691,1.100027809);(177.0187836,0.8493529046);(215.0344337,0.9667478895);(231.0657338,1.717184585);(237.039913,1.399354541);(257.0449984,2.590729138);(259.0606485,3.641439602);(269.0449984,3.279247202);(271.0606485,1.847013336);(283.0606485,1.267136411);(283.0606485,2.307944952);(285.039913,16.26388326);(299.0555631,2.150518948);(301.0712131,23.28277234);(417.0821717,0.9465134404)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
HesperetinLemonFruit, CitrusShow
HesperetinLimeFruit, CitrusShow
HesperetinOrange juiceBeverages, Non-alcoholicShow
HesperetinSweet orangeFruit, CitrusShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Hesperetin Homoeriodictyol-7-glucuronideratplasmaNot AvailableNot AvailableNot AvailableNot AvailableC22H22O12478.111126148 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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