metabolite

Showing entry for (-)Epi-catechin-5'-sulfate

Identification

PhytoHub ID
PHUB002774
Name
(-)Epi-catechin-5'-sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
370.33
Monoisotopic Mass
370.035853205
Chemical Formula
C15H14O9S
IUPAC Name
Not Available
InChI Key
VBSMBNMUYITMLB-IUODEOHRSA-N
InChI Identifier
InChI=1S/C15H14O9S/c16-8-4-11(18)9-6-12(19)15(23-13(9)5-8)7-1-2-10(17)14(3-7)24-25(20,21)22/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15-/m1/s1
SMILES
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(OS(O)(=O)=O)=C(O)C=C1)C=C(O)C=C2O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
Not Available
Hydrogen Donors
Not Available
Rotatable Bond Count
Not Available
Polar Surface Area
Not Available
Refractivity
Not Available
Polarizability
Not Available
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Flavonoid metabolites
Sub-class
Flavan-3-ols (parent and host metabolites)

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavans
Direct Parent Name
Catechins
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Phenylsulfates", "Polyols", "Secondary alcohols", "Sulfuric acid monoesters"]
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", "Arylsulfate", "Benzenoid", "Benzopyran", "Catechin", "Chromane", "Ether", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Phenoxy compound", "Phenylsulfate", "Polyol", "Secondary alcohol", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(121.0284026,2.566124953);(122.0362272,1.08087552);(123.0440518,1.539452838);(137.0233167,1.592756612);(138.0311413,2.790368549);(151.0389659,1.32302082);(152.0467905,0.9222633933);(187.9773903,1.293916375);(188.9852149,1.208979225);(189.9930395,1.118061263);(200.9852149,2.195676703);(201.9930395,1.742494951);(203.0008641,1.616115777);(217.9879536,1.228142374);(230.9957782,0.9268231204);(232.0036028,0.9109937258);(287.0550066,1.264105511);(288.0628312,0.90707726);(289.0706558,1.380645576);(290.0784804,3.173172314);(323.993431,0.9713422701);(326.0090802,1.88801702);(328.0247294,1.018845193);(338.0090802,0.9034923917);(339.0169048,1.045795602);(340.0247294,2.715172988);(341.032554,1.956641565);(342.0403786,1.561594669);(352.0247294,2.744889157);(353.032554,2.940929182);(370.0352927,1.147013864)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(80.96463989,0.9460577055);(98.97520458,0.5857690644);(123.0446045,5.377441073);(125.0602545,1.326313315);(139.0395191,16.08671956);(141.0551691,0.9101153565);(143.0708192,0.7500248948);(149.023869,0.3860918748);(151.0395191,0.6213134372);(153.0551691,0.4047096827);(169.0500838,0.3131363787);(191.0014193,1.059855811);(203.0344337,0.3401332935);(216.9806839,0.5893219956);(218.9963339,2.09715867);(227.0014193,0.7762885286);(245.011984,0.6754027227);(249.0068986,0.306901738);(255.0657338,0.3637826543);(259.0606485,0.3011587552);(261.0068986,0.6342106241);(271.0606485,1.117288531);(273.0762985,2.265382645);(291.0868632,0.6015212889);(335.0225487,1.246240517);(339.0174633,0.3934326906);(341.0331134,0.9512831459);(353.0331134,6.809760574);(353.0331134,10.73820231);(355.0123779,0.366379143);(371.0436781,40.65860201)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(80.96463989,2.757454612);(109.0289544,0.8437034882);(111.0446045,0.6326492352);(123.0446045,5.952864483);(139.0395191,38.64499292);(141.0551691,0.9127431999);(143.0708192,1.557647063);(151.0395191,1.5293849);(153.0551691,0.9655167166);(169.0500838,1.209737677);(187.0065047,0.6312661774);(191.0014193,0.756175364);(200.9857693,0.8076770654);(203.0014193,1.688034044);(216.9806839,1.206608914);(218.9963339,2.205691455);(255.0657338,0.8770349849);(261.0762985,0.5626003448);(271.0606485,0.5982954192);(273.0762985,8.723783105);(285.039913,0.7689016155);(289.0712131,0.7144857278);(291.0868632,5.929111384);(323.0225487,0.5977340606);(335.0225487,2.114875068);(335.0225487,1.906382382);(335.0225487,0.5547505171);(341.0331134,1.229247876);(353.0331134,5.424107606);(353.0331134,2.838334047);(371.0436781,4.858208544)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(51.0234751,2.097216382);(53.03912516,2.178780675);(55.01838972,2.256732217);(69.03403978,2.831326102);(79.01838972,2.706438431);(80.96463989,1.46948089);(80.99765427,1.389150814);(81.03403978,4.815273911);(93.03403978,3.080477868);(95.04968984,2.266078745);(97.0289544,1.63393237);(98.97520458,1.024726514);(107.0496898,8.821115744);(111.0446045,1.314428492);(121.0289544,1.618702218);(123.0446045,21.05129367);(125.0602545,2.849977459);(135.0446045,2.785450519);(137.0602545,1.552900786);(139.0395191,5.592465494);(149.023869,6.259680868);(151.0395191,3.51930951);(172.9908546,1.618564103);(175.0065047,1.287538948);(203.0014193,4.714682066);(203.0344337,1.389599831);(215.0708192,0.9550927851);(216.9806839,1.369957572);(218.9963339,1.229045531);(227.0014193,3.353669355);(329.0331134,0.9669101264)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(80.96463989,0.9396217902);(82.98028996,0.8010744764);(84.99594002,0.184228149);(96.95955451,1.213668612);(109.0289544,0.2234344845);(121.0289544,1.323914659);(123.0446045,0.1590541599);(125.023869,0.3929289322);(137.023869,5.370814342);(139.0395191,1.559817031);(151.0395191,0.1426158883);(179.0344337,0.9675894468);(188.9857693,3.102136441);(216.9806839,0.8294895746);(230.9963339,0.9209749332);(246.9912486,1.295536072);(247.0606485,0.1557412313);(269.0449984,0.1583311132);(271.0606485,1.49889942);(283.0242629,0.6496826826);(285.039913,0.4306795949);(287.0555631,0.2766910024);(289.0712131,3.815752168);(299.0225487,0.1940835172);(325.0018132,0.2842523284);(327.0174633,0.3694027266);(337.0018132,0.2794413305);(339.0174633,1.224218987);(351.0174633,2.183314149);(351.0174633,5.550761274);(369.028028,63.50184948)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(80.96463989,1.214141155);(96.95955451,2.002748178);(107.0133043,0.9265186142);(109.0289544,2.330784023);(121.0289544,1.772356365);(125.023869,1.398811598);(137.023869,15.6471718);(139.0395191,0.9165537405);(149.023869,2.61048601);(151.0395191,5.438392954);(163.0395191,1.602506466);(179.0344337,1.424336643);(188.9857693,2.056436198);(200.9857693,1.249239091);(212.9857693,0.9463782075);(216.9806839,1.196765655);(228.9806839,1.688095715);(230.9963339,7.556776456);(231.0657338,0.9599245663);(242.9963339,1.977844152);(245.0449984,1.393740356);(247.0606485,1.779406834);(271.0606485,7.610935284);(283.0242629,1.357682072);(285.039913,1.718037672);(287.0555631,2.219249004);(289.0712131,15.2591621);(325.0018132,1.04773797);(327.0174633,0.9754200757);(351.0174633,3.148628331);(369.028028,8.573732708)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,1.170327538);(57.03403978,0.9143531949);(64.96972527,1.2658059);(67.01838972,2.122647101);(80.96463989,7.039444211);(82.98028996,1.092354832);(83.01330434,3.688007237);(84.99594002,1.517564104);(91.01838972,1.373866014);(93.03403978,1.06544233);(96.95955451,1.417052859);(107.0133043,8.097324419);(109.0289544,7.50304622);(111.0446045,0.9549973142);(121.0289544,8.826638775);(123.0446045,2.379518663);(125.023869,19.8637118);(137.023869,7.006401861);(139.0395191,2.084200242);(149.023869,1.297590816);(151.0395191,3.511248733);(163.0395191,0.8353947886);(179.0344337,1.74748498);(188.9857693,0.9908808068);(245.0449984,2.734423852);(247.0606485,1.614353478);(271.0606485,2.633080607);(289.0712131,1.555808097);(325.0018132,1.543856634);(327.0174633,1.213626799);(351.0174633,0.9395457946)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(351.01801,11.99);(351.01801,11.99);(351.01801,11.99);(351.01801,11.99);(351.01801,11.99);(351.01801,11.99);(351.01801,11.99);(351.01801,11.99);(351.01801,11.99);(351.01801,11.99);(351.01801,11.99);(351.01801,11.99);(351.01801,11.99);(351.01801,11.99);(351.01801,11.99);(369.02858,100.0);(369.02858,100.0);(369.02858,100.0);(369.02858,100.0);(369.02858,100.0);(369.02858,100.0);(369.02858,100.0);(369.02858,100.0);(369.02858,100.0);(369.02858,100.0);(369.02858,100.0);(369.02858,100.0);(369.02858,100.0);(369.02858,100.0);(369.02858,100.0);(369.02858,100.0);(369.02858,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(96.9601,14.94);(121.0295,4.04);(121.0295,4.04);(121.0295,4.04);(123.04515,3.94);(123.04515,3.94);(125.02442,9.65);(137.02442,23.09);(139.04007,9.54);(139.04007,9.54);(141.05572,4.95);(141.05572,4.95);(141.05572,4.95);(141.05572,4.95);(151.04007,4.98);(151.04007,4.98);(165.01933,3.93);(188.98632,6.17);(188.98632,6.17);(188.98632,6.17);(188.98632,6.17);(203.00197,10.25);(203.00197,10.25);(216.98123,4.97);(216.98123,4.97);(228.98123,4.24);(228.98123,4.24);(230.99688,10.56);(230.99688,10.56);(230.99688,10.56);(230.99688,10.56);(299.0231,7.98);(299.0231,7.98);(310.98671,5.11);(310.98671,5.11);(323.0231,10.41);(323.0231,10.41);(323.0231,10.41);(327.01801,10.6);(327.01801,10.6);(327.01801,10.6);(327.01801,10.6);(327.01801,10.6);(327.01801,10.6);(327.01801,10.6);(337.00236,4.15);(337.00236,4.15);(337.00236,4.15);(339.01801,3.87);(339.01801,3.87);(339.01801,3.87);(339.01801,3.87);(341.03366,14.11);(341.03366,14.11);(341.03366,14.11);(341.03366,14.11);(341.03366,14.11);(341.03366,14.11);(341.03366,14.11);(341.03366,14.11);(341.03366,14.11);(351.01801,100.0);(351.01801,100.0);(351.01801,100.0);(351.01801,100.0);(351.01801,100.0);(351.01801,100.0);(351.01801,100.0);(351.01801,100.0);(351.01801,100.0);(351.01801,100.0);(351.01801,100.0);(351.01801,100.0);(351.01801,100.0);(351.01801,100.0);(351.01801,100.0);(369.02858,83.21);(369.02858,83.21);(369.02858,83.21);(369.02858,83.21);(369.02858,83.21);(369.02858,83.21);(369.02858,83.21);(369.02858,83.21);(369.02858,83.21);(369.02858,83.21);(369.02858,83.21);(369.02858,83.21);(369.02858,83.21);(369.02858,83.21);(369.02858,83.21);(369.02858,83.21);(369.02858,83.21)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(80.96519,27.14);(96.9601,100.0);(109.0295,6.45);(109.0295,6.45);(121.0295,20.21);(121.0295,20.21);(121.0295,20.21);(123.04515,34.78);(123.04515,34.78);(125.02442,4.73);(125.0608,7.74);(137.02442,17.47);(139.04007,11.58);(139.04007,11.58);(149.0608,5.85);(188.98632,8.55);(188.98632,8.55);(188.98632,8.55);(188.98632,8.55);(201.01933,12.57);(203.03498,8.48);(203.03498,8.48);(205.05063,16.91);(205.05063,16.91);(205.05063,16.91);(205.05063,16.91);(205.05063,16.91);(213.01933,4.39);(216.98123,4.22);(216.98123,4.22);(217.05063,23.48);(217.05063,23.48);(217.05063,23.48);(217.05063,23.48);(217.05063,23.48);(217.05063,23.48);(217.05063,23.48);(217.05063,23.48);(228.98123,6.45);(228.98123,6.45);(230.99688,5.2);(230.99688,5.2);(230.99688,5.2);(230.99688,5.2);(246.9918,5.85);(246.9918,5.85);(247.0612,8.21);(285.00745,4.52);(285.00745,4.52);(285.00745,4.52);(299.0231,11.61);(299.0231,11.61);(325.00236,4.49);(325.00236,4.49);(325.00236,4.49);(325.00236,4.49);(325.00236,4.49);(325.00236,4.49);(327.01801,4.47);(327.01801,4.47);(327.01801,4.47);(327.01801,4.47);(327.01801,4.47);(327.01801,4.47);(327.01801,4.47);(337.00236,6.15);(337.00236,6.15);(337.00236,6.15);(339.01801,6.57);(339.01801,6.57);(339.01801,6.57);(339.01801,6.57);(351.01801,5.28);(351.01801,5.28);(351.01801,5.28);(351.01801,5.28);(351.01801,5.28);(351.01801,5.28);(351.01801,5.28);(351.01801,5.28);(351.01801,5.28);(351.01801,5.28);(351.01801,5.28);(351.01801,5.28);(351.01801,5.28);(351.01801,5.28);(351.01801,5.28);(352.99728,5.53);(352.99728,5.53);(352.99728,5.53);(352.99728,5.53);(352.99728,5.53);(352.99728,5.53);(352.99728,5.53);(367.01293,6.91);(367.01293,6.91);(367.01293,6.91);(367.01293,6.91);(367.01293,6.91);(367.01293,6.91);(367.01293,6.91);(367.01293,6.91);(367.01293,6.91);(367.01293,6.91);(367.01293,6.91)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(273.07575,12.04);(273.07575,12.04);(273.07575,12.04);(273.07575,12.04);(273.07575,12.04);(289.07066,5.92);(289.07066,5.92);(289.07066,5.92);(289.07066,5.92);(289.07066,5.92);(289.07066,5.92);(341.03256,12.36);(341.03256,12.36);(341.03256,12.36);(341.03256,12.36);(341.03256,12.36);(341.03256,12.36);(341.03256,12.36);(341.03256,12.36);(341.03256,12.36);(341.03256,12.36);(341.03256,12.36);(341.03256,12.36);(353.03256,34.49);(353.03256,34.49);(353.03256,34.49);(353.03256,34.49);(353.03256,34.49);(353.03256,34.49);(353.03256,34.49);(353.03256,34.49);(353.03256,34.49);(353.03256,34.49);(353.03256,34.49);(371.04313,100.0);(371.04313,100.0);(371.04313,100.0);(371.04313,100.0);(371.04313,100.0);(371.04313,100.0);(371.04313,100.0);(371.04313,100.0);(371.04313,100.0);(371.04313,100.0);(371.04313,100.0);(371.04313,100.0);(371.04313,100.0);(371.04313,100.0);(371.04313,100.0);(371.04313,100.0);(371.04313,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(105.03349,15.95);(121.02841,7.55);(121.02841,7.55);(121.02841,7.55);(121.02841,7.55);(123.04406,20.39);(123.04406,20.39);(123.04406,20.39);(123.04406,20.39);(123.04406,20.39);(123.04406,20.39);(127.03897,25.64);(127.03897,25.64);(137.02332,27.33);(137.02332,27.33);(137.02332,27.33);(137.02332,27.33);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(141.05462,19.76);(141.05462,19.76);(141.05462,19.76);(141.05462,19.76);(149.05971,14.68);(151.03897,42.11);(151.03897,42.11);(151.03897,42.11);(153.05462,26.02);(153.05462,26.02);(153.05462,26.02);(165.05462,19.83);(165.05462,19.83);(167.03389,6.52);(167.03389,6.52);(169.04954,39.58);(169.04954,39.58);(169.04954,39.58);(169.04954,39.58);(171.06519,11.49);(203.00087,7.65);(215.00087,10.9);(215.00087,10.9);(215.00087,10.9);(228.98014,19.07);(228.98014,19.07);(233.01144,24.69);(233.01144,24.69);(233.01144,24.69);(233.01144,24.69);(233.01144,24.69);(245.01144,16.08);(245.01144,16.08);(245.01144,16.08);(261.07575,7.44);(261.07575,7.44);(261.07575,7.44);(261.07575,7.44);(273.07575,13.15);(273.07575,13.15);(273.07575,13.15);(273.07575,13.15);(273.07575,13.15);(289.07066,18.07);(289.07066,18.07);(289.07066,18.07);(289.07066,18.07);(289.07066,18.07);(289.07066,18.07);(291.08631,12.31);(291.08631,12.31);(291.08631,12.31);(341.03256,12.67);(341.03256,12.67);(341.03256,12.67);(341.03256,12.67);(341.03256,12.67);(341.03256,12.67);(341.03256,12.67);(341.03256,12.67);(341.03256,12.67);(341.03256,12.67);(341.03256,12.67);(341.03256,12.67);(343.04821,8.42);(343.04821,8.42);(343.04821,8.42);(343.04821,8.42);(343.04821,8.42);(343.04821,8.42);(343.04821,8.42);(343.04821,8.42);(343.04821,8.42);(343.04821,8.42);(343.04821,8.42);(353.03256,15.22);(353.03256,15.22);(353.03256,15.22);(353.03256,15.22);(353.03256,15.22);(353.03256,15.22);(353.03256,15.22);(353.03256,15.22);(353.03256,15.22);(353.03256,15.22);(353.03256,15.22);(371.04313,83.29);(371.04313,83.29);(371.04313,83.29);(371.04313,83.29);(371.04313,83.29);(371.04313,83.29);(371.04313,83.29);(371.04313,83.29);(371.04313,83.29);(371.04313,83.29);(371.04313,83.29);(371.04313,83.29);(371.04313,83.29);(371.04313,83.29);(371.04313,83.29);(371.04313,83.29);(371.04313,83.29)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.01784,15.87);(93.03349,10.23);(93.03349,10.23);(93.03349,10.23);(105.03349,32.13);(107.04914,13.64);(111.04406,11.89);(111.04406,11.89);(111.04406,11.89);(121.02841,19.52);(121.02841,19.52);(121.02841,19.52);(121.02841,19.52);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(133.02841,12.13);(135.04406,12.83);(135.04406,12.83);(137.02332,27.06);(137.02332,27.06);(137.02332,27.06);(137.02332,27.06);(139.03897,47.7);(139.03897,47.7);(139.03897,47.7);(139.03897,47.7);(139.03897,47.7);(141.05462,9.4);(141.05462,9.4);(141.05462,9.4);(141.05462,9.4);(147.04406,14.02);(153.05462,11.91);(153.05462,11.91);(153.05462,11.91);(169.04954,24.66);(169.04954,24.66);(169.04954,24.66);(169.04954,24.66);(199.03897,12.74);(199.03897,12.74);(211.03897,9.39);(213.05462,13.54);(213.05462,13.54);(217.04954,9.78);(217.04954,9.78);(217.04954,9.78);(217.04954,9.78);(219.06519,14.25);(219.06519,14.25);(219.06519,14.25);(219.06519,14.25);(219.06519,14.25);(227.03389,10.25);(227.03389,10.25);(229.04954,8.34);(229.04954,8.34);(229.04954,8.34);(229.04954,8.34);(231.06519,9.37);(231.06519,9.37);(231.06519,9.37);(231.06519,9.37);(231.06519,9.37);(231.06519,9.37);(231.06519,9.37);(241.04954,9.12);(241.04954,9.12);(241.04954,9.12);(243.06519,13.43);(243.06519,13.43);(243.06519,13.43);(243.06519,13.43);(243.06519,13.43);(247.0601,14.39);(247.0601,14.39);(269.04445,20.94);(269.04445,20.94);(269.04445,20.94);(269.04445,20.94);(269.04445,20.94);(269.04445,20.94);(329.03256,11.71);(329.03256,11.71);(329.03256,11.71);(329.03256,11.71);(329.03256,11.71);(343.04821,8.95);(343.04821,8.95);(343.04821,8.95);(343.04821,8.95);(343.04821,8.95);(343.04821,8.95);(343.04821,8.95);(343.04821,8.95);(343.04821,8.95);(343.04821,8.95);(343.04821,8.95);(353.03256,26.81);(353.03256,26.81);(353.03256,26.81);(353.03256,26.81);(353.03256,26.81);(353.03256,26.81);(353.03256,26.81);(353.03256,26.81);(353.03256,26.81);(353.03256,26.81);(353.03256,26.81)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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

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