PhytoHub: Showing entry for Dihydro-resveratrol-3-O-sulfate

Dihydro-resveratrol-3-O-sulfate

Identification

PhytoHub ID

PHUB001414

Name

Dihydro-resveratrol-3-O-sulfate

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

Not Available

Average Mass

310.32

Monoisotopic Mass

310.051109345

Chemical Formula

C₁₄H₁₄O₆S

IUPAC Name

{3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenyl}oxidanesulfonic acid

InChI Key

KAVKAZLSONPCRU-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C14H14O6S/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(8-11)20-21(17,18)19/h3-9,15-16H,1-2H2,(H,17,18,19)

SMILES

OC1=CC=C(CCC2=CC(O)=CC(OS(O)(=O)=O)=C2)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: 5
Hydrogen Donors: 3
Rotatable Bond Count: 5
Polar Surface Area: 104.05999999999999
Refractivity: 76.3307
Polarizability: 30.155526772310864
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -5.442613450803563
pKa (strongest acidic): -1.9974668494815457
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 84038
PubChem: 86583349
MetaboLights: MTBLC84038
PeakForestCompound: 000863

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Stilbene metabolites
Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Dihydro-resveratrol	Polyphenols	Stilbenes	Not Available	Show Food Phytochemical
Resveratrol (trans-)	Polyphenols	Stilbenes	Not Available	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Stilbenes
Super-class: Phenylpropanoids and polyketides
Sub-class: Not Available
Direct Parent Name: Stilbenes
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Hydrocarbon derivatives", "Organic oxides", "Organooxygen compounds", "Phenoxy compounds", "Phenylsulfates", "Sulfuric acid monoesters"]
External Descriptor Annotations: ["dihydroresveratrol sulfate"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Arylsulfate", "Benzenoid", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Phenol", "Phenoxy compound", "Phenylsulfate", "Stilbene", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(75.02292522,1.798315068);(77.03857442,3.425202522);(79.01783932,1.269641364);(79.05422362,2.959078819);(80.96408832,2.543621364);(94.04131312,1.499945321);(105.0334885,6.802053037);(106.0413131,1.776641154);(107.0491377,13.71252483);(108.0569623,1.584252702);(109.0647869,1.903715139);(123.0440518,9.052033392);(188.9852149,1.824323927);(199.0753502,1.84124666);(201.0909994,2.173851602);(201.9930395,1.249782727);(203.0008641,8.318425061);(204.0086887,1.491155841);(213.0909994,1.338001785);(225.0546151,1.486295332);(226.0624397,1.536762629);(227.0702643,2.40803846);(228.0780889,2.529762571);(229.0859135,6.138882148);(230.0937381,5.883126591);(253.0165133,1.516758432);(281.0478117,2.029897824);(292.0399871,1.359527116);(293.0478117,2.02605382);(309.0427258,3.595051253);(310.0505504,2.926031513)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(75.02292522,1.466115674);(77.00219012,0.8691549162);(77.03857442,2.794221323);(79.01783932,1.008011165);(79.05422362,2.354573617);(80.96408832,0.8741074343);(81.03348852,1.031275104);(94.04131312,0.9636495156);(105.0334885,5.741790292);(106.0413131,1.516297811);(107.0491377,10.43088423);(108.0569623,0.9403188601);(109.0647869,1.256299023);(123.0440518,3.385340181);(188.9852149,1.101652531);(189.9930395,0.9261223638);(201.0909994,1.384868127);(203.0008641,4.418992571);(205.0165133,0.9385472151);(213.0909994,0.8596078495);(225.0546151,1.037934727);(226.0624397,0.9854171709);(227.0702643,1.708882836);(228.0780889,1.226232491);(229.0859135,3.101132821);(230.0937381,2.860782303);(253.0165133,1.052878371);(281.0478117,1.379128855);(292.0399871,0.873436937);(293.0478117,1.301651303);(310.0505504,1.954721812)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(75.02292522,1.466115674);(77.00219012,0.8691549162);(77.03857442,2.794221323);(79.01783932,1.008011165);(79.05422362,2.354573617);(80.96408832,0.8741074343);(81.03348852,1.031275104);(94.04131312,0.9636495156);(105.0334885,5.741790292);(106.0413131,1.516297811);(107.0491377,10.43088423);(108.0569623,0.9403188601);(109.0647869,1.256299023);(123.0440518,3.385340181);(188.9852149,1.101652531);(189.9930395,0.9261223638);(201.0909994,1.384868127);(203.0008641,4.418992571);(205.0165133,0.9385472151);(213.0909994,0.8596078495);(225.0546151,1.037934727);(226.0624397,0.9854171709);(227.0702643,1.708882836);(228.0780889,1.226232491);(229.0859135,3.101132821);(230.0937381,2.860782303);(253.0165133,1.052878371);(281.0478117,1.379128855);(292.0399871,0.873436937);(293.0478117,1.301651303);(310.0505504,1.954721812)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.01838972,0.1653126401);(80.96463989,1.171867031);(95.04968984,0.7615889882);(98.97520458,0.7132841474);(107.0496898,4.544035672);(119.0496898,0.6167041198);(121.0653399,1.766806572);(122.9752046,0.1774108013);(127.0065047,0.131571167);(143.0496898,0.1519875466);(145.0653399,0.1289873008);(161.09664,0.1870450254);(187.0759046,0.142260571);(189.0915547,0.1662948638);(191.0014193,0.7115670923);(199.0065047,0.1422588164);(205.0170694,0.9935741657);(211.0759046,3.012247069);(213.0915547,6.27768728);(215.0014193,0.5020642743);(217.0170694,1.7255523);(227.0708192,0.1336375191);(231.1021193,0.9536084523);(265.0170694,0.2323598797);(267.0327195,0.28765831);(269.0483695,0.2440802618);(279.0327195,0.1847108114);(281.0483695,0.4526185853);(293.0483695,13.59002615);(295.0276341,1.251121955);(311.0589342,58.48007063)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(80.96463989,4.095618458);(82.98028996,1.070273828);(95.04968984,1.042166021);(107.0496898,15.09464524);(119.0496898,2.183150328);(121.0653399,3.455359448);(125.0602545,0.6219472171);(135.0446045,0.8046363543);(137.0602545,1.396081073);(143.0496898,0.6233480145);(145.0653399,0.8477810813);(147.08099,0.8469479138);(195.08099,0.7073826535);(199.0065047,1.022226854);(201.0915547,1.499596788);(205.0170694,0.7444706305);(211.0759046,1.519305765);(213.0915547,14.80691947);(215.0014193,0.9168223106);(217.0170694,1.613074303);(227.0708192,1.414493941);(229.0864693,1.703619258);(231.1021193,13.94659471);(251.0378048,0.5401859824);(265.0170694,0.6153118218);(267.0327195,1.186127225);(269.0483695,0.7628324759);(281.0483695,0.7965160427);(293.0483695,14.19927265);(295.0276341,1.167360246);(311.0589342,8.755931892)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.0234751,3.647316189);(53.03912516,2.246659575);(77.03912516,9.43346607);(79.01838972,1.971147635);(80.96463989,1.853051607);(81.03403978,2.02563396);(95.04968984,1.822832824);(107.0496898,14.94495597);(119.0496898,6.456372047);(121.0653399,1.976114482);(131.0496898,1.736581834);(143.0496898,4.390568536);(145.0653399,1.755486782);(159.08099,1.708365451);(167.0496898,2.423850962);(169.0653399,2.90093079);(171.08099,2.263567597);(181.0653399,4.235381684);(183.08099,2.678298861);(187.0065047,1.863737501);(189.0915547,1.762028844);(191.0014193,1.546017671);(193.0653399,3.215039185);(195.08099,3.014598197);(205.0170694,1.64242314);(211.0759046,3.485060118);(213.0915547,3.980022824);(215.0014193,2.916418249);(267.0327195,2.361865029);(293.0483695,1.589125097);(295.0276341,2.153081289)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.0702774456);(41.00273965,0.0654353575);(64.96972527,0.0593502039);(80.96463989,1.083183413);(82.98028996,0.9531136966);(93.03403978,0.1528780902);(96.95955451,1.430719737);(105.0340398,0.0248117279);(145.0653399,0.0302826239);(157.0653399,0.0901967817);(159.08099,0.2301404339);(183.0446045,0.0234205825);(185.0602545,0.0748570016);(187.0759046,0.1591247039);(188.9857693,0.1479359167);(203.0014193,0.1423454265);(209.0602545,0.5007811894);(211.0759046,1.711563827);(225.0551691,0.5376041947);(227.0708192,0.3638373671);(229.0864693,5.735607288);(241.0170694,0.0247093362);(263.0014193,0.0468448655);(265.0170694,0.0834652383);(267.0327195,0.2340464027);(277.0170694,0.0757707952);(279.0327195,0.2813073386);(283.0276341,0.074206779);(291.0327195,4.188851338);(293.011984,0.0598432942);(309.0432841,81.3434876)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.4926586806);(80.96463989,1.633574017);(82.98028996,0.9459859198);(93.03403978,0.2838681461);(96.95955451,1.962084613);(109.0289544,0.1954269428);(123.0446045,0.2044363318);(145.0653399,0.147921693);(157.0653399,0.4233018621);(159.08099,0.8658879941);(183.0446045,0.8149369508);(185.0602545,1.979315289);(187.0759046,4.478429419);(188.9857693,0.1633254696);(199.0759046,0.5567518393);(203.0014193,0.1910131084);(209.0602545,0.3943397365);(211.0759046,7.211379486);(213.0551691,0.1037399241);(225.0551691,3.520212024);(227.0708192,5.369507827);(229.0864693,43.38876339);(263.0014193,0.1938172381);(265.0170694,0.5254230149);(267.0327195,0.7105377764);(277.0170694,0.3551038375);(279.0327195,0.3759073633);(283.0276341,0.1285786765);(291.0327195,2.36979703);(293.011984,0.2170534857);(309.0432841,19.79692091)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,1.276332876);(43.01838972,0.5614592693);(64.96972527,4.207173306);(80.96463989,12.95838996);(82.98028996,2.289817004);(93.03403978,3.67339723);(96.95955451,1.342215933);(105.0340398,2.600397088);(109.0289544,2.604571864);(117.0340398,0.8868383413);(119.0496898,0.9555755589);(123.0446045,2.69596884);(129.0340398,0.8349540491);(135.0446045,1.400583338);(145.0653399,0.7089031046);(157.0653399,0.8891492895);(159.08099,2.608831409);(161.09664,0.8804045421);(171.0446045,1.212212368);(183.0446045,3.063155693);(185.0602545,2.071381919);(187.0759046,4.568368274);(197.0602545,0.8588306106);(199.0759046,6.402662163);(209.0602545,1.448665677);(211.0759046,13.06118726);(213.0551691,0.9877504195);(227.0708192,2.230359219);(229.0864693,18.71649322);(265.0170694,0.5054211852);(291.0327195,1.498548995)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(309.04383,100.0);(309.04383,100.0);(309.04383,100.0);(309.04383,100.0);(309.04383,100.0);(309.04383,100.0);(309.04383,100.0);(309.04383,100.0);(309.04383,100.0);(309.04383,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.00329,3.13);(80.96519,7.93);(96.9601,24.44);(159.08154,2.67);(185.0608,2.58);(185.0608,2.58);(188.98632,2.5);(188.98632,2.5);(188.98632,2.5);(203.00197,6.31);(203.00197,6.31);(227.07137,2.61);(241.01762,4.0);(255.03327,5.52);(267.03327,2.78);(267.03327,2.78);(267.03327,2.78);(278.99688,5.09);(309.04383,100.0);(309.04383,100.0);(309.04383,100.0);(309.04383,100.0);(309.04383,100.0);(309.04383,100.0);(309.04383,100.0);(309.04383,100.0);(309.04383,100.0);(309.04383,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,5.25);(43.01894,4.71);(51.02402,5.96);(53.03967,6.01);(63.02402,5.0);(65.03967,12.39);(68.9982,6.51);(80.96519,100.0);(91.05532,9.23);(93.03459,27.36);(93.03459,27.36);(93.07097,5.65);(96.9601,73.74);(105.03459,8.79);(105.03459,8.79);(105.03459,8.79);(107.05024,4.5);(107.05024,4.5);(109.0295,5.04);(117.03459,7.75);(117.03459,7.75);(119.05024,14.63);(119.05024,14.63);(119.05024,14.63);(119.05024,14.63);(120.9601,8.03);(121.06589,10.77);(121.06589,10.77);(121.06589,10.77);(121.06589,10.77);(123.04515,12.55);(145.06589,16.83);(150.97067,6.05);(212.98632,9.64);(212.98632,9.64);(212.98632,9.64);(217.01762,8.34);(227.00197,7.4);(241.01762,6.82);(251.00197,9.1);(251.00197,9.1);(267.03327,6.16);(267.03327,6.16);(267.03327,6.16);(279.03327,5.86);(279.03327,5.86)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(121.06479,4.7);(121.06479,4.7);(121.06479,4.7);(121.06479,4.7);(121.06479,4.7);(231.10157,8.12);(231.10157,8.12);(231.10157,8.12);(231.10157,8.12);(231.10157,8.12);(231.10157,8.12);(231.10157,8.12);(311.05839,100.0);(311.05839,100.0);(311.05839,100.0);(311.05839,100.0);(311.05839,100.0);(311.05839,100.0);(311.05839,100.0);(311.05839,100.0);(311.05839,100.0);(311.05839,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(80.96409,19.95);(91.05423,9.52);(91.05423,9.52);(95.04914,9.25);(95.04914,9.25);(95.04914,9.25);(95.04914,9.25);(98.97466,15.28);(107.04914,13.08);(107.04914,13.08);(107.04914,13.08);(107.04914,13.08);(111.04406,13.78);(119.04914,14.32);(119.04914,14.32);(119.04914,14.32);(119.04914,14.32);(119.04914,14.32);(121.06479,30.13);(121.06479,30.13);(121.06479,30.13);(121.06479,30.13);(121.06479,30.13);(123.04406,58.23);(125.05971,24.77);(133.02841,61.35);(135.04406,87.64);(137.05971,100.0);(145.06479,9.25);(157.06479,30.45);(157.06479,30.45);(185.05971,9.05);(185.05971,9.05);(185.05971,9.05);(185.05971,9.05);(201.09101,25.6);(201.09101,25.6);(201.09101,25.6);(201.09101,25.6);(203.10666,13.29);(203.10666,13.29);(213.09101,46.14);(213.09101,46.14);(213.09101,46.14);(213.09101,46.14);(213.09101,46.14);(213.09101,46.14);(213.09101,46.14);(213.09101,46.14);(217.01652,11.09);(217.01652,11.09);(217.01652,11.09);(227.07027,15.95);(227.07027,15.95);(229.08592,63.0);(229.08592,63.0);(229.08592,63.0);(229.08592,63.0);(229.08592,63.0);(229.08592,63.0);(231.10157,90.81);(231.10157,90.81);(231.10157,90.81);(231.10157,90.81);(231.10157,90.81);(231.10157,90.81);(231.10157,90.81);(283.06347,21.71);(283.06347,21.71);(283.06347,21.71);(293.04782,31.66);(293.04782,31.66);(293.04782,31.66);(293.04782,31.66);(311.05839,42.01);(311.05839,42.01);(311.05839,42.01);(311.05839,42.01);(311.05839,42.01);(311.05839,42.01);(311.05839,42.01);(311.05839,42.01);(311.05839,42.01);(311.05839,42.01)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(64.96918,35.13);(67.05423,38.56);(77.03858,91.94);(79.05423,97.35);(79.05423,97.35);(80.96409,31.26);(91.05423,80.77);(91.05423,80.77);(93.06988,49.88);(95.04914,38.54);(95.04914,38.54);(95.04914,38.54);(95.04914,38.54);(105.06988,100.0);(107.04914,43.93);(107.04914,43.93);(107.04914,43.93);(107.04914,43.93);(117.03349,48.51);(117.03349,48.51);(117.03349,48.51);(119.04914,42.95);(119.04914,42.95);(119.04914,42.95);(119.04914,42.95);(119.04914,42.95);(127.05423,30.6);(141.03349,24.32);(147.08044,21.71);(157.06479,21.31);(157.06479,21.31);(167.04914,33.16);(167.04914,33.16);(167.04914,33.16);(181.06479,47.34);(181.06479,47.34);(183.08044,37.22);(183.08044,37.22);(183.08044,37.22);(185.09609,24.1);(185.09609,24.1);(193.06479,41.11);(195.08044,31.72);(195.08044,31.72);(197.09609,25.17);(197.09609,25.17);(201.09101,78.29);(201.09101,78.29);(201.09101,78.29);(201.09101,78.29);(209.05971,22.35);(209.05971,22.35);(209.05971,22.35);(213.09101,21.19);(213.09101,21.19);(213.09101,21.19);(213.09101,21.19);(213.09101,21.19);(213.09101,21.19);(213.09101,21.19);(213.09101,21.19);(241.01652,36.24);(267.03217,25.62);(267.03217,25.62);(267.03217,25.62);(269.04782,21.52);(269.04782,21.52);(269.04782,21.52);(281.04782,29.7);(281.04782,29.7)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Resveratrol (trans-)	Apple juice	Beverages, Non-alcoholic	Publications	Show
Resveratrol (trans-)	Beer	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	Bilberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Black tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Blueberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Camomile tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Ceylon tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Chocolate	Cocoa and cocoa products	Publications	Show
Resveratrol (trans-)	Cocoa liquor	Cocoa and cocoa products	Publications	Show
Resveratrol (trans-)	Coffee	Coffee and coffee products	Publications	Show
Resveratrol (trans-)	Cranberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Cranberry juice	Beverages, Non-alcoholic	Publications	Show
Resveratrol (trans-)	Deerberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Dessert wine	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	European cranberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Green tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Itadori tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Lingonberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Mulberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Partridge berry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Peach juice	Beverages, Non-alcoholic	Publications	Show
Resveratrol (trans-)	Peanut	Nuts	Publications	Show
Resveratrol (trans-)	Pistachio	Nuts	Publications	Show
Resveratrol (trans-)	Pomace	Fruit, Other fruits	Publications	Show
Resveratrol (trans-)	Red champagne	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	Red grape juice	Beverages, Non-alcoholic	Publications	Show
Resveratrol (trans-)	Red tea	Teas and herbal teas	Publications	Show
Dihydro-resveratrol	Red wine	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	Red wine	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	Red wine grape	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	Rosé wine	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	Sparkleberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Tilia tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Tomato	Vegetables, Fruit vegetables	Publications	Show
Resveratrol (trans-)	White grape juice	Beverages, Non-alcoholic	Publications	Show
Dihydro-resveratrol	White wine	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	White wine	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	White wine grape	Fruit, Berries	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food Phytochemical	Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
Dihydro-resveratrol-3-O-sulfate	Curcumin	human	plasma	Not Available	Not Available	Not Available	Not Available	C₂₁H₂₀O₆	368.125988364
Dihydro-resveratrol	Dihydro-resveratrol-3-O-sulfate	Not Available	Not Available	host metabolism	Not Available	Not Available	Not Available	C₁₄H₁₄O₆S	310.051109345
Resveratrol (trans-)	Dihydro-resveratrol-3-O-sulfate	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	Not Available	C₁₄H₁₄O₆S	310.051109345	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for Dihydro-resveratrol-3-O-sulfate

Identification

Structure for Dihydro-resveratrol-3-O-sulfate

Calculated Properties

External Links

Taxonomy as Metabolite

Taxonomy of its Food Phytochemical Precursor(s)

Classyfire Taxonomy

Spectra from Phytohub

Food Sources

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

Metabolism

Inter-Individual Variations in Metabolism