PhytoHub: Showing entry for Curcumin sulfate

Curcumin sulfate

Identification

PhytoHub ID

PHUB001410

Name

Curcumin sulfate

Systematic Name

Curcumin sulfate

Synonyms

Not Available

CAS Number

Not Available

Average Mass

448.44

Monoisotopic Mass

448.082803398

Chemical Formula

C₂₁H₂₀O₉S

IUPAC Name

{4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dien-1-yl]-2-methoxyphenyl}oxidanesulfonic acid

InChI Key

NEJVQQBBTRFOHB-FCXRPNKRSA-N

InChI Identifier

InChI=1S/C21H20O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h3-12,24H,13H2,1-2H3,(H,25,26,27)/b7-3+,8-4+

SMILES

COC1=C(O)C=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(OS(O)(=O)=O)C=C2)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: 8
Hydrogen Donors: 2
Rotatable Bond Count: 10
Polar Surface Area: 136.43
Refractivity: 113.80239999999995
Polarizability: 44.002393272413315
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -4.394795420965676
pKa (strongest acidic): -2.200076324399044
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 66645351
PeakForestCompound: 000859

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Miscellaneous polyphenol metabolites
Sub-class: Curcuminoid metabolites

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Curcumin	Polyphenols	Miscellaneous polyphenols	Not Available	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Diarylheptanoids
Super-class: Phenylpropanoids and polyketides
Sub-class: Linear diarylheptanoids
Direct Parent Name: Curcuminoids
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "Acryloyl compounds", "Alkyl aryl ethers", "Anisoles", "Beta-diketones", "Enones", "Hydrocarbon derivatives", "Hydroxycinnamic acids and derivatives", "Ketones", "Methoxybenzenes", "Methoxyphenols", "Organic oxides", "Phenoxy compounds", "Phenylsulfates", "Styrenes", "Sulfuric acid monoesters"]
External Descriptor Annotations: Not Available
Substituent Names: ["1,3-dicarbonyl compound", "1,3-diketone", "1-hydroxy-2-unsubstituted benzenoid", "Acryloyl-group", "Alkyl aryl ether", "Alpha,beta-unsaturated ketone", "Anisole", "Aromatic homomonocyclic compound", "Arylsulfate", "Benzenoid", "Carbonyl group", "Cinnamic acid or derivatives", "Curcumin", "Enone", "Ether", "Hydrocarbon derivative", "Hydroxycinnamic acid or derivatives", "Ketone", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Phenylsulfate", "Styrene", "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	Ei	Not Available	View Spectrum	(135.0440518,1.202544116);(136.0518764,1.139733912);(137.059701,1.180457301);(147.0440518,1.196537529);(148.0518764,0.8432380604);(149.059701,3.752450811);(150.0675256,1.293147612);(151.0753502,0.9389058417);(177.0546151,3.491657224);(216.0086887,1.329639946);(217.0165133,1.130229784);(219.0651784,1.797405294);(227.0008641,1.310155131);(228.0086887,0.793463241);(229.0165133,4.01274781);(230.0243379,1.216800165);(231.0321625,0.8834672622);(257.0114274,2.465328808);(271.0270766,0.7268746332);(299.0219907,1.70761739);(365.1019542,0.9679795013);(366.1097788,0.6574128676);(367.1176034,2.689581267);(368.125428,2.520491869);(405.0638524,0.8005568292);(418.071677,0.9355410159);(430.071677,0.6803199681);(431.0795016,1.737442939);(433.0587665,2.045567304);(447.0744157,0.6924696478);(448.0822403,0.7241336276)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(80.96463989,0.9470462298);(98.97520458,0.5445958849);(125.0602545,0.5090798922);(137.0602545,3.70059536);(149.0602545,1.40367602);(151.0759046,0.4237703212);(173.0602545,0.4394000115);(175.0395191,1.298447857);(177.0551691,6.241290154);(191.0708192,1.241319571);(205.0170694,0.5082682864);(219.0657338,0.8006461518);(229.0170694,1.335809135);(245.0813839,1.097169868);(253.0170694,0.4449105987);(257.011984,5.921114403);(259.0276341,0.4228822529);(271.0276341,1.159735876);(295.0276341,0.5036389877);(299.0225487,0.7560762176);(313.0381988,1.649529374);(325.0381988,1.076841138);(349.1075986,1.103082249);(351.1232487,2.098435943);(369.1338134,0.6169725285);(413.0694989,2.495213776);(417.0644135,1.96320899);(419.0800636,1.111905148);(431.0800636,19.67775492);(433.0593281,0.5086836352);(449.0906283,37.99889922)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(80.96463989,2.942166967);(137.0602545,3.598579591);(145.0289544,1.534226669);(147.0446045,1.58628635);(149.0602545,5.334587811);(151.0759046,1.153930231);(161.0602545,1.360284948);(173.0602545,0.9159541439);(175.0395191,3.054342294);(177.0551691,24.64876721);(179.0708192,1.025096876);(191.0708192,2.128882449);(217.0500838,0.922249022);(219.0657338,2.299680894);(229.0170694,1.748057035);(241.0170694,1.36544513);(243.0657338,0.9481407822);(245.0813839,1.455883206);(257.011984,8.338531946);(281.011984,0.9725515375);(337.1075986,1.287664118);(339.1232487,1.907654274);(351.1232487,3.395855052);(353.1025133,0.9260602735);(367.1181633,1.371539787);(369.1338134,6.252137478);(413.0694989,3.35426929);(417.0644135,1.316739925);(419.0800636,1.133611152);(431.0800636,7.762842622);(449.0906283,3.957980941)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01838972,1.91209358);(51.0234751,3.116608035);(69.03403978,1.222052147);(77.03912516,4.290536281);(79.01838972,1.665348865);(80.96463989,1.371237783);(105.0340398,5.921719111);(107.0496898,3.306122903);(119.0496898,2.95928257);(133.0289544,1.20773417);(135.0446045,2.012351558);(137.0602545,5.831362036);(145.0289544,4.750819591);(147.0446045,2.100241984);(149.0602545,9.154252526);(161.023869,1.425250874);(161.0602545,1.854222861);(173.0602545,2.884848953);(175.0395191,4.985908278);(175.0759046,2.49021156);(177.0551691,9.786659512);(191.0708192,1.890775875);(229.0170694,7.840380185);(253.0170694,2.713015174);(255.0327195,1.589603512);(257.011984,4.283146118);(295.0276341,1.927504736);(413.0694989,1.336546697);(417.0644135,1.681354408);(431.0800636,1.272373983);(433.0593281,1.216434133)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(80.96463989,0.8767504414);(82.98028996,0.7268596929);(96.95955451,1.102668162);(133.0289544,0.3769200021);(147.0446045,0.3752888666);(149.0602545,3.753262799);(175.0395191,1.598692471);(177.0551691,1.132630198);(189.0551691,0.5805341447);(191.0708192,3.230669482);(212.9857693,0.3238076221);(217.0500838,1.911397415);(219.0657338,2.101717693);(227.0014193,0.2899422118);(229.0170694,3.330940303);(253.0170694,0.2459854298);(254.9963339,1.456502548);(257.011984,1.025036931);(269.011984,0.4129137862);(271.0276341,2.90091561);(297.0068986,1.700603983);(299.0225487,2.007474185);(349.1075986,0.5083769893);(351.0868632,0.3665157204);(363.0868632,0.3959230399);(367.1181633,3.659153337);(415.0487634,0.6104762356);(417.0644135,0.5263930077);(429.0644135,6.439437953);(431.0436781,1.108187148);(447.0749782,54.92402259)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(80.96463989,1.293387358);(96.95955451,1.970790612);(133.0289544,1.954854574);(147.0446045,1.534748036);(149.0602545,5.143085991);(161.023869,1.038795561);(175.0395191,6.180965396);(177.0551691,1.712120126);(189.0551691,2.193600822);(191.0708192,4.116547059);(212.9857693,1.410224823);(217.0500838,3.940004723);(219.0657338,1.302888055);(229.0170694,2.659721281);(254.9963339,3.34336959);(257.011984,1.034897508);(271.0276341,2.410205983);(293.0813839,1.05683458);(297.0068986,1.889081946);(325.1075986,1.462574118);(335.0919486,1.883732662);(349.1075986,1.555503223);(351.0868632,10.4463069);(363.0868632,2.197863808);(365.1025133,2.379677811);(367.1181633,16.08489569);(401.0331134,1.133607919);(415.0487634,1.528770913);(429.0644135,2.395980249);(431.0436781,3.675694118);(447.0749782,9.069268562)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,1.055840848);(64.96972527,1.817418919);(80.96463989,13.02072544);(82.98028996,2.039769349);(96.95955451,2.364897305);(133.0289544,1.673407052);(135.0446045,1.524325735);(147.0446045,2.279992653);(149.0602545,3.035458759);(175.0395191,4.642823825);(189.0551691,6.339973868);(191.0708192,5.399915024);(203.0344337,1.112306932);(212.9857693,1.076130131);(217.0500838,2.869434203);(231.0657338,2.253908875);(254.9963339,2.389927231);(295.097034,1.533511994);(321.0762985,1.21464245);(323.0919486,1.108554409);(325.1075986,1.342588414);(335.0919486,3.815670828);(337.1075986,2.260447136);(349.1075986,1.278150007);(351.0868632,19.40237092);(367.1181633,3.588819031);(401.0331134,4.114690947);(415.0487634,1.932709398);(417.0644135,1.135089469);(429.0644135,1.205703396);(431.0436781,1.170795454)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(145.02841,8.01);(147.04406,7.51);(147.04406,7.51);(147.04406,7.51);(149.05971,10.41);(149.05971,10.41);(149.05971,10.41);(149.05971,10.41);(149.05971,10.41);(149.05971,10.41);(149.05971,10.41);(177.05462,67.86);(177.05462,67.86);(177.05462,67.86);(177.05462,67.86);(177.05462,67.86);(177.05462,67.86);(177.05462,67.86);(177.05462,67.86);(177.05462,67.86);(257.01144,10.37);(257.01144,10.37);(337.10705,7.45);(367.11761,11.66);(367.11761,11.66);(367.11761,11.66);(367.11761,11.66);(367.11761,11.66);(367.11761,11.66);(417.06386,9.01);(417.06386,9.01);(417.06386,9.01);(431.07951,29.22);(431.07951,29.22);(431.07951,29.22);(431.07951,29.22);(431.07951,29.22);(431.07951,29.22);(449.09008,100.0);(449.09008,100.0);(449.09008,100.0);(449.09008,100.0);(449.09008,100.0);(449.09008,100.0);(449.09008,100.0);(449.09008,100.0);(449.09008,100.0);(449.09008,100.0);(449.09008,100.0);(449.09008,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(135.04406,11.66);(135.04406,11.66);(135.04406,11.66);(137.05971,10.39);(137.05971,10.39);(145.02841,34.22);(147.04406,40.26);(147.04406,40.26);(147.04406,40.26);(149.05971,18.42);(149.05971,18.42);(149.05971,18.42);(149.05971,18.42);(149.05971,18.42);(149.05971,18.42);(149.05971,18.42);(159.04406,20.29);(159.04406,20.29);(159.04406,20.29);(161.05971,14.14);(161.05971,14.14);(161.05971,14.14);(175.03897,11.76);(175.03897,11.76);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(189.05462,7.36);(189.05462,7.36);(191.07027,14.13);(191.07027,14.13);(213.05462,10.64);(213.05462,10.64);(213.05462,10.64);(219.06519,18.94);(233.08084,12.86);(233.08084,12.86);(245.08084,7.18);(257.01144,16.32);(257.01144,16.32);(297.04274,15.85);(297.04274,15.85);(321.11214,7.86);(321.11214,7.86);(335.0914,48.86);(337.10705,96.85);(339.1227,10.82);(339.1227,10.82);(351.1227,21.16);(351.1227,21.16);(351.1227,21.16);(351.1227,21.16);(351.1227,21.16);(351.1227,21.16);(351.1227,21.16);(351.1227,21.16);(367.11761,32.87);(367.11761,32.87);(367.11761,32.87);(367.11761,32.87);(367.11761,32.87);(367.11761,32.87);(369.13326,11.14);(369.13326,11.14);(369.13326,11.14);(377.06895,9.67);(399.0533,13.77);(399.0533,13.77);(399.0533,13.77);(417.06386,7.24);(417.06386,7.24);(417.06386,7.24);(421.09517,7.44);(421.09517,7.44);(431.07951,21.75);(431.07951,21.75);(431.07951,21.75);(431.07951,21.75);(431.07951,21.75);(431.07951,21.75);(449.09008,19.86);(449.09008,19.86);(449.09008,19.86);(449.09008,19.86);(449.09008,19.86);(449.09008,19.86);(449.09008,19.86);(449.09008,19.86);(449.09008,19.86);(449.09008,19.86);(449.09008,19.86);(449.09008,19.86)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(79.05423,6.29);(82.97974,36.48);(103.00596,6.46);(117.03349,17.64);(119.04914,12.93);(119.04914,12.93);(119.04914,12.93);(121.06479,6.76);(121.06479,6.76);(121.06479,6.76);(121.06479,6.76);(131.04914,13.03);(133.06479,61.9);(135.04406,10.79);(135.04406,10.79);(135.04406,10.79);(137.05971,23.07);(137.05971,23.07);(145.02841,8.57);(147.04406,21.44);(147.04406,21.44);(147.04406,21.44);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(151.07536,9.15);(151.07536,9.15);(151.07536,9.15);(159.04406,30.23);(159.04406,30.23);(159.04406,30.23);(161.05971,35.28);(161.05971,35.28);(161.05971,35.28);(173.05971,29.27);(173.05971,29.27);(175.03897,16.1);(175.03897,16.1);(175.07536,47.45);(175.07536,47.45);(177.05462,36.63);(177.05462,36.63);(177.05462,36.63);(177.05462,36.63);(177.05462,36.63);(177.05462,36.63);(177.05462,36.63);(177.05462,36.63);(177.05462,36.63);(177.09101,15.38);(193.08592,6.18);(193.08592,6.18);(193.08592,6.18);(201.05462,23.83);(201.05462,23.83);(203.07027,24.46);(213.05462,7.94);(213.05462,7.94);(213.05462,7.94);(257.01144,11.17);(257.01144,11.17);(319.09649,8.82);(319.09649,8.82);(331.09649,19.87);(331.09649,19.87);(333.11214,8.5);(333.11214,8.5);(377.06895,20.17)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(133.0295,26.71);(147.04515,5.73);(147.04515,5.73);(147.04515,5.73);(147.04515,5.73);(149.0608,45.46);(149.0608,45.46);(149.0608,45.46);(149.0608,45.46);(149.0608,45.46);(149.0608,45.46);(149.0608,45.46);(175.04007,11.21);(175.04007,11.21);(175.04007,11.21);(175.04007,11.21);(191.07137,35.18);(191.07137,35.18);(191.07137,35.18);(191.07137,35.18);(217.05063,13.95);(217.05063,13.95);(229.01762,33.61);(229.01762,33.61);(229.01762,33.61);(229.01762,33.61);(229.01762,33.61);(229.01762,33.61);(271.02818,11.98);(271.02818,11.98);(271.02818,11.98);(295.02818,8.5);(295.02818,8.5);(297.00745,10.05);(429.06496,9.34);(429.06496,9.34);(429.06496,9.34);(429.06496,9.34);(429.06496,9.34);(429.06496,9.34);(429.06496,9.34);(447.07553,100.0);(447.07553,100.0);(447.07553,100.0);(447.07553,100.0);(447.07553,100.0);(447.07553,100.0);(447.07553,100.0);(447.07553,100.0);(447.07553,100.0);(447.07553,100.0);(447.07553,100.0);(447.07553,100.0);(447.07553,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(80.96519,3.47);(96.9601,100.0);(121.0295,10.12);(131.01385,5.03);(131.01385,5.03);(133.0295,51.99);(135.04515,11.81);(135.04515,11.81);(135.04515,11.81);(135.04515,11.81);(147.04515,6.62);(147.04515,6.62);(147.04515,6.62);(147.04515,6.62);(149.0608,11.19);(149.0608,11.19);(149.0608,11.19);(149.0608,11.19);(149.0608,11.19);(149.0608,11.19);(149.0608,11.19);(161.02442,6.08);(175.04007,9.56);(175.04007,9.56);(175.04007,9.56);(175.04007,9.56);(184.9914,8.15);(196.9914,10.67);(203.03498,4.02);(212.98632,5.46);(212.98632,5.46);(229.01762,33.18);(229.01762,33.18);(229.01762,33.18);(229.01762,33.18);(229.01762,33.18);(229.01762,33.18);(254.99688,3.51);(295.02818,3.44);(295.02818,3.44);(311.0231,5.65);(311.0231,5.65);(345.00745,6.76);(361.03875,3.29);(361.03875,3.29);(371.0231,3.72);(371.0231,3.72);(375.0544,5.38);(375.0544,5.38);(375.0544,5.38);(375.0544,5.38);(385.03875,14.22);(403.04931,8.84);(403.04931,8.84);(403.04931,8.84);(403.04931,8.84);(403.04931,8.84);(413.03366,8.94);(413.03366,8.94);(427.04931,3.45);(427.04931,3.45);(429.06496,10.79);(429.06496,10.79);(429.06496,10.79);(429.06496,10.79);(429.06496,10.79);(429.06496,10.79);(429.06496,10.79);(431.04423,4.61);(431.04423,4.61);(431.04423,4.61);(431.04423,4.61);(431.04423,4.61);(445.05988,3.43);(445.05988,3.43);(447.07553,5.78);(447.07553,5.78);(447.07553,5.78);(447.07553,5.78);(447.07553,5.78);(447.07553,5.78);(447.07553,5.78);(447.07553,5.78);(447.07553,5.78);(447.07553,5.78);(447.07553,5.78);(447.07553,5.78);(447.07553,5.78)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,1.39);(55.01894,2.87);(55.01894,2.87);(80.96519,4.22);(96.9601,100.0);(105.03459,2.89);(105.03459,2.89);(105.03459,2.89);(107.05024,1.77);(119.05024,4.83);(119.05024,4.83);(119.05024,4.83);(131.01385,2.43);(131.01385,2.43);(133.0295,14.47);(135.04515,6.0);(135.04515,6.0);(135.04515,6.0);(135.04515,6.0);(145.0295,1.92);(145.0295,1.92);(147.04515,1.35);(147.04515,1.35);(147.04515,1.35);(147.04515,1.35);(149.0608,2.67);(149.0608,2.67);(149.0608,2.67);(149.0608,2.67);(149.0608,2.67);(149.0608,2.67);(149.0608,2.67);(159.00877,2.02);(161.02442,2.61);(175.04007,1.74);(175.04007,1.74);(175.04007,1.74);(175.04007,1.74);(184.9914,1.47);(212.98632,1.41);(212.98632,1.41);(229.01762,3.26);(229.01762,3.26);(229.01762,3.26);(229.01762,3.26);(229.01762,3.26);(229.01762,3.26);(271.09758,1.38);(349.03875,7.16);(361.03875,2.27);(361.03875,2.27);(363.0544,3.44);(375.0544,1.55);(375.0544,1.55);(375.0544,1.55);(375.0544,1.55);(391.04931,1.67);(391.04931,1.67);(391.04931,1.67);(403.04931,1.47);(403.04931,1.47);(403.04931,1.47);(403.04931,1.47);(403.04931,1.47);(429.06496,1.87);(429.06496,1.87);(429.06496,1.87);(429.06496,1.87);(429.06496,1.87);(429.06496,1.87);(429.06496,1.87);(431.04423,1.99);(431.04423,1.99);(431.04423,1.99);(431.04423,1.99);(431.04423,1.99)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

	Food Phytochemical	Food Source	Food Source Group
	Curcumin	Curry powder	Herbs and Spices	Publications	Show
	Curcumin	Turmeric	Herbs and Spices		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
	Curcumin		Curcumin sulfate	human	plasma	host metabolism	1h-3h	<20 nmol/L	Not Available	C₂₁H₂₀O₉S	448.082803398	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Curcumin sulfate