PhytoHub: Showing entry for Sulforaphane-glutathione

Sulforaphane-glutathione

Identification

PhytoHub ID

PHUB002866

Name

Sulforaphane-glutathione

Systematic Name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Synonyms

1-isothiocyanato-4-(methylsulfinyl)butane-glutathione

CAS Number

289711-21-3

Average Mass

484.6

Monoisotopic Mass

484.11201278

Chemical Formula

C₁₆H₂₈N₄O₇S₃

IUPAC Name

Not Available

InChI Key

ROARKYNVUQLTDP-QGQIPBJJSA-N

InChI Identifier

InChI=1S/C16H28N4O7S3/c1-30(27)7-3-2-6-18-16(28)29-9-11(14(24)19-8-13(22)23)20-12(21)5-4-10(17)15(25)26/h10-11H,2-9,17H2,1H3,(H,18,28)(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t10-,11-,30?/m0/s1

SMILES

[H]OC(=O)CN([H])C(=O)[C@H](CSC(=S)N([H])CCCCS(C)=O)N([H])C(=O)CC[C@H](N([H])[H])C(=O)O[H]

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

External Links

PubChem: 45040448

Taxonomy as Metabolite

Family: N-containing compound metabolites
Class: Glucosinolate and isothiocyanate metabolites
Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Sulforaphane	N-containing compounds	Isothiocyanates	Not Available	Show Food Phytochemical
Glucoraphanin	N-containing compounds	Glucosinolates	Not Available	Show Food Phytochemical
Glucoraphenin	N-containing compounds	Glucosinolates	Not Available	Show Food Phytochemical

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(30.03382302,0.7315178122);(44.99710422,5.485538973);(56.04947222,0.7867189723);(58.06512142,0.9512302832);(62.98990932,1.192418505);(63.99773392,1.056805382);(74.02365122,0.7476989941);(77.00555852,1.015411954);(86.06003552,0.8804722661);(101.0709333,0.7447278918);(132.0655129,0.6964653121);(178.0354739,0.9956966864);(260.0877,1.274114079);(306.0754192,0.8009485683);(375.1155064,0.8443997003);(379.0740362,1.037463552);(382.0559435,0.7765189867);(382.0923278,2.538775663);(407.1053346,0.7087200412);(409.0794173,0.7992943605);(410.0872419,2.241441599);(411.0950665,0.7657361242);(412.1028911,0.8154152795);(419.1053346,0.6790733567);(420.1131592,0.7325931489);(421.1209838,1.034093245);(438.1059643,1.314846441);(439.1137889,2.32988234);(440.1216135,0.8933869957);(466.1008784,0.7860466703);(467.108703,0.8232028962)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(30.03382302,0.7315178122);(44.99710422,5.485538973);(56.04947222,0.7867189723);(58.06512142,0.9512302832);(62.98990932,1.192418505);(63.99773392,1.056805382);(74.02365122,0.7476989941);(77.00555852,1.015411954);(86.06003552,0.8804722661);(101.0709333,0.7447278918);(132.0655129,0.6964653121);(178.0354739,0.9956966864);(260.0877,1.274114079);(306.0754192,0.8009485683);(375.1155064,0.8443997003);(379.0740362,1.037463552);(382.0559435,0.7765189867);(382.0923278,2.538775663);(407.1053346,0.7087200412);(409.0794173,0.7992943605);(410.0872419,2.241441599);(411.0950665,0.7657361242);(412.1028911,0.8154152795);(419.1053346,0.6790733567);(420.1131592,0.7325931489);(421.1209838,1.034093245);(438.1059643,1.314846441);(439.1137889,2.32988234);(440.1216135,0.8933869957);(466.1008784,0.7860466703);(467.108703,0.8232028962)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(69.99345,7.09);(72.0091,10.84);(74.02475,13.91);(76.0404,13.0);(331.07178,3.62);(346.09007,10.67);(348.10572,3.86);(354.06214,4.75);(359.10308,3.98);(364.08288,3.96);(364.08288,3.96);(364.08288,3.96);(376.10064,4.37);(376.10064,4.37);(410.08836,10.02);(410.08836,10.02);(431.10645,4.74);(431.10645,4.74);(431.10645,4.74);(449.11701,97.59);(465.09417,55.06);(465.09417,55.06);(465.09417,55.06);(465.09417,55.06);(483.10474,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.99854,19.48);(57.97569,31.66);(72.0091,43.12);(74.02475,29.26);(76.95252,63.66);(91.96341,34.91);(110.02475,18.92);(110.02475,18.92);(113.02442,11.99);(128.03532,30.23);(128.03532,30.23);(128.03532,30.23);(130.05097,40.31);(143.04622,23.86);(143.04622,23.86);(145.06187,46.18);(158.01036,14.49);(160.00739,11.44);(176.02093,24.83);(191.99809,24.03);(194.01374,27.25);(210.00865,100.0);(210.00865,100.0);(272.08881,15.34);(288.06597,20.29);(288.06597,20.29);(288.06597,20.29);(306.07653,39.22);(364.08288,38.85);(364.08288,38.85);(364.08288,38.85);(366.09853,13.31);(366.09853,13.31);(366.09853,13.31);(382.09344,28.71);(394.09344,13.39);(394.09344,13.39);(410.08836,22.69);(410.08836,22.69);(439.11491,13.32);(439.11491,13.32);(447.08361,22.54);(447.08361,22.54);(465.09417,44.96);(465.09417,44.96);(465.09417,44.96);(465.09417,44.96);(483.10474,30.88)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,30.88);(41.99854,30.02);(43.01894,45.74);(44.9982,72.26);(52.01927,16.02);(54.03492,21.86);(57.97569,57.41);(74.02475,45.5);(84.04549,31.2);(84.04549,31.2);(91.96341,20.29);(101.07204,15.96);(105.97906,32.86);(114.05605,26.35);(114.05605,26.35);(127.0513,34.5);(127.0513,34.5);(128.03532,37.26);(128.03532,37.26);(128.03532,37.26);(131.99471,22.03);(143.04622,44.41);(143.04622,44.41);(145.06187,100.0);(176.02093,41.9);(207.993,17.9);(207.993,17.9);(210.00865,20.35);(210.00865,20.35);(215.9617,23.44);(224.0243,16.22);(233.06015,16.45);(233.06015,16.45);(251.0352,15.59);(262.03256,16.38);(307.06141,15.88);(309.07706,24.67);(336.08796,28.57);(338.10361,16.35)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(338.06613,10.66);(338.06613,10.66);(339.05015,6.37);(354.06105,16.49);(356.0767,52.26);(408.07161,6.89);(408.07161,6.89);(410.08726,7.35);(410.08726,7.35);(412.10291,12.58);(412.10291,12.58);(439.11381,12.3);(467.10872,9.29);(467.10872,9.29);(467.10872,9.29);(467.10872,9.29);(468.09274,11.28);(485.11929,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(86.06004,47.02);(116.05285,17.83);(116.05285,17.83);(119.05251,35.09);(130.04987,19.78);(177.03284,24.33);(178.03548,16.41);(221.00491,26.33);(223.02056,30.49);(253.04975,40.06);(262.0856,16.83);(281.04467,53.58);(308.09108,17.56);(336.08687,33.22);(338.06613,91.6);(338.06613,91.6);(339.05015,23.03);(354.06105,28.27);(356.0767,100.0);(360.108,21.12);(364.08178,19.74);(364.08178,19.74);(365.0658,17.58);(366.09743,29.39);(366.09743,29.39);(366.09743,29.39);(366.09743,29.39);(382.09235,41.76);(408.07161,26.64);(408.07161,26.64);(410.08726,22.66);(410.08726,22.66);(412.10291,38.92);(412.10291,38.92);(422.08726,23.61);(439.11381,73.17);(467.10872,44.31);(467.10872,44.31);(467.10872,44.31);(467.10872,44.31);(468.09274,18.23);(485.11929,46.51)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(55.05423,3.28);(56.04948,5.73);(57.03349,3.92);(74.02365,3.54);(82.02874,7.18);(84.04439,17.78);(86.06004,100.0);(88.07569,4.91);(102.05495,3.88);(110.02365,7.29);(110.02365,7.29);(114.05495,3.39);(114.05495,3.39);(130.04987,5.51);(132.06552,9.32);(134.06341,3.17);(145.06077,7.34);(146.00927,3.89);(146.00927,3.89);(171.07642,6.68);(177.03284,4.79);(236.0232,12.44);(238.03885,12.48);(249.03621,3.15);(251.0341,4.98);(253.04975,17.37);(264.04711,5.27);(309.07597,4.68);(336.08687,33.31);(338.10252,15.03);(340.11817,3.98);(354.06105,4.15);(366.09743,5.42);(366.09743,5.42);(366.09743,5.42);(366.09743,5.42)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Glucoraphanin	Broccoli	Vegetables, Cabbages	Publications	Show
Sulforaphane	Broccoli sprouts	Vegetables, Cabbages		Show
Glucoraphanin	Broccoli sprouts	Vegetables, Cabbages		Show
Glucoraphanin	Brussel sprouts	Vegetables, Cabbages	Publications	Show
Glucoraphanin	Cabbage, red	Vegetables, Cabbages	Publications	Show
Glucoraphenin	Cabbage, red	Vegetables, Cabbages	Publications	Show
Glucoraphanin	Cauliflower	Vegetables, Cabbages	Publications	Show
Glucoraphenin	Daikon radish	Vegetables, Cabbages		Show
Glucoraphenin	Radish	Vegetables, Root vegetables	Publications	Show
Glucoraphenin	Radish sprouts	Vegetables, Cabbages		Show
Glucoraphanin	Rocket salad	Vegetables, Leaf vegetables	Publications	Show
Glucoraphanin	Swede (Rutabaga)	Vegetables, Root vegetables	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
	Sulforaphane		Sulforaphane-glutathione	human	urine	host metabolism	Not Available	Not Available	Not Available	C₁₆H₂₈N₄O₇S₃	484.11201278	Detailed Intervention Studies
	Glucoraphanin		Sulforaphane-glutathione	human	plasma, urine	Not Available	Not Available	Not Available	Not Available	C₁₆H₂₈N₄O₇S₃	484.11201278	Detailed Intervention Studies

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value
	Glucoraphanin		Sulforaphane-glutathione	Bmi	Effect, continuous	Publications

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Showing entry for Sulforaphane-glutathione