PhytoHub: Showing entry for γ-glutamyl cysteine

γ-glutamyl cysteine

Identification

PhytoHub ID

PHUB001850

Name

γ-glutamyl cysteine

Systematic Name

Not Available

Synonyms

gamma-Glu-Cys
L-gamma-glutamyl-L-cysteine

CAS Number

636-58-8

Average Mass

250.27

Monoisotopic Mass

250.062342733

Chemical Formula

C₈H₁₄N₂O₅S

IUPAC Name

(2S)-2-amino-4-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}butanoic acid

InChI Key

RITKHVBHSGLULN-WHFBIAKZSA-N

InChI Identifier

InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1

SMILES

N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.62e+00 g/l
LogS (ALOGPS): -1.98
LogP (ALOGPS): -2.53
Hydrogen Acceptors: 6
Hydrogen Donors: 5
Rotatable Bond Count: 7
Polar Surface Area: 129.71999999999997
Refractivity: 56.311400000000006
Polarizability: 23.06730230278145
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): 9.239048816239574
pKa (strongest acidic): 1.9096914223488342
Number of Rings: 0
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 17515
HMDB: HMDB0001049
FooDB (Compounds): FDB003603

Taxonomy as Food Phytochemical

Family: Miscellaneous phytochemicals
Class: Not Available
Sub-class: Not Available

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(74.0229,0.09009009);(84.0455,1.0);(85.0449,0.08408408);(120.0135,0.08208208);(122.029,0.11111111);(130.0507,0.23623624);(151.986,0.11311311);(186.0245,0.11011011);(188.0435,0.05105105);(241.0334,0.12212212);(251.0701,0.05205205)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(86.02573,0.04542205);(112.9857,0.03645461);(120.0105,0.02898174);(127.0838,0.05932809);(128.0388,0.3150952);(132.9232,0.02202872);(153.0718,0.03573981);(171.0796,0.20098772);(215.0652,0.02098902);(231.0417,0.01981935);(248.9773,1.0);(249.0645,0.08220157)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(68.9962,0.04285022);(74.02409,0.0369365);(84.04301,0.03771207);(86.02573,0.0585555);(112.9857,0.05118759);(128.0349,0.28259816);(153.0675,0.04391663);(171.0796,0.09869123);(248.9773,1.0)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(68.9962,0.11101574);(128.0349,0.51158798);(248.9773,1.0)
LC-MS/MS	LC-ESI-QTOF	Negative	high	View Spectrum	(68.9962,1.0);(79.95546,0.36067708);(248.9773,0.77473958)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(74.023,0.09);(84.046,1.0);(85.045,0.084);(120.014,0.082);(122.029,0.111);(130.051,0.236);(151.986,0.113);(186.024,0.11);(188.044,0.051);(241.033,0.122);(251.07,0.052)
LC-MS/MS	ESI- LC-Q-TOF/MS	Positive	low	View Spectrum	(74.0229,0.09);(84.0455,0.999);(85.0449,0.083);(120.0135,0.081);(122.029,0.111);(130.0507,0.236);(151.986,0.112);(186.0245,0.11);(188.0435,0.05);(241.0334,0.122);(251.0701,0.051)

Food Sources

	Name	Group
	Garlic	Vegetables, Onion-family	Publications	Show

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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Showing entry for γ-glutamyl cysteine