3-(Glutathion-S-Yl)-1,4-Naphthoquinone
[CAS# 114576-98-6]

Identification

• Name: 3-(Glutathion-S-Yl)-1,4-Naphthoquinone
• Synonyms: (4S)-4-Amino-5-[[(1R)-2-(Carboxymethylamino)-1-[(1,4-Dihydroxy-2-Naphthyl)Sulfanylmethyl]-2-Oxo-Ethyl]Amino]-5-Oxo-Pentanoic Acid; (4S)-4-Amino-5-[[(1R)-2-(Carboxymethylamino)-1-[[(1,4-Dihydroxy-2-Naphthyl)Thio]Methyl]-2-Oxoethyl]Amino]-5-Oxopentanoic Acid; (4S)-4-Amino-5-[[(1R)-2-(Carboxymethylamino)-1-[[(1,4-Dihydroxy-2-Naphthyl)Thio]Methyl]-2-Keto-Ethyl]Amino]-5-Keto-Valeric Acid
• Molecular Formula: C₂₀H₂₃N₃O₈S
• Molecular Weight: 465.48
• CAS Registry Number: 114576-98-6
• SMILES: [C@H](NC(=O)[C@@H](N)CCC(=O)O)(CSC1=CC(=C2C(=C1O)C=CC=C2)O)C(=O)NCC(=O)O
• InChI: 1S/C20H23N3O8S/c21-12(5-6-16(25)26)19(30)23-13(20(31)22-8-17(27)28)9-32-15-7-14(24)10-3-1-2-4-11(10)18(15)29/h1-4,7,12-13,24,29H,5-6,8-9,21H2,(H,22,31)(H,23,30)(H,25,26)(H,27,28)/t12-,13-/m0/s1
• InChIKey: YKXMZVCXFUUVNI-STQMWFEESA-N

Properties

• Density: 1.566g/cm³ (Cal.)
• Boiling point: 944.23°C at 760 mmHg (Cal.)
• Flash point: 524.852°C (Cal.)