2-Methyl-3-glutathionyl-1,4-naphthoquinone
Basic information
- CAS
88467-65-6- Standard SMILES
Cc1c(SC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)O)c(O)c2ccccc2c1O- InChIKey
CWPZEKLLKJXUHQ-KBPBESRZSA-N- Molecular formula
- C21H25N3O8S
- Average molar mass
- 479.5 g/mol
- Monoisotopic mass
- 479.13623594
Names & identifiers
- Preferred name
- 2-Methyl-3-glutathionyl-1,4-naphthoquinone
- IUPAC
- (4S)-4-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1,4-dihydroxy-3-methylnaphthalen-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Names & synonyms
M-Gssg-NQ2-Methyl-3-glutathionyl-1,4-naphthoquinoneGlycine, N-(S-(1,4-dihydroxy-3-methyl-2-naphthalenyl)-N-L-gamma-glutamyl-L-cysteinyl)-RefChem:8808388467-65-6DTXSID001008170(4S)-4-Amino-5-({(2R)-1-[(carboxymethyl)imino]-3-[(1,4-dihydroxy-3-methylnaphthalen-2-yl)sulfanyl]-1-hydroxypropan-2-yl}imino)-5-hydroxypentanoic acid4-Amino-5-({1-[(carboxymethyl)imino]-3-[(1,4-dihydroxy-3-methylnaphthalen-2-yl)sulfanyl]-1-hydroxypropan-2-yl}imino)-5-hydroxypentanoic acid
Database identifiers
- CAS
88467-65-6- PubChem CID
- 174684
- DTXSID
DTXSID001008170
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 225 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 11
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 724
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Compound notes
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