Basic information
- CAS
119995-15-2- Standard SMILES
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@H]3[C@H]1C5- InChIKey
VVZYRFDANRQOGU-WGVGMDPXSA-N- Molecular formula
- C27H34N4O9S
- Average molar mass
- 590.6 g/mol
- Monoisotopic mass
- 590.20464985
Overview
metabolite of morphine from guinea pig bile; structure given in first source
Names & identifiers
- Preferred name
- (glutathion-S-yl)dihydromorphinone
- IUPAC
- (2S)-5-[[(2R)-3-[[(4R,4aR,5R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
- English name
- (glutathion-S-yl)dihydromorphinone
- Molecular formula
- C27H34N4O9S
- Molecular weight
- 590.65
Names & synonyms
(Glutathion-S-yl)dihydromorphinoneSG-Dhmo119995-15-2DTXSID20152636RefChem:70089DTXCID3075127(2S)-5-[[(2R)-3-[[(4R,4aR,5R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acidGlycine, N-(S-((5alpha,8beta)-4,5-epoxy-3-hydroxy-17-methyl-6-oxomorphinan-8-yl)-N-L-gamma-glutamyl-L-cysteinyl)-L-gamma-Glutamyl-S-(3-hydroxy-17-methyl-6-oxo-5alpha-4,5-epoxymorphinan-8alpha-yl)-L-cysteinylglycineGlycine, N-[S-[(5α,8β)-4,5-epoxy-3-hydroxy-17-methyl-6-oxomorphinan-8-yl]-N-L-γ-glutamyl-L-cysteinyl]-
Database identifiers
- CAS
119995-15-2- PubChem CID
- 5488019
- DTXSID
DTXSID20152636
Properties
Computed structural properties
- XLogP
- -5.1
- Topological polar surface area
- 234 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 11
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,090
Physicochemical properties
- Boiling point
- 994.455 · 994.455±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.553 · 1.553±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.214 · 2.214±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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