Metabolite 6-Monoacetylmorphine
- Name
- 6-Monoacetylmorphine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- M5E47P1ZCH
- CAS number
- Not Available
- Weight
- Average: 327.3743
Monoisotopic: 327.147058165 - Chemical Formula
- C19H21NO4
- InChI Key
- JJGYGPZNTOPXGV-SSTWWWIQSA-N
- InChI
- InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
- IUPAC Name
- (1S,5R,13R,14S,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-yl acetate
- SMILES
- [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O
- Reactions
- Diamorphine 6-Monoacetylmorphine
- 6-Monoacetylmorphine morphine
- Opium 6-Monoacetylmorphine
- 6-Monoacetylmorphine morphine
- morphine Morphine glucuronide and morphine-3-glucuronide
- Morphine glucuronide morphine-3,6-diglucuronide
- morphine-3-glucuronide morphine-3,6-diglucuronide
- morphine Morphine glucuronide and morphine-3-glucuronide
- 6-Monoacetylmorphine morphine
- Diamorphine 6-Monoacetylmorphine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 177.59923 predictedDeepCCS 1.0 (2019) [M+H]+ 179.9948 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.83183 predictedDeepCCS 1.0 (2019) - External Links
- KEGG Compound
- C11781
- ChemSpider
- 4575434
- BindingDB
- 224020
- ChEBI
- 2168
- ChEMBL
- CHEMBL592009
- ZINC
- ZINC000004102204
- Wikipedia
- 6-Monoacetylmorphine
- Predicted Properties
Property Value Source Water Solubility 1.14 mg/mL ALOGPS logP 1.9 ALOGPS logP 1.31 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 10.19 Chemaxon pKa (Strongest Basic) 9.08 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 59 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 89.27 m3·mol-1 Chemaxon Polarizability 33.55 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon