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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0019000000-803d8854f55ab7c30bca
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05r0-6069000000-9b08108d47cbd2a2c605
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002r-0094000000-cb6e9f9bb48801cf464d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-401aebf2ef6c6ffb897a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052o-0091000000-33240a7cc76bd8475412
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fbc-6093000000-1e247474dfbf61eb2a40
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-177.59923
predicted
DeepCCS 1.0 (2019)
[M+H]+179.9948
predicted
DeepCCS 1.0 (2019)
[M+Na]+186.83183
predicted
DeepCCS 1.0 (2019)
KEGG Compound
C11781
ChemSpider
4575434
BindingDB
224020
ChEBI
2168
ChEMBL
CHEMBL592009
ZINC
ZINC000004102204
Wikipedia
6-Monoacetylmorphine
Predicted Properties
PropertyValueSource
Water Solubility1.14 mg/mLALOGPS
logP1.9ALOGPS
logP1.31Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)10.19Chemaxon
pKa (Strongest Basic)9.08Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area59 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity89.27 m3·mol-1Chemaxon
Polarizability33.55 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon