Metabolite alpha-noroxycodol

Name
alpha-noroxycodol
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 303.3529
Monoisotopic: 303.147058165
Chemical Formula
C17H21NO4
InChI Key
KFWOOLJUSYSBAD-NZQXGWJPSA-N
InChI
InChI=1S/C17H21NO4/c1-21-11-3-2-9-8-12-17(20)5-4-10(19)15-16(17,6-7-18-12)13(9)14(11)22-15/h2-3,10,12,15,18-20H,4-8H2,1H3/t10-,12+,15-,16-,17+/m0/s1
IUPAC Name
(1S,5R,13R,14S,17S)-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-14,17-diol
SMILES
[H][C@@]12CC3=C4C(O[C@H]5[C@@H](O)CC[C@]1(O)[C@@]45CCN2)=C(OC)C=C3
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004u-9070000000-01a2dbf4ac8e3009a53b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0019000000-cc4ab81a673ee149c93e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-ce78e34b1d2b60743ffa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0094000000-6c77151b99c25ca14344
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0019000000-556dadc4491c26d29633
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f75-0092000000-67271decc70c4bfa48f8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0098000000-b6ac5466ff7f4c6a23ad
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-175.4297035
predicted
DarkChem Lite v0.1.0
[M-H]-183.91197
predicted
DeepCCS 1.0 (2019)
[M+H]+175.4487035
predicted
DarkChem Lite v0.1.0
[M+H]+186.30615
predicted
DeepCCS 1.0 (2019)
[M+Na]+175.1389035
predicted
DarkChem Lite v0.1.0
[M+Na]+192.38594
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061074
ChemSpider
30778622
ChEBI
174901
Predicted Properties
PropertyValueSource
Water Solubility12.3 mg/mLALOGPS
logP0.52ALOGPS
logP0.24Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)13.48Chemaxon
pKa (Strongest Basic)9.59Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area70.95 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity79.64 m3·mol-1Chemaxon
Polarizability31.41 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon