Metabolite 2'-Hydroxynicotine

Name
2'-Hydroxynicotine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 178.235
Monoisotopic: 178.110613079
Chemical Formula
C10H14N2O
InChI Key
BOQRPPFUUSHFGW-SNVBAGLBSA-N
InChI
InChI=1S/C10H14N2O/c1-12-7-3-5-10(12,13)9-4-2-6-11-8-9/h2,4,6,8,13H,3,5,7H2,1H3/t10-/m1/s1
IUPAC Name
(2R)-1-methyl-2-(pyridin-3-yl)pyrrolidin-2-ol
SMILES
[H]C1=NC([H])=C(C([H])=C1[H])[C@@]1(O)N(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-caff7d8d9d8fe8e5c75f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-e7542e001d30b81e20f2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-2900000000-589e5b3d05815b8f819d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1900000000-c0dd2ce91ba7b1a84569
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fz9-7900000000-8bb11cab9cf2014c9e1b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pw9-6900000000-fce526e170161a4db0b7
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-135.18272
predicted
DeepCCS 1.0 (2019)
[M+H]+137.57828
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.97646
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0001329
ChemSpider
19951246
ChEMBL
CHEMBL3544720
ZINC
ZINC000003869622
Predicted Properties
PropertyValueSource
Water Solubility125.0 mg/mLALOGPS
logP-0.01ALOGPS
logP0.74Chemaxon
logS-0.15ALOGPS
pKa (Strongest Acidic)12.32Chemaxon
pKa (Strongest Basic)7.11Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area36.36 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity51.23 m3·mol-1Chemaxon
Polarizability19.23 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon