Metabolite 3-Hydroxyomeprazole

Name
3-Hydroxyomeprazole
Description
Not Available
Structure
Synonyms
Not Available
UNII
550KL7411S
CAS number
Not Available
Weight
Average: 361.415
Monoisotopic: 361.109626801
Chemical Formula
C17H19N3O4S
InChI Key
IGVYIWUGJPECAJ-UHFFFAOYSA-N
InChI
InChI=1S/C17H19N3O4S/c1-10-7-18-15(12(8-21)16(10)24-3)9-25(22)17-19-13-5-4-11(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)
IUPAC Name
(4-methoxy-2-{[(6-methoxy-1H-1,3-benzodiazol-2-yl)sulfinyl]methyl}-5-methylpyridin-3-yl)methanol
SMILES
COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=C(CO)C(OC)=C(C)C=N1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-01b9-0903000000-c4dbf67c7dea8078156e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-02t9-0394000000-24af811b2433220815a4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-0900000000-5c35a11fdc67f0d590d1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dm-0915000000-aa967d829321889aa25e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-a6a4eb1858c8bc8be346
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0910000000-7c61cd40bee888b0eed2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01u0-3900000000-38d24e39ef870f59d492
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-206.4557215
predicted
DarkChem Lite v0.1.0
[M-H]-183.71648
predicted
DeepCCS 1.0 (2019)
[M+H]+208.2625215
predicted
DarkChem Lite v0.1.0
[M+H]+186.07448
predicted
DeepCCS 1.0 (2019)
[M+Na]+206.3928215
predicted
DarkChem Lite v0.1.0
[M+Na]+192.97966
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0014013
ChemSpider
32697733
ChEBI
188115
Predicted Properties
PropertyValueSource
Water Solubility0.807 mg/mLALOGPS
logP1.07ALOGPS
logP1.15Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9.29Chemaxon
pKa (Strongest Basic)3.92Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area97.33 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity95.44 m3·mol-1Chemaxon
Polarizability38.3 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon