Metabolite 3-O-methyl-alpha-methyldopa sulfate

Name
3-O-methyl-alpha-methyldopa sulfate
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
72572-96-4
Weight
Average: 305.3
Monoisotopic: 305.056923001
Chemical Formula
C11H15NO7S
InChI Key
NKCGFFAMYYALPZ-NSHDSACASA-N
InChI
InChI=1S/C11H15NO7S/c1-11(12,10(13)14)6-7-3-4-8(18-2)9(5-7)19-20(15,16)17/h3-5H,6,12H2,1-2H3,(H,13,14)(H,15,16,17)/t11-/m0/s1
IUPAC Name
(2S)-2-amino-3-[4-methoxy-3-(sulfooxy)phenyl]-2-methylpropanoic acid
SMILES
COC1=CC=C(C[C@](C)(N)C(O)=O)C=C1OS(O)(=O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0096000000-29ffae13668678e1cfff
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w4l-0194000000-d399521e288063076450
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-0090000000-f4a97cd10dbc916bf9fb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-ec8ea19d0b434a02b335
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-0900000000-7dbf2ad1f0229c354bae
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0hgp-5970000000-871380185f2596d114c7
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-165.89308
predicted
DeepCCS 1.0 (2019)
[M+H]+168.25108
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.34422
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0142153
Predicted Properties
PropertyValueSource
Water Solubility1.02 mg/mLALOGPS
logP-1.7ALOGPS
logP-0.46Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)-2Chemaxon
pKa (Strongest Basic)9.69Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area136.15 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity68.27 m3·mol-1Chemaxon
Polarizability27.86 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon