Metabolite 3-O-methyl-alpha-methyldopa

Name
3-O-methyl-alpha-methyldopa
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 211.2145
Monoisotopic: 211.084457909
Chemical Formula
C10H13NO4
InChI Key
PFDUUKDQEHURQC-ZETCQYMHSA-N
InChI
InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1
IUPAC Name
(2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
SMILES
COC1=C(O)C=CC(C[C@H](N)C(O)=O)=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-014u-3900000000-77ff6cac3b58ca81edf2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0292-0920000000-a773ab26adc74814f16e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0390000000-7d2611b9edea9503fdc7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9500000000-cd325d430eb9b5872d48
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1900000000-4781c9735c73318e9bba
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-8900000000-66ee55dee6d5d7b80133
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udl-9400000000-435bfb192f007c39e9cf
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-156.1007241
predicted
DarkChem Lite v0.1.0
[M-H]-154.0427241
predicted
DarkChem Lite v0.1.0
[M-H]-156.1007241
predicted
DarkChem Lite v0.1.0
[M-H]-154.0427241
predicted
DarkChem Lite v0.1.0
[M-H]-150.35226
predicted
DeepCCS 1.0 (2019)
[M-H]-150.35226
predicted
DeepCCS 1.0 (2019)
[M+H]+154.5907241
predicted
DarkChem Lite v0.1.0
[M+H]+153.2754241
predicted
DarkChem Lite v0.1.0
[M+H]+154.5907241
predicted
DarkChem Lite v0.1.0
[M+H]+153.2754241
predicted
DarkChem Lite v0.1.0
[M+H]+152.7103
predicted
DeepCCS 1.0 (2019)
[M+H]+152.7103
predicted
DeepCCS 1.0 (2019)
[M+Na]+153.9944241
predicted
DarkChem Lite v0.1.0
[M+Na]+152.6843241
predicted
DarkChem Lite v0.1.0
[M+Na]+153.9944241
predicted
DarkChem Lite v0.1.0
[M+Na]+152.6843241
predicted
DarkChem Lite v0.1.0
[M+Na]+158.80356
predicted
DeepCCS 1.0 (2019)
[M+Na]+158.80356
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060747
ChemSpider
8948
ChEBI
133668
ChEMBL
CHEMBL1314652
ZINC
ZINC000000085742
PDBe Ligand
3YM
Predicted Properties
PropertyValueSource
Water Solubility2.96 mg/mLALOGPS
logP-2.1ALOGPS
logP-1.6Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)1.75Chemaxon
pKa (Strongest Basic)9.33Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area92.78 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity53.56 m3·mol-1Chemaxon
Polarizability20.97 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon