Metabolite N-(2-carboxymethyl)-morpholine

Name
N-(2-carboxymethyl)-morpholine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 145.1564
Monoisotopic: 145.073893223
Chemical Formula
C6H11NO3
InChI Key
VIWZVFVJPXTXPA-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO3/c8-6(9)5-7-1-3-10-4-2-7/h1-5H2,(H,8,9)
IUPAC Name
2-(morpholin-4-yl)acetic acid
SMILES
OC(=O)CN1CCOCC1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0f6x-9300000000-f93563d3d3c0b79c6596
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-34f81946ecfa2c9451f4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-15424d8fda5846ef45cd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6t-9500000000-0088144d2b27bfac4591
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-4900000000-c7495d18fbf6abe97809
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-a86e9d9706d4f3fee490
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-41dd0fa9fd09545e8c4b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-129.170787
predicted
DarkChem Lite v0.1.0
[M-H]-129.144587
predicted
DarkChem Lite v0.1.0
[M-H]-128.378
predicted
DeepCCS 1.0 (2019)
[M+H]+129.995387
predicted
DarkChem Lite v0.1.0
[M+H]+129.977187
predicted
DarkChem Lite v0.1.0
[M+H]+131.59424
predicted
DeepCCS 1.0 (2019)
[M+Na]+129.358587
predicted
DarkChem Lite v0.1.0
[M+Na]+129.396287
predicted
DarkChem Lite v0.1.0
[M+Na]+140.3442
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061156
ChemSpider
388152
ChEBI
173605
ChEMBL
CHEMBL4650660
ZINC
ZINC000001853454
PDBe Ligand
00E
Predicted Properties
PropertyValueSource
Water Solubility1040.0 mg/mLALOGPS
logP-1.8ALOGPS
logP-1.2Chemaxon
logS0.85ALOGPS
pKa (Strongest Acidic)2.81Chemaxon
pKa (Strongest Basic)4.79Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area49.77 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity35.15 m3·mol-1Chemaxon
Polarizability14.17 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon