3-(N-morpholino)propanesulfonate (PAMDB120079)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120079
Identification
Name: 3-(N-morpholino)propanesulfonate
Description:31 July 2007
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 3-(N-morpholino)propanesulfonic acid
  • MOPS
  • morpholinopropane sulfonic acid
Chemical Formula: C7H14NO4S
Average Molecular Weight: 208.252
Monoisotopic Molecular Weight: 209.07217
InChI Key: DVLFYONBTKHTER-UHFFFAOYSA-M
InChI:InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/p-1
CAS number: Not Available
IUPAC Name:3-morpholin-4-ylpropane-1-sulfonate
Traditional IUPAC Name: Not Available
SMILES:C1(N(CCCS(=O)([O-])=O)CCOC1)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Oxazinanes
Sub ClassMorpholines
Direct Parent Morpholines
Alternative Parents
Substituents
  • Morpholine
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Alkanesulfonic acid
  • Tertiary amine
  • Tertiary aliphatic amine
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular Framework Aliphatic heteromonocyclic compounds
External Descriptors
  • MOPS (CHEBI:39075)
Physical Properties
State: Not Available
Charge:-1
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight209.26 g/molPubChem
XLogP3-AA-3.1 PubChem
Hydrogen Bond Donor Count1 PubChem
Hydrogen Bond Acceptor Count5 PubChem
Rotatable Bond Count4 PubChem
Exact Mass209.072 g/molPubChem
Monoisotopic Mass209.072 g/molPubChem
Topological Polar Surface Area75.2 A^2PubChem
Heavy Atom Count13 PubChem
Formal Charge0 PubChem
Complexity227 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
NIST Number231736 PubChem
Total Peaks96 PubChem
m/z Top Peak100 PubChem
m/z 2nd Highest42 PubChem
m/z 3rd Highest56 PubChem
NIST Number1118792 PubChem
Collision Energy0 PubChem
Precursor m/z210.0795 PubChem
Total Peaks29 PubChem
m/z Top Peak88.2 PubChem
m/z 2nd Highest123.1 PubChem
m/z 3rd Highest166.1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
3-(N-morpholino)propanesulfonate + FMNH(2) + Oxygen → 3-(N-morpholino)propanal + Sulfite + Water + FMN + Hydrogen ion
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CHEBI39075
    DRUGBANKDB03434
    CHEMSPIDER63972
    PUBCHEM70807
    CAS1132-61-2