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Showing NP-Card for (5s)-2-carboxy-5-methylthiomorpholin-1-ium-1-olate (NP0200577)

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Record Information
Version2.0
Created at2022-09-04 19:27:15 UTC
Updated at2022-09-04 19:27:16 UTC
NP-MRD IDNP0200577
Secondary Accession NumbersNone
Natural Product Identification
Common Name(5s)-2-carboxy-5-methylthiomorpholin-1-ium-1-olate
DescriptionQ1147419 belongs to the class of organic compounds known as thiomorpholine carboxylic acids and derivatives. These are heterocyclic compounds containing a thiomorpholine ring substituted by one or more carboxylic acid groups (or derivative thereof). Thiomorpholine a six-membered aliphatic ring containing one nitrogen atom and one sulfur atom at positions 1 and 4 respectively, and four carbon atoms. (5s)-2-carboxy-5-methylthiomorpholin-1-ium-1-olate is found in Allium cepa and Allium sativum. Based on a literature review very few articles have been published on Q1147419.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0200577 ((5s)-2-carboxy-5-methylthiomorpholin-1-ium-1-olate)


  Mrv1652309042221272D          

 11 11  0  0  1  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
M  CHG  2   4   1   5  -1
M  END
Download

3D MOL for NP0200577 ((5s)-2-carboxy-5-methylthiomorpholin-1-ium-1-olate)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.8644    0.6107   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    0.2131    0.0208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2254   -1.2925   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164   -1.5870   -0.0444 S   0  0  0  0  0  3  0  0  0  0  0  0
    1.1330   -2.1885   -1.4603 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.2817   -0.0357    0.4193 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7459   -0.1197    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420    0.0929    1.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -0.4376   -0.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    1.1006   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692    0.8580   -0.9342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258    0.9879   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442    1.4203    0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956   -0.2918    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435    0.4815    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935   -1.6609   -1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -1.7441    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574    0.1603    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053   -0.1954   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881    2.0191    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    1.3401   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    0.2688   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6 10  1  0
 10 11  1  0
  6  7  1  0
  7  9  1  0
  7  8  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  1
  3 16  1  0
  3 17  1  0
  6 18  1  1
 10 20  1  0
 10 21  1  0
 11 22  1  0
  9 19  1  0
M  CHG  2   4   1   5  -1
M  END
Download

3D SDF for NP0200577 ((5s)-2-carboxy-5-methylthiomorpholin-1-ium-1-olate)


  Mrv1652309042221272D          

 11 11  0  0  1  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
M  CHG  2   4   1   5  -1
M  END
> <DATABASE_ID>
NP0200577

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[S+]([O-])C(CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3S/c1-4-3-11(10)5(2-7-4)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-,5?,11?/m0/s1

> <INCHI_KEY>
BJXNDKXAOJNGDY-GMNDVQPSSA-N

> <FORMULA>
C6H11NO3S

> <MOLECULAR_WEIGHT>
177.22

> <EXACT_MASS>
177.045964392

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.858209869150645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-2-carboxy-5-methylthiomorpholin-1-ium-1-olate

> <JCHEM_LOGP>
-3.6967817781771366

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.4388187846886

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8684366523405984

> <JCHEM_PKA_STRONGEST_BASIC>
7.717950452689988

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
41.7287

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-2-carboxy-5-methylthiomorpholin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0200577 ((5s)-2-carboxy-5-methylthiomorpholin-1-ium-1-olate)

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PDB for NP0200577 ((5s)-2-carboxy-5-methylthiomorpholin-1-ium-1-olate)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       2.667  -0.000   0.000  0.00  0.00           S+1
HETATM    5  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O-1
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10    2                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0200577 ((5s)-2-carboxy-5-methylthiomorpholin-1-ium-1-olate)
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SMILES for NP0200577 ((5s)-2-carboxy-5-methylthiomorpholin-1-ium-1-olate)
C[C@H]1C[S+]([O-])C(CN1)C(O)=O
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INCHI for NP0200577 ((5s)-2-carboxy-5-methylthiomorpholin-1-ium-1-olate)
InChI=1S/C6H11NO3S/c1-4-3-11(10)5(2-7-4)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-,5?,11?/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H11NO3S
Average Mass177.2200 Da
Monoisotopic Mass177.04596 Da
IUPAC Name(5S)-2-carboxy-5-methylthiomorpholin-1-ium-1-olate
Traditional Name(5S)-2-carboxy-5-methylthiomorpholin-1-ium-1-olate
CAS Registry NumberNot Available
SMILES
C[C@H]1C[S+]([O-])C(CN1)C(O)=O
InChI Identifier
InChI=1S/C6H11NO3S/c1-4-3-11(10)5(2-7-4)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-,5?,11?/m0/s1
InChI KeyBJXNDKXAOJNGDY-GMNDVQPSSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaLOTUS Database
Allium sativumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiomorpholine carboxylic acids and derivatives. These are heterocyclic compounds containing a thiomorpholine ring substituted by one or more carboxylic acid groups (or derivative thereof). Thiomorpholine a six-membered aliphatic ring containing one nitrogen atom and one sulfur atom at positions 1 and 4 respectively, and four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassThiazinanes  
Sub ClassThiomorpholines  
Direct ParentThiomorpholine carboxylic acids and derivatives  
Alternative Parents
Substituents
  • Thiomorpholine-2-carboxylic acid
    • 

  • Amino acid or derivatives
    • 

  • Sulfoxide
    • 

  • Amino acid
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Secondary aliphatic amine
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Secondary amine
    • 

  • Sulfinyl compound
    • 

  • Azacycle
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Amine
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.7ChemAxon
pKa (Strongest Acidic)2.87ChemAxon
pKa (Strongest Basic)7.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.73 m³·mol⁻¹ChemAxon
Polarizability16.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID167735  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound193294  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]