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Showing NP-Card for l-methionine (s)-s-oxide (NP0154390)

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Record Information
Version2.0
Created at2022-09-02 11:11:34 UTC
Updated at2022-09-02 11:11:34 UTC
NP-MRD IDNP0154390
Secondary Accession NumbersNone
Natural Product Identification
Common Namel-methionine (s)-s-oxide
Description l-methionine (s)-s-oxide is found in Bombyx mori.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0154390 (l-methionine (s)-s-oxide)


  Mrv1572004051621352D          

 10  9  0  0  1  0            999 V2000
    2.1434   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.2357    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
M  END
Download

3D MOL for NP0154390 (l-methionine (s)-s-oxide)

     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.4850   -0.5564   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    0.6402    0.1243 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.2030    0.3254    1.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624   -0.1144   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    0.8192    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    0.4134   -0.3242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6827    1.4540    0.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -0.8726    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763   -0.9992    1.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417   -2.0315   -0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5380   -0.5330   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737   -0.1633   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079   -1.5566   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -1.1249    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -0.1872   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    1.8091   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274    0.9397    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752    0.4021   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842    2.2956   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383    1.8079    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578   -2.7675   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8 10  1  0
  8  9  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  6
  7 19  1  0
  7 20  1  0
 10 21  1  0
M  END
Download

3D SDF for NP0154390 (l-methionine (s)-s-oxide)


  Mrv1572004051621352D          

 10  9  0  0  1  0            999 V2000
    2.1434   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.2357    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0154390

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[S@](=O)CC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1

> <INCHI_KEY>
QEFRNWWLZKMPFJ-MFXDVPHUSA-N

> <FORMULA>
C5H11NO3S

> <MOLECULAR_WEIGHT>
165.21

> <EXACT_MASS>
165.045964392

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.116903751853886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-azaniumyl-4-[(S)-methanesulfinyl]butanoate

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-4.565261464903051

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7416965923493133

> <JCHEM_PKA_STRONGEST_BASIC>
9.11365628931558

> <JCHEM_POLAR_SURFACE_AREA>
84.84

> <JCHEM_REFRACTIVITY>
61.47260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-methionine (S)-S-oxide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0154390 (l-methionine (s)-s-oxide)

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PDB for NP0154390 (l-methionine (s)-s-oxide)
HEADER    PROTEIN                                 05-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-APR-16         0                                  
HETATM    1  O   UNK     0       4.001  -0.330   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667   0.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.330   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -2.667   0.440   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       0.000   0.440   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -0.330   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   1.980   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       1.334  -1.870   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -2.667   1.980   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    8    3                                                  
CONECT    3    2    9    5                                                  
CONECT    4   10    6    7                                                  
CONECT    5    3    6                                                       
CONECT    6    5    4                                                       
CONECT    7    4                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0154390 (l-methionine (s)-s-oxide)
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SMILES for NP0154390 (l-methionine (s)-s-oxide)
C[S@](=O)CC[C@H](N)C(O)=O
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INCHI for NP0154390 (l-methionine (s)-s-oxide)
InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC5H11NO3S
Average Mass165.2100 Da
Monoisotopic Mass165.04596 Da
IUPAC Name(2S)-2-azaniumyl-4-[(S)-methanesulfinyl]butanoate
Traditional NameL-methionine (S)-S-oxide
CAS Registry NumberNot Available
SMILES
C[S@](=O)CC[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1
InChI KeyQEFRNWWLZKMPFJ-MFXDVPHUSA-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
Bombyx moriLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentL-alpha-amino acids  
Alternative Parents
Substituents
  • L-alpha-amino acid
    • 

  • Thia fatty acid
    • 

  • Fatty acid
    • 

  • Fatty acyl
    • 

  • Sulfoxide
    • 

  • Amino acid
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Sulfinyl compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Primary amine
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Primary aliphatic amine
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-2.4ALOGPS
logP-4.6ChemAxon
logS-0.49ALOGPS
pKa (Strongest Acidic)1.74ChemAxon
pKa (Strongest Basic)9.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area84.84 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity61.47 m³·mol⁻¹ChemAxon
Polarizability16.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB02467  
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC15999  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10909908  
PDB IDNot Available
ChEBI ID49031  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]