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Showing NP-Card for L-Homocysteine sulfonic acid (NP0086919)

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Record Information
Version2.0
Created at2022-05-11 16:34:40 UTC
Updated at2022-05-11 16:34:40 UTC
NP-MRD IDNP0086919
Secondary Accession NumbersNone
Natural Product Identification
Common NameL-Homocysteine sulfonic acid
DescriptionL-Homocysteine sulfonic acid, also known as L-homocysteine sulphonate, belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). L-Homocysteine sulfonic acid is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0086919 (L-Homocysteine sulfonic acid)

Biliverdin IX g.mol
  Mrv0541 02231219262D          

  9  8  0  0  0  0            999 V2000
    0.3572    0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.1510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2615    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2615    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    0.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
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3D MOL for NP0086919 (L-Homocysteine sulfonic acid)

     RDKit          3D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -0.4831   -1.2410    0.8298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898    0.1775    0.6549 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5959    0.3838   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -0.2849   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468    0.3592    1.0180 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421    0.9701    0.2949 S   0  0  2  0  0  6  0  0  0  0  0  0
   -1.6243    2.3977   -0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233    0.9593    1.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489    0.1862   -1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031   -1.4998    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   -1.6067    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309    0.6347    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076   -0.1126   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178    1.4386   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -0.1734   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462   -1.3590   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7779   -0.6292    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0389   -0.6007   -0.6757 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  0
  2  6  1  0
  6  9  1  6
  6  7  2  0
  6  8  2  0
  1 10  1  0
  1 11  1  0
  2 12  1  1
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  9 18  1  0
M  END
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3D SDF for NP0086919 (L-Homocysteine sulfonic acid)

Biliverdin IX g.mol
  Mrv0541 02231219262D          

  9  8  0  0  0  0            999 V2000
    0.3572    0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.1510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2615    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2615    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    0.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086919

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H9NO3S2/c4-3(1-2-8)9(5,6)7/h3,8H,1-2,4H2,(H,5,6,7)/t3-/m1/s1

> <INCHI_KEY>
MHHDKRFQNZZMOE-GSVOUGTGSA-N

> <FORMULA>
C3H9NO3S2

> <MOLECULAR_WEIGHT>
171.238

> <EXACT_MASS>
171.002384539

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.630939125947052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-amino-3-sulfanylpropane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-1.3817551912654893

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.183731975937906

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.1591758470420244

> <JCHEM_PKA_STRONGEST_BASIC>
7.656666848690733

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
36.4564

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-homocysteine sulfonate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0086919 (L-Homocysteine sulfonic acid)

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PDB for NP0086919 (L-Homocysteine sulfonic acid)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Biliverdin IX g.mol                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       0.667   1.822   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.667   0.282   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.667  -0.488   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.001   0.282   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      -3.334  -0.488   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       2.001  -0.488   0.000  0.00  0.00           S+0
HETATM    7  O   UNK     0       2.771   0.846   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.231  -1.822   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.334  -1.258   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    7    8    9    2                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0086919 (L-Homocysteine sulfonic acid)
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SMILES for NP0086919 (L-Homocysteine sulfonic acid)
N[C@@H](CCS)S(O)(=O)=O
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INCHI for NP0086919 (L-Homocysteine sulfonic acid)
InChI=1S/C3H9NO3S2/c4-3(1-2-8)9(5,6)7/h3,8H,1-2,4H2,(H,5,6,7)/t3-/m1/s1
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View in JSmol
Synonyms
ValueSource
L-Homocysteine sulfonateGenerator
L-Homocysteine sulphonateGenerator
L-Homocysteine sulphonic acidGenerator
(S)-3-Amino-3-carboxy-1-propanesulfonate L-homocysteine (ester)HMDB
(1R)-1-Amino-3-sulfanylpropane-1-sulfonateHMDB
(1R)-1-Amino-3-sulphanylpropane-1-sulphonateHMDB
(1R)-1-Amino-3-sulphanylpropane-1-sulphonic acidHMDB
Chemical FormulaC3H9NO3S2
Average Mass171.2380 Da
Monoisotopic Mass171.00238 Da
IUPAC Name(1R)-1-amino-3-sulfanylpropane-1-sulfonic acid
Traditional NameL-homocysteine sulfonate
CAS Registry NumberNot Available
SMILES
N[C@@H](CCS)S(O)(=O)=O
InChI Identifier
InChI=1S/C3H9NO3S2/c4-3(1-2-8)9(5,6)7/h3,8H,1-2,4H2,(H,5,6,7)/t3-/m1/s1
InChI KeyMHHDKRFQNZZMOE-GSVOUGTGSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic sulfonic acids and derivatives  
Sub ClassOrganosulfonic acids and derivatives  
Direct ParentOrganosulfonic acids  
Alternative Parents
Substituents
  • Alkanesulfonic acid
    • 

  • Sulfonyl
    • 

  • Organosulfonic acid
    • 

  • Alkylthiol
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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-1.7ALOGPS
logP-1.4ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)-3.2ChemAxon
pKa (Strongest Basic)7.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.46 m³·mol⁻¹ChemAxon
Polarizability15.63 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0002238  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022924  
KNApSAcK IDNot Available
Chemspider ID13628321  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6566  
PubChem Compound21252279  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References