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Showing NP-Card for 2-amino-3-hydroxypropane-1-sulfonic acid (NP0229600)

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Record Information
Version2.0
Created at2022-09-06 09:44:21 UTC
Updated at2022-09-06 09:44:21 UTC
NP-MRD IDNP0229600
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-amino-3-hydroxypropane-1-sulfonic acid
DescriptionSCHEMBL3875794 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). 2-amino-3-hydroxypropane-1-sulfonic acid is found in Vertebrata lanosa. SCHEMBL3875794 is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0229600 (2-amino-3-hydroxypropane-1-sulfonic acid)


  Mrv1533004171505442D          

  9  8  0  0  0  0            999 V2000
   -0.6039   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  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
M  END
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3D MOL for NP0229600 (2-amino-3-hydroxypropane-1-sulfonic acid)

     RDKit          3D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.5987   -1.4200   -0.5018 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -0.2272    0.3014 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2747    0.8882   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685    0.4598   -0.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    0.1396    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054    0.4384   -0.2922 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.6108    1.6406   -1.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012    0.6698    0.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -0.9307   -1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349   -2.2837    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637   -1.3431   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -0.4430    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    1.7626    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    1.1190   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    0.5592   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    1.0088    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -0.7091    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384   -1.3294   -1.1156 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
  2  5  1  0
  5  6  1  0
  6  9  1  0
  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
  5 16  1  0
  5 17  1  0
  9 18  1  0
M  END
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3D SDF for NP0229600 (2-amino-3-hydroxypropane-1-sulfonic acid)


  Mrv1533004171505442D          

  9  8  0  0  0  0            999 V2000
   -0.6039   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  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
M  END
> <DATABASE_ID>
NP0229600

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CO)CS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H9NO4S/c4-3(1-5)2-9(6,7)8/h3,5H,1-2,4H2,(H,6,7,8)

> <INCHI_KEY>
IISXMZMYCYNVES-UHFFFAOYSA-N

> <FORMULA>
C3H9NO4S

> <MOLECULAR_WEIGHT>
155.17

> <EXACT_MASS>
155.025228948

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.568454977471315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-hydroxypropane-1-sulfonic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-3.245024103767819

> <ALOGPS_LOGS>
0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.107541195056633

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4441252067262846

> <JCHEM_PKA_STRONGEST_BASIC>
9.07678580056797

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
30.567600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-hydroxypropane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0229600 (2-amino-3-hydroxypropane-1-sulfonic acid)

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PDB for NP0229600 (2-amino-3-hydroxypropane-1-sulfonic acid)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  N   UNK     0      -1.127  -1.540   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.127  -4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    7  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8    9                                             
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 NP0229600 (2-amino-3-hydroxypropane-1-sulfonic acid)
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SMILES for NP0229600 (2-amino-3-hydroxypropane-1-sulfonic acid)
NC(CO)CS(O)(=O)=O
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INCHI for NP0229600 (2-amino-3-hydroxypropane-1-sulfonic acid)
InChI=1S/C3H9NO4S/c4-3(1-5)2-9(6,7)8/h3,5H,1-2,4H2,(H,6,7,8)
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Synonyms
ValueSource
2-Amino-3-hydroxypropane-1-sulfonateGenerator
2-Amino-3-hydroxypropane-1-sulphonateGenerator
2-Amino-3-hydroxypropane-1-sulphonic acidGenerator
Chemical FormulaC3H9NO4S
Average Mass155.1700 Da
Monoisotopic Mass155.02523 Da
IUPAC Name2-amino-3-hydroxypropane-1-sulfonic acid
Traditional Name2-amino-3-hydroxypropane-1-sulfonic acid
CAS Registry NumberNot Available
SMILES
NC(CO)CS(O)(=O)=O
InChI Identifier
InChI=1S/C3H9NO4S/c4-3(1-5)2-9(6,7)8/h3,5H,1-2,4H2,(H,6,7,8)
InChI KeyIISXMZMYCYNVES-UHFFFAOYSA-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
Polysiphonia lanosaLOTUS Database
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
  • Organosulfonic acid
    • 

  • Sulfonyl
    • 

  • Alkanesulfonic acid
    • 

  • 1,2-aminoalcohol
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Primary amine
    • 

  • Primary alcohol
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Amine
    • 

  • Alcohol
    • 

  • 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-2.3ALOGPS
logP-3.2ChemAxon
logS0.08ALOGPS
pKa (Strongest Acidic)-1.4ChemAxon
pKa (Strongest Basic)9.08ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.62 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.57 m³·mol⁻¹ChemAxon
Polarizability13.57 ųChemAxon
Number of Rings0ChemAxon
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9812831  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]