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Showing NP-Card for Taurocyamine (NP0087070)

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Record Information
Version2.0
Created at2022-05-11 16:39:08 UTC
Updated at2022-05-11 16:39:08 UTC
NP-MRD IDNP0087070
Secondary Accession NumbersNone
Natural Product Identification
Common NameTaurocyamine
DescriptionTaurocyamine 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). The N-amidino derivative of taurine. Taurocyamine is a very strong basic compound (based on its pKa). Taurocyamine was first documented in 1984 (PMID: 6520173). Taurocyamine exists in all living organisms, ranging from bacteria to humans (PMID: 10516995).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0087070 (Taurocyamine)


  Mrv0541 02231219462D          

 10  9  0  0  0  0            999 V2000
   17.3552  -15.5970    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.6407  -16.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9427  -14.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7677  -16.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0698  -12.7095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4987  -12.7095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7842  -13.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0698  -15.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0698  -14.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7842  -13.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for NP0087070 (Taurocyamine)

     RDKit          3D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.3807   -0.7968    0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476    0.2490   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935    1.4193   -0.4588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131    0.1312   -0.4318 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -1.0672   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   -1.0002   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    0.4248    0.2586 S   0  0  2  0  0  6  0  0  0  0  0  0
    3.8420    0.5436   -0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139    0.2756    1.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700    1.8139   -0.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -1.2687    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074   -1.0421    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323    1.3178   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057    2.3097    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442   -1.9337   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -1.2336    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -0.8623   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246   -1.8703   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    2.5898    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7 10  1  6
  7  8  2  0
  7  9  2  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
 10 19  1  0
M  END
Download

3D SDF for NP0087070 (Taurocyamine)


  Mrv0541 02231219462D          

 10  9  0  0  0  0            999 V2000
   17.3552  -15.5970    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.6407  -16.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9427  -14.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7677  -16.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0698  -12.7095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4987  -12.7095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7842  -13.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0698  -15.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0698  -14.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7842  -13.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087070

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(N)=NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)

> <INCHI_KEY>
JKLRIMRKZBSSED-UHFFFAOYSA-N

> <FORMULA>
C3H9N3O3S

> <MOLECULAR_WEIGHT>
167.187

> <EXACT_MASS>
167.036461859

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
14.964769025053343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(diaminomethylidene)amino]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-2.31

> <JCHEM_LOGP>
-2.3847301697798278

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2187804644980842

> <JCHEM_PKA_STRONGEST_BASIC>
11.766340779660142

> <JCHEM_POLAR_SURFACE_AREA>
118.77

> <JCHEM_REFRACTIVITY>
35.0269

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(diaminomethylidene)amino]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0087070 (Taurocyamine)

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PDB for NP0087070 (Taurocyamine)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      32.396 -29.114   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      31.063 -29.884   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      31.626 -27.781   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      33.166 -30.448   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      33.730 -23.724   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      36.398 -23.724   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      35.064 -26.034   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      33.730 -28.344   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.730 -26.804   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.064 -24.494   0.000  0.00  0.00           C+0
CONECT    1    2    3    4    8                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5   10                                                            
CONECT    6   10                                                            
CONECT    7    9   10                                                       
CONECT    8    1    9                                                       
CONECT    9    7    8                                                       
CONECT   10    5    6    7                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0087070 (Taurocyamine)
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SMILES for NP0087070 (Taurocyamine)
NC(N)=NCCS(O)(=O)=O
Download
INCHI for NP0087070 (Taurocyamine)
InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)
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View in JSmol
Synonyms
ValueSource
2-{[amino(imino)methyl]amino}ethanesulfonic acidChEBI
Guanidinoethane sulfonic acidChEBI
N-(Aminoiminomethyl) taurineChEBI
2-{[amino(imino)methyl]amino}ethanesulfonateGenerator
2-{[amino(imino)methyl]amino}ethanesulphonateGenerator
2-{[amino(imino)methyl]amino}ethanesulphonic acidGenerator
Guanidinoethane sulfonateGenerator
Guanidinoethane sulphonateGenerator
Guanidinoethane sulphonic acidGenerator
2-{Carbamimidamido}ethanesulfonateHMDB
2-{Carbamimidamido}ethanesulfonic acidHMDB
GuanidinoethanesulfonateHMDB
Guanidinoethanesulfonic acidHMDB
Guanidinoethyl sulfonateHMDB
Guanodinoethane sulfonateHMDB
Chemical FormulaC3H9N3O3S
Average Mass167.1870 Da
Monoisotopic Mass167.03646 Da
IUPAC Name2-[(diaminomethylidene)amino]ethane-1-sulfonic acid
Traditional Name2-[(diaminomethylidene)amino]ethanesulfonic acid
CAS Registry NumberNot Available
SMILES
NC(N)=NCCS(O)(=O)=O
InChI Identifier
InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)
InChI KeyJKLRIMRKZBSSED-UHFFFAOYSA-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
    • 

  • Guanidine
    • 

  • Carboximidamide
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organonitrogen compound
    • 

  • Imine
    • 

  • 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-2.3ALOGPS
logP-2.4ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)-1.2ChemAxon
pKa (Strongest Basic)11.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area118.77 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.03 m³·mol⁻¹ChemAxon
Polarizability14.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0003584  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023202  
KNApSAcK IDNot Available
Chemspider ID61635  
KEGG Compound IDC01959  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6962  
PubChem Compound68340  
PDB IDNot Available
ChEBI ID17228  
Good Scents IDNot Available
References
General References
  1. Kai M, Miyazaki T, Ohkura Y: High-performance liquid chromatographic measurement of guanidino compounds of clinical importance in human urine and serum by pre-column fluorescence derivatization using benzoin. J Chromatogr. 1984 Nov 28;311(2):257-66. doi: 10.1016/s0378-4347(00)84719-2. [PubMed:6520173  ] 
  2. Tanaka A, Takahashi Y, Mizokuchi M, Shimada N, Koide H: Plasma, urinary, and erythrocyte concentrations of guanidino compounds in patients with chronic renal failure. Ren Fail. 1999 Sep;21(5):499-514. doi: 10.3109/08860229909045190. [PubMed:10516995  ]