Np mrd loader

Showing NP-Card for 2-Guanidinoethanesulfinic acid (NP0138370)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-05-31 17:56:44 UTC
Updated at2022-05-31 17:56:45 UTC
NP-MRD IDNP0138370
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Guanidinoethanesulfinic acid
DescriptionHypotaurocyamine belongs to the class of organic compounds known as sulfinic acids. Sulfinic acids are compounds containing a sulfinic acid functional group, with the general structure RS(=O)OH (R = organyl, not H). 2-Guanidinoethanesulfinic acid was first documented in 2005 (PMID: 16325813). Based on a literature review very few articles have been published on hypotaurocyamine (PMID: 23978736).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0138370 (2-Guanidinoethanesulfinic acid)


  Mrv1652305312219562D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
Download

3D MOL for NP0138370 (2-Guanidinoethanesulfinic acid)

     RDKit          3D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -3.4196   -1.1409   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -0.2088   -0.1109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    0.0365    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735    1.3473    0.5485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921   -1.0100    0.0986 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   -1.0553   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -0.0331   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -0.1299    0.7073 S   0  0  0  0  0  4  0  0  0  0  0  0
    1.3415   -0.3206    1.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    1.0315    0.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    1.6750    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976    2.1232    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -1.7615    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757   -0.9632   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -2.0742   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214    0.9806   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -0.2733   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997    1.7765    0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  2  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8 10  1  1
  8  9  2  0
  4 11  1  0
  4 12  1  0
  2  1  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
 10 18  1  0
M  END
Download

3D SDF for NP0138370 (2-Guanidinoethanesulfinic acid)


  Mrv1652305312219562D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0138370

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6)

> <INCHI_KEY>
KYRKWKDNGQIWHP-UHFFFAOYSA-N

> <FORMULA>
C3H9N3O2S

> <MOLECULAR_WEIGHT>
151.18

> <EXACT_MASS>
151.041547716

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.06334164283847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-carbamimidamidoethane-1-sulfinic acid

> <JCHEM_LOGP>
-1.5967788920104733

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8286779194242326

> <JCHEM_PKA_STRONGEST_BASIC>
12.37748458665958

> <JCHEM_POLAR_SURFACE_AREA>
99.20000000000002

> <JCHEM_REFRACTIVITY>
43.8768

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hypotaurocyamine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0138370 (2-Guanidinoethanesulfinic acid)

Download
PDB for NP0138370 (2-Guanidinoethanesulfinic acid)
HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  N   UNK     0       3.286   3.437   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       4.620   1.127   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       5.954   3.437   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       9.955   2.667   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

Download
3D PDB for NP0138370 (2-Guanidinoethanesulfinic acid)
Download
SMILES for NP0138370 (2-Guanidinoethanesulfinic acid)
NC(=N)NCCS(O)=O
Download
INCHI for NP0138370 (2-Guanidinoethanesulfinic acid)
InChI=1S/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6)
Download
View in JSmol
Synonyms
ValueSource
2-Guanidinoethanesulfinic acidChEBI
2-GuanidinoethanesulfinateGenerator
2-GuanidinoethanesulphinateGenerator
2-Guanidinoethanesulphinic acidGenerator
Chemical FormulaC3H9N3O2S
Average Mass151.1800 Da
Monoisotopic Mass151.04155 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number1119-54-6
SMILES
NC(=N)NCCS(O)=O
InChI Identifier
InChI=1S/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6)
InChI KeyKYRKWKDNGQIWHP-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfinic acids. Sulfinic acids are compounds containing a sulfinic acid functional group, with the general structure RS(=O)OH (R = organyl, not H).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassSulfinic acids and derivatives  
Sub ClassSulfinic acids  
Direct ParentSulfinic acids  
Alternative Parents
Substituents
  • Sulfinic acid
    • 

  • Alkanesulfinic acid
    • 

  • Alkanesulfinic acid or derivatives
    • 

  • Guanidine
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Carboximidamide
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organonitrogen compound
    • 

  • 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9237706  
KEGG Compound IDC02419  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11062553  
PDB IDNot Available
ChEBI ID16209  
Good Scents IDNot Available
References
General References
  1. Palmer A, Begres BN, Van Houten JM, Snider MJ, Fraga D: Characterization of a putative oomycete taurocyamine kinase: Implications for the evolution of the phosphagen kinase family. Comp Biochem Physiol B Biochem Mol Biol. 2013 Nov-Dec;166(3-4):173-81. doi: 10.1016/j.cbpb.2013.08.003. Epub 2013 Aug 23. [PubMed:23978736  ] 
  2. Uda K, Iwai A, Suzuki T: Hypotaurocyamine kinase evolved from a gene for arginine kinase. FEBS Lett. 2005 Dec 19;579(30):6756-62. doi: 10.1016/j.febslet.2005.11.006. Epub  2005 Nov 28. [PubMed:16325813  ]