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Showing NP-Card for Homocysteinesulfinic acid (NP0087510)

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Record Information
Version2.0
Created at2022-05-11 16:51:42 UTC
Updated at2022-05-11 16:51:42 UTC
NP-MRD IDNP0087510
Secondary Accession NumbersNone
Natural Product Identification
Common NameHomocysteinesulfinic acid
DescriptionHomocysteinesulfinic acid, also known as homocysteinesulphinate or 2-amino-4-sulfino-butanoate, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Homocysteinesulfinic acid is a very strong basic compound (based on its pKa). Homocysteinesulfinic acid, is involved in many metabolic pathways including trans-sulfuration in cysteine synthesis, re-methylation in methionine synthesis,.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0087510 (Homocysteinesulfinic acid)


  Mrv0541 02231220392D          

 10  9  0  0  0  0            999 V2000
   16.6094   -6.2343    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.7529   -4.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8950   -6.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0384   -2.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3240   -6.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6094   -3.7593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3240   -4.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3240   -4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6094   -5.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0384   -3.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 10  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for NP0087510 (Homocysteinesulfinic acid)

     RDKit          3D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -0.8482   -1.4669    0.2833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -0.0331    0.4253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1156    0.5253   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427   -0.0351   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    0.3390    0.2618 S   0  0  0  0  0  4  0  0  0  0  0  0
    1.9238    0.1858    1.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -0.2922   -0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201    0.5659    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558    1.7835    0.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -0.2950    0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -1.7684   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -1.9717    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    0.2238    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460    1.6405   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480    0.2974   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -1.1327   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205    0.4318   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -0.8349   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042   -0.5131    1.5807 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
  5  7  1  6
  5  6  2  0
  2  8  1  0
  8 10  1  0
  8  9  2  0
  1 11  1  0
  1 12  1  0
  2 13  1  1
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  7 18  1  0
 10 19  1  0
M  END
Download

3D SDF for NP0087510 (Homocysteinesulfinic acid)


  Mrv0541 02231220392D          

 10  9  0  0  0  0            999 V2000
   16.6094   -6.2343    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.7529   -4.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8950   -6.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0384   -2.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3240   -6.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6094   -3.7593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3240   -4.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3240   -4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6094   -5.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0384   -3.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 10  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087510

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CCS(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO4S/c5-3(4(6)7)1-2-10(8)9/h3H,1-2,5H2,(H,6,7)(H,8,9)

> <INCHI_KEY>
PDNJLMZEGXHSCU-UHFFFAOYSA-N

> <FORMULA>
C4H9NO4S

> <MOLECULAR_WEIGHT>
167.184

> <EXACT_MASS>
167.025228471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.931570078146942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-sulfinobutanoic acid

> <ALOGPS_LOGP>
-2.12

> <JCHEM_LOGP>
-3.0413214820359755

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.5735798751054357

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.2735212586611979

> <JCHEM_PKA_STRONGEST_BASIC>
9.536213751519778

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
34.271100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homocysteine sulfinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0087510 (Homocysteinesulfinic acid)

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PDB for NP0087510 (Homocysteinesulfinic acid)
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      31.004 -11.637   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      35.005  -7.787   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      29.671 -12.407   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      33.672  -5.477   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      32.338 -12.407   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      31.004  -7.017   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      32.338  -9.327   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.338  -7.787   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.004 -10.097   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.672  -7.017   0.000  0.00  0.00           C+0
CONECT    1    3    5    9                                                  
CONECT    2   10                                                            
CONECT    3    1                                                            
CONECT    4   10                                                            
CONECT    5    1                                                            
CONECT    6    8                                                            
CONECT    7    8    9                                                       
CONECT    8    6    7   10                                                  
CONECT    9    1    7                                                       
CONECT   10    2    4    8                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0087510 (Homocysteinesulfinic acid)
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SMILES for NP0087510 (Homocysteinesulfinic acid)
NC(CCS(O)=O)C(O)=O
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INCHI for NP0087510 (Homocysteinesulfinic acid)
InChI=1S/C4H9NO4S/c5-3(4(6)7)1-2-10(8)9/h3H,1-2,5H2,(H,6,7)(H,8,9)
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View in JSmol
Synonyms
ValueSource
HomocysteinesulfinateGenerator
HomocysteinesulphinateGenerator
Homocysteinesulphinic acidGenerator
2-Amino-4-sulfino-butanoateHMDB
2-Amino-4-sulfino-butanoic acidHMDB
2-Amino-4-sulfino-butyric acidHMDB
2-Amino-4-sulfinobutyric acidHMDB
Homocysteinesulfinic acid, (L)-isomerHMDB
Homocysteine sulfinic acidHMDB
Homocysteinesulfinic acid, (D)-isomerHMDB
2-Amino-4-sulfinobutanoateHMDB
2-Amino-4-sulphinobutanoateHMDB
2-Amino-4-sulphinobutanoic acidHMDB
Homocysteinesulfinic acidMeSH
Chemical FormulaC4H9NO4S
Average Mass167.1840 Da
Monoisotopic Mass167.02523 Da
IUPAC Name2-amino-4-sulfinobutanoic acid
Traditional Namehomocysteine sulfinic acid
CAS Registry NumberNot Available
SMILES
NC(CCS(O)=O)C(O)=O
InChI Identifier
InChI=1S/C4H9NO4S/c5-3(4(6)7)1-2-10(8)9/h3H,1-2,5H2,(H,6,7)(H,8,9)
InChI KeyPDNJLMZEGXHSCU-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 alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAlpha amino acids  
Alternative Parents
Substituents
  • Alpha-amino acid
    • 

  • Thia fatty acid
    • 

  • Fatty acyl
    • 

  • Fatty acid
    • 

  • Sulfinic acid
    • 

  • Sulfinic acid derivative
    • 

  • Amino acid
    • 

  • Alkanesulfinic acid or derivatives
    • 

  • Alkanesulfinic acid
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Primary amine
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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-2.1ALOGPS
logP-3ChemAxon
logS-0.75ALOGPS
pKa (Strongest Acidic)-0.27ChemAxon
pKa (Strongest Basic)9.54ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.62 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.27 m³·mol⁻¹ChemAxon
Polarizability14.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0006462  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023922  
KNApSAcK IDNot Available
Chemspider ID142032  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound161712  
PDB IDNot Available
ChEBI ID137439  
Good Scents IDNot Available
References
General ReferencesNot Available