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Showing NP-Card for N-Ornithyl-L-taurine (NP0337593)

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Record Information
Version2.0
Created at2024-09-11 11:31:52 UTC
Updated at2024-09-11 11:31:53 UTC
NP-MRD IDNP0337593
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Ornithyl-L-taurine
DescriptionN-Ornithyl-L-taurine 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). N-Ornithyl-L-taurine was first documented in 2021 (PMID: 33957563). Based on a literature review very few articles have been published on N-Ornithyl-L-taurine (PMID: 37475084).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337593 (N-Ornithyl-L-taurine)


  Mrv2104 05262314042D          

 15 14  0  0  0  0            999 V2000
    1.4367    1.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    1.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    2.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    1.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801   -0.0818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975   -1.6419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367   -2.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    0.5748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367    1.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878   -2.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -0.9846    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
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3D MOL for NP0337593 (N-Ornithyl-L-taurine)

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3D SDF for NP0337593 (N-Ornithyl-L-taurine)

  Mrv2104 05262314042D          

 15 14  0  0  0  0            999 V2000
    1.4367    1.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    1.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    2.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    1.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801   -0.0818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975   -1.6419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367   -2.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    0.5748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367    1.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878   -2.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -0.9846    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337593

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCC(N)C(=O)NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1/C7H17N3O4S/c8-3-1-2-6(9)7(11)10-4-5-15(12,13)14/h6H,1-5,8-9H2,(H,10,11)(H,12,13,14)

> <INCHI_KEY>
JALOHEZOHSEEMS-UHFFFAOYNA-N

> <FORMULA>
C7H17N3O4S

> <MOLECULAR_WEIGHT>
239.29

> <EXACT_MASS>
239.093977213

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.784676731378738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,5-diaminopentanamido)ethane-1-sulfonic acid

> <JCHEM_LOGP>
-3.865914441590338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.07324096589412

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8369843295866221

> <JCHEM_PKA_STRONGEST_BASIC>
9.917977071008547

> <JCHEM_POLAR_SURFACE_AREA>
135.51

> <JCHEM_REFRACTIVITY>
54.6137

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,5-diaminopentanamido)ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337593 (N-Ornithyl-L-taurine)
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PDB for NP0337593 (N-Ornithyl-L-taurine)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  N   UNK     0       2.682   2.146   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.682   3.678   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.302   4.445   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.076   3.678   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.076   2.146   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.456   1.380   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.456  -0.153   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.076  -0.919   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.076  -2.299   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       1.302  -3.065   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0       2.682  -3.984   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       0.995   1.073   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -2.682   2.299   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.537  -4.445   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.221  -1.838   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14   15                                             
CONECT   11   10                                                            
CONECT   12    5                                                            
CONECT   13    6                                                            
CONECT   14   10                                                            
CONECT   15   10                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

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3D PDB for NP0337593 (N-Ornithyl-L-taurine)
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SMILES for NP0337593 (N-Ornithyl-L-taurine)
NCCCC(N)C(=O)NCCS(O)(=O)=O
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INCHI for NP0337593 (N-Ornithyl-L-taurine)
InChI=1/C7H17N3O4S/c8-3-1-2-6(9)7(11)10-4-5-15(12,13)14/h6H,1-5,8-9H2,(H,10,11)(H,12,13,14)
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H17N3O4S
Average Mass239.2900 Da
Monoisotopic Mass239.09398 Da
IUPAC Name2-(2,5-diaminopentanamido)ethane-1-sulfonic acid
Traditional Name2-(2,5-diaminopentanamido)ethanesulfonic acid
CAS Registry NumberNot Available
SMILES
NCCCC(N)C(=O)NCCS(O)(=O)=O
InChI Identifier
InChI=1/C7H17N3O4S/c8-3-1-2-6(9)7(11)10-4-5-15(12,13)14/h6H,1-5,8-9H2,(H,10,11)(H,12,13,14)
InChI KeyJALOHEZOHSEEMS-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as organosulfonic acids. These 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
    • 

  • Carboximidic acid
    • 

  • Carboximidic acid derivative
    • 

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

  • Organic 1,3-dipolar compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Primary amine
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • 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-3.9ChemAxon
pKa (Strongest Acidic)-0.84ChemAxon
pKa (Strongest Basic)9.92ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area135.51 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity54.61 m³·mol⁻¹ChemAxon
Polarizability23.78 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Leng X, Ma YX: [Discovery of biomarkers related to abnormal lipid metabolism in liver and serum and intervention mechanism of ginsenoside Rb_1 in hyperlipidemia rats based on non-targeted metabolomics]. Zhongguo Zhong Yao Za Zhi. 2023 Jul;48(14):3922-3933. doi:  10.19540/j.cnki.cjcmm.20230413.701. [PubMed:37475084  ] 
  2. Zheng Y, Pang X, Zhu X, Meng Z, Chen X, Zhang J, Ding Q, Li Q, Dou G, Ma B: Lycium barbarum mitigates radiation injury via regulation of the immune function, gut microbiota, and related metabolites. Biomed Pharmacother. 2021 Jul;139:111654. doi: 10.1016/j.biopha.2021.111654. Epub  2021 May 3. [PubMed:33957563  ]