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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:15:25 UTC

Update Date

2022-03-07 02:53:44 UTC

HMDB ID

HMDB0033519

Secondary Accession Numbers

HMDB33519

Metabolite Identification

Common Name

N-Ornithyl-L-taurine

Description

N-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). Based on a literature review very few articles have been published on N-Ornithyl-L-taurine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0033519
     RDKit          3D
N-Ornithyl-L-taurine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.5403   -1.1189    1.5060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749    0.0427    0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611   -0.3524    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142    0.8551   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191    0.5660   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301    1.8393   -1.4527 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -0.1037   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -1.2796    0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    0.6181    0.3257 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -0.0249    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -1.2639    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -0.8938   -0.8814 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.5143   -2.1264   -1.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -0.3438   -1.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437    0.2188   -0.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993   -0.8470    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1364   -1.5242    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882    0.5112    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805    0.8052    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -0.8483    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589   -1.0906   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543    1.5314    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849    1.4908   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173   -0.0913   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207    2.6420   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074    1.9424   -2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    1.6005   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -0.2179    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888    0.7014    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -2.0911    0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254   -1.6212    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2119    0.4738    0.3549 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  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 15 32  1  0
M  END


  Mrv0541 02241217572D          

 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>
HMDB0033519

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/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-UHFFFAOYSA-N

> <FORMULA>
C7H17N3O4S

> <MOLECULAR_WEIGHT>
239.293

> <EXACT_MASS>
239.093976737

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.784676727902152

> <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

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-3.865914441590338

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.073240965894122

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8369843295866222

> <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

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033519
     RDKit          3D
N-Ornithyl-L-taurine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.5403   -1.1189    1.5060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749    0.0427    0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611   -0.3524    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142    0.8551   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191    0.5660   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301    1.8393   -1.4527 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -0.1037   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -1.2796    0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    0.6181    0.3257 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -0.0249    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -1.2639    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -0.8938   -0.8814 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.5143   -2.1264   -1.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -0.3438   -1.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437    0.2188   -0.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993   -0.8470    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1364   -1.5242    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882    0.5112    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805    0.8052    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -0.8483    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589   -1.0906   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543    1.5314    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849    1.4908   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173   -0.0913   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207    2.6420   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074    1.9424   -2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    1.6005   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -0.2179    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888    0.7014    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -2.0911    0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254   -1.6212    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2119    0.4738    0.3549 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  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 15 32  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         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

COMPND    HMDB0033519
HETATM    1  N1  UNL     1      -4.540  -1.119   1.506  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.875   0.043   0.950  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.561  -0.352   0.284  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.914   0.855  -0.269  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.619   0.566  -0.974  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.130   1.839  -1.453  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.344  -0.104  -0.083  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.185  -1.280   0.325  1.00  0.00           O  
HETATM    9  N3  UNL     1       1.495   0.618   0.326  1.00  0.00           N  
HETATM   10  C6  UNL     1       2.451  -0.025   1.201  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.061  -1.264   0.626  1.00  0.00           C  
HETATM   12  S1  UNL     1       3.919  -0.894  -0.881  1.00  0.00           S  
HETATM   13  O2  UNL     1       4.514  -2.126  -1.471  1.00  0.00           O  
HETATM   14  O3  UNL     1       2.931  -0.344  -1.880  1.00  0.00           O  
HETATM   15  O4  UNL     1       5.144   0.219  -0.599  1.00  0.00           O  
HETATM   16  H1  UNL     1      -5.199  -0.847   2.262  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.136  -1.524   0.736  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.488   0.511   0.136  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.680   0.805   1.724  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.902  -0.848   1.032  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.759  -1.091  -0.515  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.654   1.531   0.598  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.585   1.491  -0.893  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.817  -0.091  -1.844  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.421   2.642  -0.895  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.107   1.942  -2.463  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.631   1.601  -0.012  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.028  -0.218   2.211  1.00  0.00           H  
HETATM   29  H14 UNL     1       3.289   0.701   1.376  1.00  0.00           H  
HETATM   30  H15 UNL     1       2.362  -2.091   0.471  1.00  0.00           H  
HETATM   31  H16 UNL     1       3.825  -1.621   1.365  1.00  0.00           H  
HETATM   32  H17 UNL     1       5.212   0.474   0.355  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6    7   24
CONECT    6   25   26
CONECT    7    8    8    9
CONECT    9   10   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   32
END

HMDB0033519
     RDKit          3D
N-Ornithyl-L-taurine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.5403   -1.1189    1.5060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749    0.0427    0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611   -0.3524    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142    0.8551   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191    0.5660   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301    1.8393   -1.4527 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -0.1037   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -1.2796    0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    0.6181    0.3257 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -0.0249    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -1.2639    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -0.8938   -0.8814 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.5143   -2.1264   -1.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -0.3438   -1.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437    0.2188   -0.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993   -0.8470    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1364   -1.5242    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882    0.5112    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805    0.8052    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -0.8483    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589   -1.0906   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543    1.5314    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849    1.4908   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173   -0.0913   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207    2.6420   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074    1.9424   -2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    1.6005   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -0.2179    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888    0.7014    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -2.0911    0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254   -1.6212    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2119    0.4738    0.3549 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  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 15 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-N-Ornithyltaurine	HMDB
S-N-Ornithyltaurine	HMDB
2,5-Diamino-N-(2-sulfoethyl)pentanimidate	Generator
2,5-Diamino-N-(2-sulphoethyl)pentanimidate	Generator
2,5-Diamino-N-(2-sulphoethyl)pentanimidic acid	Generator

Chemical Formula

C₇H₁₇N₃O₄S

Average Molecular Weight

239.293

Monoisotopic Molecular Weight

239.093976737

IUPAC Name

2-(2,5-diaminopentanamido)ethane-1-sulfonic acid

Traditional Name

2-(2,5-diaminopentanamido)ethanesulfonic acid

CAS Registry Number

98349-67-8

SMILES

NCCCC(N)C(=O)NCCS(O)(=O)=O

InChI Identifier

InChI=1S/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-UHFFFAOYSA-N

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).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic 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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	11.9 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3.9	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	-0.84	ChemAxon
pKa (Strongest Basic)	9.92	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.51 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	54.61 m³·mol⁻¹	ChemAxon
Polarizability	23.78 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	153.784	31661259
DarkChem	[M-H]-	149.461	31661259
DeepCCS	[M+H]+	155.86	30932474
DeepCCS	[M-H]-	151.936	30932474
DeepCCS	[M-2H]-	189.35	30932474
DeepCCS	[M+Na]+	165.015	30932474
AllCCS	[M+H]+	149.8	32859911
AllCCS	[M+H-H2O]+	146.5	32859911
AllCCS	[M+NH4]+	152.9	32859911
AllCCS	[M+Na]+	153.8	32859911
AllCCS	[M-H]-	148.8	32859911
AllCCS	[M+Na-2H]-	149.7	32859911
AllCCS	[M+HCOO]-	150.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Ornithyl-L-taurine	NCCCC(N)C(=O)NCCS(O)(=O)=O	3197.4	Standard polar	33892256
N-Ornithyl-L-taurine	NCCCC(N)C(=O)NCCS(O)(=O)=O	1968.5	Standard non polar	33892256
N-Ornithyl-L-taurine	NCCCC(N)C(=O)NCCS(O)(=O)=O	2436.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Ornithyl-L-taurine,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCNC(=O)C(N)CCCN	2353.0	Semi standard non polar	33892256
N-Ornithyl-L-taurine,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCNC(=O)C(N)CCCN	2204.8	Standard non polar	33892256
N-Ornithyl-L-taurine,1TMS,isomer #2	C[Si](C)(C)NCCCC(N)C(=O)NCCS(=O)(=O)O	2449.5	Semi standard non polar	33892256
N-Ornithyl-L-taurine,1TMS,isomer #2	C[Si](C)(C)NCCCC(N)C(=O)NCCS(=O)(=O)O	2232.8	Standard non polar	33892256
N-Ornithyl-L-taurine,1TMS,isomer #3	C[Si](C)(C)NC(CCCN)C(=O)NCCS(=O)(=O)O	2346.9	Semi standard non polar	33892256
N-Ornithyl-L-taurine,1TMS,isomer #3	C[Si](C)(C)NC(CCCN)C(=O)NCCS(=O)(=O)O	2216.8	Standard non polar	33892256
N-Ornithyl-L-taurine,1TMS,isomer #4	C[Si](C)(C)N(CCS(=O)(=O)O)C(=O)C(N)CCCN	2298.1	Semi standard non polar	33892256
N-Ornithyl-L-taurine,1TMS,isomer #4	C[Si](C)(C)N(CCS(=O)(=O)O)C(=O)C(N)CCCN	2275.5	Standard non polar	33892256
N-Ornithyl-L-taurine,2TMS,isomer #1	C[Si](C)(C)NC(CCCN)C(=O)NCCS(=O)(=O)O[Si](C)(C)C	2403.5	Semi standard non polar	33892256
N-Ornithyl-L-taurine,2TMS,isomer #1	C[Si](C)(C)NC(CCCN)C(=O)NCCS(=O)(=O)O[Si](C)(C)C	2398.8	Standard non polar	33892256
N-Ornithyl-L-taurine,2TMS,isomer #2	C[Si](C)(C)NCCCC(N)C(=O)NCCS(=O)(=O)O[Si](C)(C)C	2510.2	Semi standard non polar	33892256
N-Ornithyl-L-taurine,2TMS,isomer #2	C[Si](C)(C)NCCCC(N)C(=O)NCCS(=O)(=O)O[Si](C)(C)C	2403.7	Standard non polar	33892256
N-Ornithyl-L-taurine,2TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)CCN(C(=O)C(N)CCCN)[Si](C)(C)C	2334.7	Semi standard non polar	33892256
N-Ornithyl-L-taurine,2TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)CCN(C(=O)C(N)CCCN)[Si](C)(C)C	2441.0	Standard non polar	33892256
N-Ornithyl-L-taurine,2TMS,isomer #4	C[Si](C)(C)NCCCC(N[Si](C)(C)C)C(=O)NCCS(=O)(=O)O	2498.4	Semi standard non polar	33892256
N-Ornithyl-L-taurine,2TMS,isomer #4	C[Si](C)(C)NCCCC(N[Si](C)(C)C)C(=O)NCCS(=O)(=O)O	2429.8	Standard non polar	33892256
N-Ornithyl-L-taurine,2TMS,isomer #5	C[Si](C)(C)N(CCCC(N)C(=O)NCCS(=O)(=O)O)[Si](C)(C)C	2612.6	Semi standard non polar	33892256
N-Ornithyl-L-taurine,2TMS,isomer #5	C[Si](C)(C)N(CCCC(N)C(=O)NCCS(=O)(=O)O)[Si](C)(C)C	2514.2	Standard non polar	33892256
N-Ornithyl-L-taurine,2TMS,isomer #6	C[Si](C)(C)NCCCC(N)C(=O)N(CCS(=O)(=O)O)[Si](C)(C)C	2410.3	Semi standard non polar	33892256
N-Ornithyl-L-taurine,2TMS,isomer #6	C[Si](C)(C)NCCCC(N)C(=O)N(CCS(=O)(=O)O)[Si](C)(C)C	2521.4	Standard non polar	33892256
N-Ornithyl-L-taurine,2TMS,isomer #7	C[Si](C)(C)N(C(CCCN)C(=O)NCCS(=O)(=O)O)[Si](C)(C)C	2463.2	Semi standard non polar	33892256
N-Ornithyl-L-taurine,2TMS,isomer #7	C[Si](C)(C)N(C(CCCN)C(=O)NCCS(=O)(=O)O)[Si](C)(C)C	2499.0	Standard non polar	33892256
N-Ornithyl-L-taurine,2TMS,isomer #8	C[Si](C)(C)NC(CCCN)C(=O)N(CCS(=O)(=O)O)[Si](C)(C)C	2360.2	Semi standard non polar	33892256
N-Ornithyl-L-taurine,2TMS,isomer #8	C[Si](C)(C)NC(CCCN)C(=O)N(CCS(=O)(=O)O)[Si](C)(C)C	2494.0	Standard non polar	33892256
N-Ornithyl-L-taurine,3TMS,isomer #1	C[Si](C)(C)NCCCC(N[Si](C)(C)C)C(=O)NCCS(=O)(=O)O[Si](C)(C)C	2531.9	Semi standard non polar	33892256
N-Ornithyl-L-taurine,3TMS,isomer #1	C[Si](C)(C)NCCCC(N[Si](C)(C)C)C(=O)NCCS(=O)(=O)O[Si](C)(C)C	2585.1	Standard non polar	33892256
N-Ornithyl-L-taurine,3TMS,isomer #10	C[Si](C)(C)N(CCS(=O)(=O)O)C(=O)C(CCCN)N([Si](C)(C)C)[Si](C)(C)C	2505.4	Semi standard non polar	33892256
N-Ornithyl-L-taurine,3TMS,isomer #10	C[Si](C)(C)N(CCS(=O)(=O)O)C(=O)C(CCCN)N([Si](C)(C)C)[Si](C)(C)C	2731.0	Standard non polar	33892256
N-Ornithyl-L-taurine,3TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)CCNC(=O)C(CCCN)N([Si](C)(C)C)[Si](C)(C)C	2495.6	Semi standard non polar	33892256
N-Ornithyl-L-taurine,3TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)CCNC(=O)C(CCCN)N([Si](C)(C)C)[Si](C)(C)C	2654.3	Standard non polar	33892256
N-Ornithyl-L-taurine,3TMS,isomer #3	C[Si](C)(C)NC(CCCN)C(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2407.3	Semi standard non polar	33892256
N-Ornithyl-L-taurine,3TMS,isomer #3	C[Si](C)(C)NC(CCCN)C(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2641.2	Standard non polar	33892256
N-Ornithyl-L-taurine,3TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)CCNC(=O)C(N)CCCN([Si](C)(C)C)[Si](C)(C)C	2651.7	Semi standard non polar	33892256
N-Ornithyl-L-taurine,3TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)CCNC(=O)C(N)CCCN([Si](C)(C)C)[Si](C)(C)C	2668.5	Standard non polar	33892256
N-Ornithyl-L-taurine,3TMS,isomer #5	C[Si](C)(C)NCCCC(N)C(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2444.9	Semi standard non polar	33892256
N-Ornithyl-L-taurine,3TMS,isomer #5	C[Si](C)(C)NCCCC(N)C(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2661.6	Standard non polar	33892256
N-Ornithyl-L-taurine,3TMS,isomer #6	C[Si](C)(C)NC(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)NCCS(=O)(=O)O	2641.3	Semi standard non polar	33892256
N-Ornithyl-L-taurine,3TMS,isomer #6	C[Si](C)(C)NC(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)NCCS(=O)(=O)O	2670.0	Standard non polar	33892256
N-Ornithyl-L-taurine,3TMS,isomer #7	C[Si](C)(C)NCCCC(C(=O)NCCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2618.8	Semi standard non polar	33892256
N-Ornithyl-L-taurine,3TMS,isomer #7	C[Si](C)(C)NCCCC(C(=O)NCCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2692.6	Standard non polar	33892256
N-Ornithyl-L-taurine,3TMS,isomer #8	C[Si](C)(C)NCCCC(N[Si](C)(C)C)C(=O)N(CCS(=O)(=O)O)[Si](C)(C)C	2458.6	Semi standard non polar	33892256
N-Ornithyl-L-taurine,3TMS,isomer #8	C[Si](C)(C)NCCCC(N[Si](C)(C)C)C(=O)N(CCS(=O)(=O)O)[Si](C)(C)C	2719.5	Standard non polar	33892256
N-Ornithyl-L-taurine,3TMS,isomer #9	C[Si](C)(C)N(CCS(=O)(=O)O)C(=O)C(N)CCCN([Si](C)(C)C)[Si](C)(C)C	2591.7	Semi standard non polar	33892256
N-Ornithyl-L-taurine,3TMS,isomer #9	C[Si](C)(C)N(CCS(=O)(=O)O)C(=O)C(N)CCCN([Si](C)(C)C)[Si](C)(C)C	2760.9	Standard non polar	33892256
N-Ornithyl-L-taurine,4TMS,isomer #1	C[Si](C)(C)NC(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)NCCS(=O)(=O)O[Si](C)(C)C	2664.0	Semi standard non polar	33892256
N-Ornithyl-L-taurine,4TMS,isomer #1	C[Si](C)(C)NC(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)NCCS(=O)(=O)O[Si](C)(C)C	2829.0	Standard non polar	33892256
N-Ornithyl-L-taurine,4TMS,isomer #2	C[Si](C)(C)NCCCC(C(=O)NCCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2613.8	Semi standard non polar	33892256
N-Ornithyl-L-taurine,4TMS,isomer #2	C[Si](C)(C)NCCCC(C(=O)NCCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2826.4	Standard non polar	33892256
N-Ornithyl-L-taurine,4TMS,isomer #3	C[Si](C)(C)NCCCC(N[Si](C)(C)C)C(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2480.1	Semi standard non polar	33892256
N-Ornithyl-L-taurine,4TMS,isomer #3	C[Si](C)(C)NCCCC(N[Si](C)(C)C)C(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2831.0	Standard non polar	33892256
N-Ornithyl-L-taurine,4TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)CCN(C(=O)C(CCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2532.5	Semi standard non polar	33892256
N-Ornithyl-L-taurine,4TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)CCN(C(=O)C(CCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2868.4	Standard non polar	33892256
N-Ornithyl-L-taurine,4TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)CCN(C(=O)C(N)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2617.4	Semi standard non polar	33892256
N-Ornithyl-L-taurine,4TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)CCN(C(=O)C(N)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2900.4	Standard non polar	33892256
N-Ornithyl-L-taurine,4TMS,isomer #6	C[Si](C)(C)N(CCCC(C(=O)NCCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2784.5	Semi standard non polar	33892256
N-Ornithyl-L-taurine,4TMS,isomer #6	C[Si](C)(C)N(CCCC(C(=O)NCCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2908.7	Standard non polar	33892256
N-Ornithyl-L-taurine,4TMS,isomer #7	C[Si](C)(C)NC(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CCS(=O)(=O)O)[Si](C)(C)C	2628.4	Semi standard non polar	33892256
N-Ornithyl-L-taurine,4TMS,isomer #7	C[Si](C)(C)NC(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CCS(=O)(=O)O)[Si](C)(C)C	2932.4	Standard non polar	33892256
N-Ornithyl-L-taurine,4TMS,isomer #8	C[Si](C)(C)NCCCC(C(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2607.6	Semi standard non polar	33892256
N-Ornithyl-L-taurine,4TMS,isomer #8	C[Si](C)(C)NCCCC(C(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2937.2	Standard non polar	33892256
N-Ornithyl-L-taurine,5TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCNC(=O)C(CCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2781.9	Semi standard non polar	33892256
N-Ornithyl-L-taurine,5TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCNC(=O)C(CCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3048.5	Standard non polar	33892256
N-Ornithyl-L-taurine,5TMS,isomer #2	C[Si](C)(C)NC(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2651.6	Semi standard non polar	33892256
N-Ornithyl-L-taurine,5TMS,isomer #2	C[Si](C)(C)NC(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	3045.9	Standard non polar	33892256
N-Ornithyl-L-taurine,5TMS,isomer #3	C[Si](C)(C)NCCCC(C(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2616.0	Semi standard non polar	33892256
N-Ornithyl-L-taurine,5TMS,isomer #3	C[Si](C)(C)NCCCC(C(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3034.7	Standard non polar	33892256
N-Ornithyl-L-taurine,5TMS,isomer #4	C[Si](C)(C)N(CCS(=O)(=O)O)C(=O)C(CCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2819.2	Semi standard non polar	33892256
N-Ornithyl-L-taurine,5TMS,isomer #4	C[Si](C)(C)N(CCS(=O)(=O)O)C(=O)C(CCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3137.7	Standard non polar	33892256
N-Ornithyl-L-taurine,6TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCN(C(=O)C(CCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2845.3	Semi standard non polar	33892256
N-Ornithyl-L-taurine,6TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCN(C(=O)C(CCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3233.4	Standard non polar	33892256
N-Ornithyl-L-taurine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCNC(=O)C(N)CCCN	2601.0	Semi standard non polar	33892256
N-Ornithyl-L-taurine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCNC(=O)C(N)CCCN	2487.0	Standard non polar	33892256
N-Ornithyl-L-taurine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC(N)C(=O)NCCS(=O)(=O)O	2709.9	Semi standard non polar	33892256
N-Ornithyl-L-taurine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC(N)C(=O)NCCS(=O)(=O)O	2537.6	Standard non polar	33892256
N-Ornithyl-L-taurine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCN)C(=O)NCCS(=O)(=O)O	2608.1	Semi standard non polar	33892256
N-Ornithyl-L-taurine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCN)C(=O)NCCS(=O)(=O)O	2525.8	Standard non polar	33892256
N-Ornithyl-L-taurine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCS(=O)(=O)O)C(=O)C(N)CCCN	2557.0	Semi standard non polar	33892256
N-Ornithyl-L-taurine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCS(=O)(=O)O)C(=O)C(N)CCCN	2553.9	Standard non polar	33892256
N-Ornithyl-L-taurine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCN)C(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	2894.8	Semi standard non polar	33892256
N-Ornithyl-L-taurine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCN)C(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	2965.4	Standard non polar	33892256
N-Ornithyl-L-taurine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC(N)C(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	3021.6	Semi standard non polar	33892256
N-Ornithyl-L-taurine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC(N)C(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	2977.9	Standard non polar	33892256
N-Ornithyl-L-taurine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN(C(=O)C(N)CCCN)[Si](C)(C)C(C)(C)C	2854.2	Semi standard non polar	33892256
N-Ornithyl-L-taurine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN(C(=O)C(N)CCCN)[Si](C)(C)C(C)(C)C	2996.3	Standard non polar	33892256
N-Ornithyl-L-taurine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)NCCS(=O)(=O)O	3007.7	Semi standard non polar	33892256
N-Ornithyl-L-taurine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)NCCS(=O)(=O)O	2972.3	Standard non polar	33892256
N-Ornithyl-L-taurine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCC(N)C(=O)NCCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	3057.2	Semi standard non polar	33892256
N-Ornithyl-L-taurine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCC(N)C(=O)NCCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	3008.7	Standard non polar	33892256
N-Ornithyl-L-taurine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC(N)C(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	2942.1	Semi standard non polar	33892256
N-Ornithyl-L-taurine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC(N)C(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	3044.8	Standard non polar	33892256
N-Ornithyl-L-taurine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(CCCN)C(=O)NCCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	2918.0	Semi standard non polar	33892256
N-Ornithyl-L-taurine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(CCCN)C(=O)NCCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	2992.0	Standard non polar	33892256
N-Ornithyl-L-taurine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCCN)C(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	2861.8	Semi standard non polar	33892256
N-Ornithyl-L-taurine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCCN)C(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	3022.5	Standard non polar	33892256
N-Ornithyl-L-taurine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	3252.3	Semi standard non polar	33892256
N-Ornithyl-L-taurine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	3410.6	Standard non polar	33892256
N-Ornithyl-L-taurine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCS(=O)(=O)O)C(=O)C(CCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3166.1	Semi standard non polar	33892256
N-Ornithyl-L-taurine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCS(=O)(=O)O)C(=O)C(CCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3449.7	Standard non polar	33892256
N-Ornithyl-L-taurine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCNC(=O)C(CCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3160.3	Semi standard non polar	33892256
N-Ornithyl-L-taurine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCNC(=O)C(CCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3423.4	Standard non polar	33892256
N-Ornithyl-L-taurine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCN)C(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3126.8	Semi standard non polar	33892256
N-Ornithyl-L-taurine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCN)C(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3455.0	Standard non polar	33892256
N-Ornithyl-L-taurine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCNC(=O)C(N)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3326.0	Semi standard non polar	33892256
N-Ornithyl-L-taurine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCNC(=O)C(N)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3452.4	Standard non polar	33892256
N-Ornithyl-L-taurine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC(N)C(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3196.3	Semi standard non polar	33892256
N-Ornithyl-L-taurine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC(N)C(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3479.8	Standard non polar	33892256
N-Ornithyl-L-taurine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCCS(=O)(=O)O	3350.7	Semi standard non polar	33892256
N-Ornithyl-L-taurine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCCS(=O)(=O)O	3415.0	Standard non polar	33892256
N-Ornithyl-L-taurine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC(C(=O)NCCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3324.3	Semi standard non polar	33892256
N-Ornithyl-L-taurine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC(C(=O)NCCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3419.2	Standard non polar	33892256
N-Ornithyl-L-taurine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	3219.7	Semi standard non polar	33892256
N-Ornithyl-L-taurine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	3457.2	Standard non polar	33892256
N-Ornithyl-L-taurine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCS(=O)(=O)O)C(=O)C(N)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3299.1	Semi standard non polar	33892256
N-Ornithyl-L-taurine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCS(=O)(=O)O)C(=O)C(N)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3487.8	Standard non polar	33892256
N-Ornithyl-L-taurine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	3565.9	Semi standard non polar	33892256
N-Ornithyl-L-taurine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	3846.0	Standard non polar	33892256
N-Ornithyl-L-taurine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC(C(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3534.8	Semi standard non polar	33892256
N-Ornithyl-L-taurine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC(C(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3840.8	Standard non polar	33892256
N-Ornithyl-L-taurine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3440.4	Semi standard non polar	33892256
N-Ornithyl-L-taurine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3875.8	Standard non polar	33892256
N-Ornithyl-L-taurine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN(C(=O)C(CCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3393.1	Semi standard non polar	33892256
N-Ornithyl-L-taurine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN(C(=O)C(CCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3873.5	Standard non polar	33892256
N-Ornithyl-L-taurine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN(C(=O)C(N)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3534.4	Semi standard non polar	33892256
N-Ornithyl-L-taurine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN(C(=O)C(N)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3908.0	Standard non polar	33892256
N-Ornithyl-L-taurine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCC(C(=O)NCCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3636.9	Semi standard non polar	33892256
N-Ornithyl-L-taurine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCC(C(=O)NCCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3829.8	Standard non polar	33892256
N-Ornithyl-L-taurine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	3562.4	Semi standard non polar	33892256
N-Ornithyl-L-taurine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	3877.4	Standard non polar	33892256
N-Ornithyl-L-taurine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC(C(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3530.8	Semi standard non polar	33892256
N-Ornithyl-L-taurine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC(C(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3872.2	Standard non polar	33892256
N-Ornithyl-L-taurine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCNC(=O)C(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3841.3	Semi standard non polar	33892256
N-Ornithyl-L-taurine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCNC(=O)C(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4231.9	Standard non polar	33892256
N-Ornithyl-L-taurine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3778.5	Semi standard non polar	33892256
N-Ornithyl-L-taurine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4255.2	Standard non polar	33892256
N-Ornithyl-L-taurine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC(C(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3742.0	Semi standard non polar	33892256
N-Ornithyl-L-taurine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC(C(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4254.9	Standard non polar	33892256
N-Ornithyl-L-taurine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCS(=O)(=O)O)C(=O)C(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3861.1	Semi standard non polar	33892256
N-Ornithyl-L-taurine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCS(=O)(=O)O)C(=O)C(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4229.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Ornithyl-L-taurine GC-MS (Non-derivatized) - 70eV, Positive	splash10-053l-9400000000-7358547b7db6b827dd34	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Ornithyl-L-taurine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Ornithyl-L-taurine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Ornithyl-L-taurine 10V, Positive-QTOF	splash10-00di-3980000000-1edd4edb80aae8e4f2e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Ornithyl-L-taurine 20V, Positive-QTOF	splash10-00di-6910000000-d18a8b15df02adc5fe8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Ornithyl-L-taurine 40V, Positive-QTOF	splash10-0006-9100000000-a7a817e4b1af71bcbc81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Ornithyl-L-taurine 10V, Negative-QTOF	splash10-000i-3390000000-97b38edb7db8ac0309e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Ornithyl-L-taurine 20V, Negative-QTOF	splash10-008i-6950000000-214452533bfbfd8865a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Ornithyl-L-taurine 40V, Negative-QTOF	splash10-0089-9400000000-c565788d895e0edf641c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Ornithyl-L-taurine 10V, Positive-QTOF	splash10-00dl-0190000000-5ddad6a6f98da8d1bfc5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Ornithyl-L-taurine 20V, Positive-QTOF	splash10-00di-9210000000-5ccc0c1b420a04baa3ab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Ornithyl-L-taurine 40V, Positive-QTOF	splash10-00di-9000000000-fe7233f1cf823eb3d210	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Ornithyl-L-taurine 10V, Negative-QTOF	splash10-000i-0090000000-53186396b61477e2a7d3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Ornithyl-L-taurine 20V, Negative-QTOF	splash10-000i-1290000000-54a91ac33ddebf783b16	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Ornithyl-L-taurine 40V, Negative-QTOF	splash10-0089-9600000000-8c2523913bdf45aa97e5	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011574

KNApSAcK ID

Not Available

Chemspider ID

13770056

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14257919

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for N-Ornithyl-L-taurine (HMDB0033519)

MOL for HMDB0033519 (N-Ornithyl-L-taurine)

3D MOL for HMDB0033519 (N-Ornithyl-L-taurine)

3D SDF for HMDB0033519 (N-Ornithyl-L-taurine)

3D-SDF for HMDB0033519 (N-Ornithyl-L-taurine)

PDB for HMDB0033519 (N-Ornithyl-L-taurine)

3D PDB for HMDB0033519 (N-Ornithyl-L-taurine)

SMILES for HMDB0033519 (N-Ornithyl-L-taurine)

INCHI for HMDB0033519 (N-Ornithyl-L-taurine)

Structure for HMDB0033519 (N-Ornithyl-L-taurine)

3D Structure for HMDB0033519 (N-Ornithyl-L-taurine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra