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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:07:22 UTC

Update Date

2021-09-26 23:15:28 UTC

HMDB ID

HMDB0258508

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Estreptoquinasa

Description

4-cyclohexylpyrrolidine-2-carboxylic acid belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on 4-cyclohexylpyrrolidine-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Estreptoquinasa is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Estreptoquinasa is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0258508
     RDKit          3D
Estreptoquinasa
 33 34  0  0  0  0  0  0  0  0999 V2000
    4.9322   -1.7423    0.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948   -1.1000   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391   -0.7959   -1.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -0.7342    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -1.0172   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969   -0.3014    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468    0.1404   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -0.9475   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597   -0.7813   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    0.6136   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    1.6293    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    0.9043    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.9139    1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663    0.6930    0.7202 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    0.1372   -1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -1.1912    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -0.5799   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960   -2.1189   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169   -0.9862    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734    0.8804   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032   -1.9149   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437   -1.0750   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314   -1.3498    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.3083   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3977    0.6355    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8120    0.9304   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    2.0893   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.4366    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    1.6425    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    0.1968    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    1.1126    2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    1.8617    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911    1.1264   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  1  0
 14  4  1  0
 12  7  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
M  END


  Mrv1652306031606102D          

 14 15  0  0  0  0            999 V2000
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    0.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258508

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1CC(CN1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h8-10,12H,1-7H2,(H,13,14)

> <INCHI_KEY>
XRZWVSXEDRYQGC-UHFFFAOYSA-N

> <FORMULA>
C11H19NO2

> <MOLECULAR_WEIGHT>
197.278

> <EXACT_MASS>
197.141578856

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.505608907018065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-cyclohexylpyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-0.6020913667203857

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.214602560522357

> <JCHEM_PKA_STRONGEST_BASIC>
11.472032463947162

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
53.6863

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-cyclohexylpyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258508
     RDKit          3D
Estreptoquinasa
 33 34  0  0  0  0  0  0  0  0999 V2000
    4.9322   -1.7423    0.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948   -1.1000   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391   -0.7959   -1.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -0.7342    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -1.0172   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969   -0.3014    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468    0.1404   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -0.9475   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597   -0.7813   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    0.6136   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    1.6293    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    0.9043    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.9139    1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663    0.6930    0.7202 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    0.1372   -1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -1.1912    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -0.5799   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960   -2.1189   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169   -0.9862    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734    0.8804   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032   -1.9149   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437   -1.0750   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314   -1.3498    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.3083   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3977    0.6355    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8120    0.9304   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    2.0893   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.4366    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    1.6425    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    0.1968    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    1.1126    2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    1.8617    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911    1.1264   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  1  0
 14  4  1  0
 12  7  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       5.136   8.895   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.802   8.125   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.469   8.125   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.802   6.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.469   6.585   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.381   3.370   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.890   3.370   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.136   5.815   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.136   4.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.906   1.905   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.811   0.659   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.366   1.905   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       8.342   0.820   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.184  -0.748   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    9   10                                                       
CONECT    7    9   12                                                       
CONECT    8    4    5    9                                                  
CONECT    9    6    7    8                                                  
CONECT   10    6   11   12                                                  
CONECT   11   10   13   14                                                  
CONECT   12    7   10                                                       
CONECT   13   11                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0258508
HETATM    1  O1  UNL     1       4.932  -1.742   0.461  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.095  -1.100  -0.236  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.439  -0.796  -1.592  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.850  -0.734   0.399  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.539  -1.017  -0.344  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.597  -0.301   0.590  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.647   0.140  -0.097  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.482  -0.948  -0.677  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.960  -0.781  -0.468  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.457   0.614  -0.459  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.531   1.629   0.087  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.484   0.904   0.921  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.352   0.914   1.063  1.00  0.00           C  
HETATM   14  N1  UNL     1       2.766   0.693   0.720  1.00  0.00           N  
HETATM   15  H1  UNL     1       4.608   0.137  -1.802  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.791  -1.191   1.430  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.530  -0.580  -1.360  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.296  -2.119  -0.374  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.417  -0.986   1.428  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.373   0.880  -0.896  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.203  -1.915  -0.168  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.244  -1.075  -1.736  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.331  -1.350   0.437  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.466  -1.308  -1.341  1.00  0.00           H  
HETATM   25  H11 UNL     1      -4.398   0.636   0.168  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.812   0.930  -1.481  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.976   2.089  -0.768  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.998   2.437   0.668  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.863   1.643   1.484  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.029   0.197   1.563  1.00  0.00           H  
HETATM   31  H17 UNL     1       1.241   1.113   2.144  1.00  0.00           H  
HETATM   32  H18 UNL     1       1.011   1.862   0.560  1.00  0.00           H  
HETATM   33  H19 UNL     1       2.791   1.126  -0.320  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5   14   16
CONECT    5    6   17   18
CONECT    6    7   13   19
CONECT    7    8   12   20
CONECT    8    9   21   22
CONECT    9   10   23   24
CONECT   10   11   25   26
CONECT   11   12   27   28
CONECT   12   29   30
CONECT   13   14   31   32
CONECT   14   33
END

HMDB0258508
     RDKit          3D
Estreptoquinasa
 33 34  0  0  0  0  0  0  0  0999 V2000
    4.9322   -1.7423    0.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948   -1.1000   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391   -0.7959   -1.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -0.7342    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -1.0172   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969   -0.3014    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468    0.1404   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -0.9475   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597   -0.7813   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    0.6136   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    1.6293    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    0.9043    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.9139    1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663    0.6930    0.7202 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    0.1372   -1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -1.1912    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -0.5799   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960   -2.1189   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169   -0.9862    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734    0.8804   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032   -1.9149   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437   -1.0750   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314   -1.3498    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.3083   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3977    0.6355    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8120    0.9304   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    2.0893   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.4366    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    1.6425    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    0.1968    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    1.1126    2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    1.8617    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911    1.1264   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  1  0
 14  4  1  0
 12  7  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Cyclohexylpyrrolidine-2-carboxylate	Generator
Celiase	MeSH
Awelysin	MeSH
Kabikinase	MeSH
Kabivitrum	MeSH
Avelizin	MeSH
Streptodecase	MeSH
Streptase	MeSH
Distreptase	MeSH

Chemical Formula

C₁₁H₁₉NO₂

Average Molecular Weight

197.278

Monoisotopic Molecular Weight

197.141578856

IUPAC Name

4-cyclohexylpyrrolidine-2-carboxylic acid

Traditional Name

4-cyclohexylpyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1CC(CN1)C1CCCCC1

InChI Identifier

InChI=1S/C11H19NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h8-10,12H,1-7H2,(H,13,14)

InChI Key

XRZWVSXEDRYQGC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Proline and derivatives

Alternative Parents

Substituents

Proline or derivatives
Alpha-amino acid
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine
Amino acid
Azacycle
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Carboxylic acid
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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
logP	0.07	ALOGPS
logP	-0.6	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.21	ChemAxon
pKa (Strongest Basic)	11.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	53.69 m³·mol⁻¹	ChemAxon
Polarizability	22.51 Å³	ChemAxon
Number of Rings	2	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
DeepCCS	[M+H]+	149.077	30932474
DeepCCS	[M-H]-	146.719	30932474
DeepCCS	[M-2H]-	181.93	30932474
DeepCCS	[M+Na]+	156.53	30932474
AllCCS	[M+H]+	146.8	32859911
AllCCS	[M+H-H2O]+	142.7	32859911
AllCCS	[M+NH4]+	150.6	32859911
AllCCS	[M+Na]+	151.7	32859911
AllCCS	[M-H]-	150.3	32859911
AllCCS	[M+Na-2H]-	150.8	32859911
AllCCS	[M+HCOO]-	151.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.93 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0213 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.09 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1129.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	227.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	113.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	188.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	287.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	345.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	653.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	733.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	291.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	914.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	186.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	259.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	455.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	195.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	180.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Estreptoquinasa	OC(=O)C1CC(CN1)C1CCCCC1	2395.9	Standard polar	33892256
Estreptoquinasa	OC(=O)C1CC(CN1)C1CCCCC1	1661.3	Standard non polar	33892256
Estreptoquinasa	OC(=O)C1CC(CN1)C1CCCCC1	1911.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Estreptoquinasa,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC(C2CCCCC2)CN1[Si](C)(C)C	1842.6	Semi standard non polar	33892256
Estreptoquinasa,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC(C2CCCCC2)CN1[Si](C)(C)C	1889.9	Standard non polar	33892256
Estreptoquinasa,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC(C2CCCCC2)CN1[Si](C)(C)C	2190.5	Standard polar	33892256
Estreptoquinasa,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC(C2CCCCC2)CN1[Si](C)(C)C(C)(C)C	2283.0	Semi standard non polar	33892256
Estreptoquinasa,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC(C2CCCCC2)CN1[Si](C)(C)C(C)(C)C	2337.8	Standard non polar	33892256
Estreptoquinasa,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC(C2CCCCC2)CN1[Si](C)(C)C(C)(C)C	2469.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Estreptoquinasa GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-7900000000-888696cc46bca44b423e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estreptoquinasa GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estreptoquinasa GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estreptoquinasa GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estreptoquinasa GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estreptoquinasa GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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 - Estreptoquinasa 10V, Positive-QTOF	splash10-000t-0900000000-080a115d87de09c8d969	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estreptoquinasa 20V, Positive-QTOF	splash10-0udi-4900000000-91246272d67442a4e101	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estreptoquinasa 40V, Positive-QTOF	splash10-06rx-9600000000-b52a5763a87f41d1625d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estreptoquinasa 10V, Negative-QTOF	splash10-0002-0900000000-5dfb3b53febc0e41af9b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estreptoquinasa 20V, Negative-QTOF	splash10-0udj-0900000000-fac3f8f381bbf12bd75a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estreptoquinasa 40V, Negative-QTOF	splash10-0ukc-7900000000-88713563fa72cbaec536	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7991310

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Estreptoquinasa (HMDB0258508)

MOL for HMDB0258508 (Estreptoquinasa)

3D MOL for HMDB0258508 (Estreptoquinasa)

3D SDF for HMDB0258508 (Estreptoquinasa)

3D-SDF for HMDB0258508 (Estreptoquinasa)

PDB for HMDB0258508 (Estreptoquinasa)

3D PDB for HMDB0258508 (Estreptoquinasa)

SMILES for HMDB0258508 (Estreptoquinasa)

INCHI for HMDB0258508 (Estreptoquinasa)

Structure for HMDB0258508 (Estreptoquinasa)

3D Structure for HMDB0258508 (Estreptoquinasa)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra