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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:09:38 UTC

Update Date

2021-09-26 23:15:30 UTC

HMDB ID

HMDB0258534

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carboxypeptidase B

Description

Hydrolase belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Hydrolase has been detected, but not quantified in, cocoa beans (Theobroma cacao). This could make hydrolase a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Hydrolase. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carboxypeptidase b is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carboxypeptidase B 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

  Mrv0541 02241221082D          

 43 45  0  0  0  0            999 V2000
    7.0665   -6.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   -6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520   -5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520   -4.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375   -6.1445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -5.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -6.9695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760   -7.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211   -8.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961   -8.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -7.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565   -7.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -6.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.7515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -7.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873   -6.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -6.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -6.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951   -6.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -5.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   -5.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -5.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -8.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172   -8.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -7.7937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -8.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366   -8.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -8.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344   -8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -7.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -7.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082   -7.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7809   -5.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954   -6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954   -6.9695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2099   -5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9243   -6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6388   -5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6388   -4.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3533   -6.1445    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END

HMDB0258534
     RDKit          3D
Carboxypeptidase B
 81 83  0  0  0  0  0  0  0  0999 V2000
    5.2732    2.2348    1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7315    1.2460    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9325    0.6123    0.8973 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1751    0.7358    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584    1.4271   -0.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3948    0.0727    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6155    0.3338   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5104   -0.1265   -1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4727   -0.6902   -1.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5535    0.0431   -2.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687    0.2585    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705   -0.9639    0.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    0.6018   -0.3314 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -0.4603   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348   -0.2754   -1.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -0.5890    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    0.2152    1.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064   -1.5810    0.4747 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429   -2.5085   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -3.4364   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   -3.3214    1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -1.8543    1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -1.0033    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691   -1.1073    2.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -0.1389    0.4942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266    0.7363    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788   -0.0689    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8404   -1.1322   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5097   -2.4289    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6961   -3.5025   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2123   -3.3220   -1.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -2.0550   -2.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3547   -0.9969   -1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209    1.6847    1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427    1.4124    2.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354    3.1047    1.8698 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0903    3.8874    0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    3.2439    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4073    2.5651   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5734    1.9839   -1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6962    2.0801   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6693    2.7522    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4862    3.3232    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390    1.8527    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9732    3.1105    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522    2.6345    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    1.8212   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8410    0.0330    1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6154    0.3870    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1940   -1.0279    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7898    1.4343   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4700   -0.1714    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5345   -0.0910   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    1.5840   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780   -1.4498   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    0.4745   -2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336    0.1763   -1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -1.1919   -2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -1.9948   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -3.0702   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857   -4.4737   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -3.0596   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449   -3.5357    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659   -4.0102    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -1.8106    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -0.0972   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770    1.3360   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4465    0.6055    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021   -0.4840    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0998   -2.6495    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357   -4.5021   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3573   -4.1869   -2.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9635   -1.9567   -3.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6144   -0.0345   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952    4.0770   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3353    4.9865    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4689    2.5262   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6171    1.4633   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6100    1.6287   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5809    2.8125    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4290    3.8617    1.8733 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  2  0
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 22 18  1  0
 33 28  1  0
 43 38  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  3 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
 10 53  1  0
 13 54  1  0
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 15 58  1  0
 19 59  1  0
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 32 73  1  0
 33 74  1  0
 37 75  1  0
 37 76  1  0
 39 77  1  0
 40 78  1  0
 41 79  1  0
 42 80  1  0
 43 81  1  0
M  END

  Mrv0541 02241221082D          

 43 45  0  0  0  0            999 V2000
    7.0665   -6.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   -6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520   -5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520   -4.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375   -6.1445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -5.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -6.9695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760   -7.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211   -8.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961   -8.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -7.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565   -7.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -6.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.7515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -7.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873   -6.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -6.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -6.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951   -6.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -5.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   -5.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -5.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -8.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172   -8.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -7.7937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -8.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366   -8.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -8.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344   -8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -7.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -7.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082   -7.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7809   -5.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954   -6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954   -6.9695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2099   -5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9243   -6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6388   -5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6388   -4.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3533   -6.1445    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258534

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(NC(=O)CCC(O)=O)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H38N4O7S/c1-20(32-26(36)15-16-27(37)38)28(39)33-21(2)30(41)35-17-9-14-25(35)29(40)34-24(18-22-10-5-3-6-11-22)31(42)43-19-23-12-7-4-8-13-23/h3-8,10-13,20-21,24-25H,9,14-19H2,1-2H3,(H,32,36)(H,33,39)(H,34,40)(H,37,38)

> <INCHI_KEY>
TWURVFFNODFJBJ-UHFFFAOYSA-N

> <FORMULA>
C31H38N4O7S

> <MOLECULAR_WEIGHT>
610.721

> <EXACT_MASS>
610.24612028

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
63.3458146316971

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1-{[1-(2-{[1-(benzylsulfanyl)-1-oxo-3-phenylpropan-2-yl]carbamoyl}pyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl}ethyl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.905651704666666

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.894285279578964

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.090490487084208

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7159468330864591

> <JCHEM_POLAR_SURFACE_AREA>
161.98

> <JCHEM_REFRACTIVITY>
160.7613000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1-{[1-(2-{[1-(benzylsulfanyl)-1-oxo-3-phenylpropan-2-yl]carbamoyl}pyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl}ethyl)carbamoyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258534
     RDKit          3D
Carboxypeptidase B
 81 83  0  0  0  0  0  0  0  0999 V2000
    5.2732    2.2348    1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7315    1.2460    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9325    0.6123    0.8973 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1751    0.7358    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584    1.4271   -0.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3948    0.0727    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6155    0.3338   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5104   -0.1265   -1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4727   -0.6902   -1.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5535    0.0431   -2.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687    0.2585    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705   -0.9639    0.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    0.6018   -0.3314 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -0.4603   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348   -0.2754   -1.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -0.5890    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    0.2152    1.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064   -1.5810    0.4747 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429   -2.5085   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -3.4364   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   -3.3214    1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -1.8543    1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -1.0033    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691   -1.1073    2.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -0.1389    0.4942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266    0.7363    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788   -0.0689    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8404   -1.1322   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5097   -2.4289    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6961   -3.5025   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2123   -3.3220   -1.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -2.0550   -2.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3547   -0.9969   -1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209    1.6847    1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427    1.4124    2.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354    3.1047    1.8698 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0903    3.8874    0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    3.2439    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4073    2.5651   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5734    1.9839   -1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6962    2.0801   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6693    2.7522    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4862    3.3232    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390    1.8527    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9732    3.1105    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522    2.6345    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    1.8212   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8410    0.0330    1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6154    0.3870    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1940   -1.0279    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7898    1.4343   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4700   -0.1714    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5345   -0.0910   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    1.5840   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780   -1.4498   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    0.4745   -2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336    0.1763   -1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -1.1919   -2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -1.9948   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -3.0702   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857   -4.4737   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -3.0596   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449   -3.5357    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659   -4.0102    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -1.8106    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -0.0972   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770    1.3360   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4465    0.6055    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021   -0.4840    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0998   -2.6495    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357   -4.5021   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3573   -4.1869   -2.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9635   -1.9567   -3.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6144   -0.0345   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952    4.0770   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3353    4.9865    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4689    2.5262   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6171    1.4633   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6100    1.6287   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5809    2.8125    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4290    3.8617    1.8733 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 22 18  1  0
 33 28  1  0
 43 38  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  3 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
 10 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  0
 37 75  1  0
 37 76  1  0
 39 77  1  0
 40 78  1  0
 41 79  1  0
 42 80  1  0
 43 81  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  C   UNK     0      13.191 -13.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.191 -11.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.857 -10.700   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.857  -9.160   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      10.523 -11.470   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.190 -10.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.190  -9.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.856 -11.470   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.522 -10.700   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       7.856 -13.010   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       9.102 -13.915   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.626 -15.380   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.086 -15.380   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.610 -13.915   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.145 -13.439   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.825 -11.933   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       4.001 -14.469   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.536 -13.994   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.216 -12.487   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.752 -12.011   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.393 -13.042   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.858 -12.566   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.178 -11.060   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.033 -10.029   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.431 -10.505   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.392 -15.024   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.712 -16.530   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0      -0.073 -14.548   0.000  0.00  0.00           S+0
HETATM   29  C   UNK     0      -1.217 -15.579   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.682 -15.103   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.826 -16.133   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.291 -15.657   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.611 -14.151   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.467 -13.121   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.002 -13.596   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      14.524 -10.700   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      15.858 -11.470   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.858 -13.010   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.192 -10.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.525 -11.470   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.859 -10.700   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      19.859  -9.160   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      21.193 -11.470   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   18   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36    2   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

COMPND    HMDB0258534
HETATM    1  C1  UNL     1       5.273   2.235   1.468  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.731   1.246   0.427  1.00  0.00           C  
HETATM    3  N1  UNL     1       6.933   0.612   0.897  1.00  0.00           N  
HETATM    4  C3  UNL     1       8.175   0.736   0.249  1.00  0.00           C  
HETATM    5  O1  UNL     1       8.258   1.427  -0.791  1.00  0.00           O  
HETATM    6  C4  UNL     1       9.395   0.073   0.760  1.00  0.00           C  
HETATM    7  C5  UNL     1      10.615   0.334  -0.067  1.00  0.00           C  
HETATM    8  C6  UNL     1      10.510  -0.126  -1.457  1.00  0.00           C  
HETATM    9  O2  UNL     1       9.473  -0.690  -1.887  1.00  0.00           O  
HETATM   10  O3  UNL     1      11.554   0.043  -2.350  1.00  0.00           O  
HETATM   11  C7  UNL     1       4.669   0.259   0.109  1.00  0.00           C  
HETATM   12  O4  UNL     1       4.971  -0.964   0.253  1.00  0.00           O  
HETATM   13  N2  UNL     1       3.381   0.602  -0.331  1.00  0.00           N  
HETATM   14  C8  UNL     1       2.429  -0.460  -0.617  1.00  0.00           C  
HETATM   15  C9  UNL     1       1.835  -0.275  -1.978  1.00  0.00           C  
HETATM   16  C10 UNL     1       1.430  -0.589   0.476  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.511   0.215   1.433  1.00  0.00           O  
HETATM   18  N3  UNL     1       0.406  -1.581   0.475  1.00  0.00           N  
HETATM   19  C11 UNL     1       0.243  -2.509  -0.627  1.00  0.00           C  
HETATM   20  C12 UNL     1      -0.879  -3.436  -0.227  1.00  0.00           C  
HETATM   21  C13 UNL     1      -0.881  -3.321   1.279  1.00  0.00           C  
HETATM   22  C14 UNL     1      -0.550  -1.854   1.492  1.00  0.00           C  
HETATM   23  C15 UNL     1      -1.757  -1.003   1.506  1.00  0.00           C  
HETATM   24  O6  UNL     1      -2.469  -1.107   2.557  1.00  0.00           O  
HETATM   25  N4  UNL     1      -2.143  -0.139   0.494  1.00  0.00           N  
HETATM   26  C16 UNL     1      -3.327   0.736   0.474  1.00  0.00           C  
HETATM   27  C17 UNL     1      -4.579  -0.069   0.676  1.00  0.00           C  
HETATM   28  C18 UNL     1      -4.840  -1.132  -0.293  1.00  0.00           C  
HETATM   29  C19 UNL     1      -4.510  -2.429   0.098  1.00  0.00           C  
HETATM   30  C20 UNL     1      -4.696  -3.503  -0.742  1.00  0.00           C  
HETATM   31  C21 UNL     1      -5.212  -3.322  -1.982  1.00  0.00           C  
HETATM   32  C22 UNL     1      -5.554  -2.055  -2.408  1.00  0.00           C  
HETATM   33  C23 UNL     1      -5.355  -0.997  -1.543  1.00  0.00           C  
HETATM   34  C24 UNL     1      -3.221   1.685   1.614  1.00  0.00           C  
HETATM   35  O7  UNL     1      -2.343   1.412   2.492  1.00  0.00           O  
HETATM   36  S1  UNL     1      -4.135   3.105   1.870  1.00  0.00           S  
HETATM   37  C25 UNL     1      -5.090   3.887   0.646  1.00  0.00           C  
HETATM   38  C26 UNL     1      -6.323   3.244   0.147  1.00  0.00           C  
HETATM   39  C27 UNL     1      -6.407   2.565  -1.050  1.00  0.00           C  
HETATM   40  C28 UNL     1      -7.573   1.984  -1.488  1.00  0.00           C  
HETATM   41  C29 UNL     1      -8.696   2.080  -0.708  1.00  0.00           C  
HETATM   42  C30 UNL     1      -8.669   2.752   0.508  1.00  0.00           C  
HETATM   43  C31 UNL     1      -7.486   3.323   0.918  1.00  0.00           C  
HETATM   44  H1  UNL     1       5.339   1.853   2.507  1.00  0.00           H  
HETATM   45  H2  UNL     1       5.973   3.111   1.415  1.00  0.00           H  
HETATM   46  H3  UNL     1       4.252   2.634   1.222  1.00  0.00           H  
HETATM   47  H4  UNL     1       5.976   1.821  -0.497  1.00  0.00           H  
HETATM   48  H5  UNL     1       6.841   0.033   1.777  1.00  0.00           H  
HETATM   49  H6  UNL     1       9.615   0.387   1.817  1.00  0.00           H  
HETATM   50  H7  UNL     1       9.194  -1.028   0.836  1.00  0.00           H  
HETATM   51  H8  UNL     1      10.790   1.434  -0.095  1.00  0.00           H  
HETATM   52  H9  UNL     1      11.470  -0.171   0.453  1.00  0.00           H  
HETATM   53  H10 UNL     1      12.535  -0.091  -2.117  1.00  0.00           H  
HETATM   54  H11 UNL     1       3.080   1.584  -0.463  1.00  0.00           H  
HETATM   55  H12 UNL     1       2.978  -1.450  -0.599  1.00  0.00           H  
HETATM   56  H13 UNL     1       2.470   0.474  -2.549  1.00  0.00           H  
HETATM   57  H14 UNL     1       0.834   0.176  -1.973  1.00  0.00           H  
HETATM   58  H15 UNL     1       1.902  -1.192  -2.621  1.00  0.00           H  
HETATM   59  H16 UNL     1      -0.070  -1.995  -1.564  1.00  0.00           H  
HETATM   60  H17 UNL     1       1.185  -3.070  -0.729  1.00  0.00           H  
HETATM   61  H18 UNL     1      -0.686  -4.474  -0.585  1.00  0.00           H  
HETATM   62  H19 UNL     1      -1.827  -3.060  -0.650  1.00  0.00           H  
HETATM   63  H20 UNL     1      -1.945  -3.536   1.593  1.00  0.00           H  
HETATM   64  H21 UNL     1      -0.166  -4.010   1.758  1.00  0.00           H  
HETATM   65  H22 UNL     1      -0.087  -1.811   2.506  1.00  0.00           H  
HETATM   66  H23 UNL     1      -1.516  -0.097  -0.377  1.00  0.00           H  
HETATM   67  H24 UNL     1      -3.277   1.336  -0.425  1.00  0.00           H  
HETATM   68  H25 UNL     1      -5.446   0.605   0.721  1.00  0.00           H  
HETATM   69  H26 UNL     1      -4.502  -0.484   1.731  1.00  0.00           H  
HETATM   70  H27 UNL     1      -4.100  -2.649   1.082  1.00  0.00           H  
HETATM   71  H28 UNL     1      -4.436  -4.502  -0.428  1.00  0.00           H  
HETATM   72  H29 UNL     1      -5.357  -4.187  -2.645  1.00  0.00           H  
HETATM   73  H30 UNL     1      -5.964  -1.957  -3.404  1.00  0.00           H  
HETATM   74  H31 UNL     1      -5.614  -0.034  -1.892  1.00  0.00           H  
HETATM   75  H32 UNL     1      -4.495   4.077  -0.333  1.00  0.00           H  
HETATM   76  H33 UNL     1      -5.335   4.986   0.920  1.00  0.00           H  
HETATM   77  H34 UNL     1      -5.469   2.526  -1.624  1.00  0.00           H  
HETATM   78  H35 UNL     1      -7.617   1.463  -2.420  1.00  0.00           H  
HETATM   79  H36 UNL     1      -9.610   1.629  -1.046  1.00  0.00           H  
HETATM   80  H37 UNL     1      -9.581   2.813   1.110  1.00  0.00           H  
HETATM   81  H38 UNL     1      -7.429   3.862   1.873  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   11   47
CONECT    3    4   48
CONECT    4    5    5    6
CONECT    6    7   49   50
CONECT    7    8   51   52
CONECT    8    9    9   10
CONECT   10   53
CONECT   11   12   12   13
CONECT   13   14   54
CONECT   14   15   16   55
CONECT   15   56   57   58
CONECT   16   17   17   18
CONECT   18   19   22
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   22   63   64
CONECT   22   23   65
CONECT   23   24   24   25
CONECT   25   26   66
CONECT   26   27   34   67
CONECT   27   28   68   69
CONECT   28   29   29   33
CONECT   29   30   70
CONECT   30   31   31   71
CONECT   31   32   72
CONECT   32   33   33   73
CONECT   33   74
CONECT   34   35   35   36
CONECT   36   37
CONECT   37   38   75   76
CONECT   38   39   39   43
CONECT   39   40   77
CONECT   40   41   41   78
CONECT   41   42   79
CONECT   42   43   43   80
CONECT   43   81
END

HMDB0258534
     RDKit          3D
Carboxypeptidase B
 81 83  0  0  0  0  0  0  0  0999 V2000
    5.2732    2.2348    1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7315    1.2460    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9325    0.6123    0.8973 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1751    0.7358    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584    1.4271   -0.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3948    0.0727    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6155    0.3338   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5104   -0.1265   -1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4727   -0.6902   -1.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5535    0.0431   -2.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687    0.2585    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705   -0.9639    0.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    0.6018   -0.3314 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -0.4603   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348   -0.2754   -1.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -0.5890    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    0.2152    1.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064   -1.5810    0.4747 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429   -2.5085   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -3.4364   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   -3.3214    1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -1.8543    1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -1.0033    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691   -1.1073    2.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -0.1389    0.4942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266    0.7363    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788   -0.0689    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8404   -1.1322   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5097   -2.4289    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6961   -3.5025   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2123   -3.3220   -1.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -2.0550   -2.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3547   -0.9969   -1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209    1.6847    1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427    1.4124    2.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354    3.1047    1.8698 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0903    3.8874    0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    3.2439    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4073    2.5651   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5734    1.9839   -1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6962    2.0801   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6693    2.7522    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4862    3.3232    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390    1.8527    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9732    3.1105    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522    2.6345    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    1.8212   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8410    0.0330    1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6154    0.3870    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1940   -1.0279    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7898    1.4343   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4700   -0.1714    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5345   -0.0910   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    1.5840   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780   -1.4498   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    0.4745   -2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336    0.1763   -1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -1.1919   -2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -1.9948   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -3.0702   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857   -4.4737   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -3.0596   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449   -3.5357    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659   -4.0102    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -1.8106    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -0.0972   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770    1.3360   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4465    0.6055    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021   -0.4840    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0998   -2.6495    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357   -4.5021   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3573   -4.1869   -2.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9635   -1.9567   -3.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6144   -0.0345   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952    4.0770   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3353    4.9865    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4689    2.5262   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6171    1.4633   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6100    1.6287   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5809    2.8125    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4290    3.8617    1.8733 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 22 18  1  0
 33 28  1  0
 43 38  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  3 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
 10 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  0
 37 75  1  0
 37 76  1  0
 39 77  1  0
 40 78  1  0
 41 79  1  0
 42 80  1  0
 43 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₃₈N₄O₇S

Average Molecular Weight

610.721

Monoisotopic Molecular Weight

610.24612028

IUPAC Name

3-[(1-{[1-(2-{[1-(benzylsulfanyl)-1-oxo-3-phenylpropan-2-yl]carbamoyl}pyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl}ethyl)carbamoyl]propanoic acid

Traditional Name

3-[(1-{[1-(2-{[1-(benzylsulfanyl)-1-oxo-3-phenylpropan-2-yl]carbamoyl}pyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl}ethyl)carbamoyl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(NC(=O)CCC(O)=O)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1

InChI Identifier

InChI=1S/C31H38N4O7S/c1-20(32-26(36)15-16-27(37)38)28(39)33-21(2)30(41)35-17-9-14-25(35)29(40)34-24(18-22-10-5-3-6-11-22)31(42)43-19-23-12-7-4-8-13-23/h3-8,10-13,20-21,24-25H,9,14-19H2,1-2H3,(H,32,36)(H,33,39)(H,34,40)(H,37,38)

InChI Key

TWURVFFNODFJBJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Phenylalanine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Carbothioic s-ester
Thiocarboxylic acid ester
Carboxamide group
Organoheterocyclic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (FooDB: )

Food

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

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	2.23	ALOGPS
logP	1.91	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.98 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	160.76 m³·mol⁻¹	ChemAxon
Polarizability	63.35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	228.712	30932474
DeepCCS	[M-H]-	226.317	30932474
DeepCCS	[M-2H]-	259.343	30932474
DeepCCS	[M+Na]+	234.625	30932474
AllCCS	[M+H]+	240.9	32859911
AllCCS	[M+H-H2O]+	240.1	32859911
AllCCS	[M+NH4]+	241.6	32859911
AllCCS	[M+Na]+	241.8	32859911
AllCCS	[M-H]-	219.9	32859911
AllCCS	[M+Na-2H]-	222.6	32859911
AllCCS	[M+HCOO]-	225.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carboxypeptidase B	CC(NC(=O)CCC(O)=O)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1	5255.1	Standard polar	33892256
Carboxypeptidase B	CC(NC(=O)CCC(O)=O)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1	3238.5	Standard non polar	33892256
Carboxypeptidase B	CC(NC(=O)CCC(O)=O)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1	4846.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carboxypeptidase B,2TMS,isomer #1	CC(NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1	4758.5	Semi standard non polar	33892256
Carboxypeptidase B,2TMS,isomer #1	CC(NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1	4308.0	Standard non polar	33892256
Carboxypeptidase B,2TMS,isomer #1	CC(NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1	6364.8	Standard polar	33892256
Carboxypeptidase B,2TMS,isomer #2	CC(NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C	4730.5	Semi standard non polar	33892256
Carboxypeptidase B,2TMS,isomer #2	CC(NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C	4296.5	Standard non polar	33892256
Carboxypeptidase B,2TMS,isomer #2	CC(NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C	6294.2	Standard polar	33892256
Carboxypeptidase B,2TMS,isomer #3	CC(NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C	4787.4	Semi standard non polar	33892256
Carboxypeptidase B,2TMS,isomer #3	CC(NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C	4279.6	Standard non polar	33892256
Carboxypeptidase B,2TMS,isomer #3	CC(NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C	6291.0	Standard polar	33892256
Carboxypeptidase B,2TMS,isomer #4	CC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C	4731.7	Semi standard non polar	33892256
Carboxypeptidase B,2TMS,isomer #4	CC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C	4368.6	Standard non polar	33892256
Carboxypeptidase B,2TMS,isomer #4	CC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C	6389.2	Standard polar	33892256
Carboxypeptidase B,2TMS,isomer #5	CC(NC(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C	4731.7	Semi standard non polar	33892256
Carboxypeptidase B,2TMS,isomer #5	CC(NC(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C	4332.1	Standard non polar	33892256
Carboxypeptidase B,2TMS,isomer #5	CC(NC(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C	6374.9	Standard polar	33892256
Carboxypeptidase B,2TMS,isomer #6	CC(NC(=O)CCC(=O)O)C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4727.4	Semi standard non polar	33892256
Carboxypeptidase B,2TMS,isomer #6	CC(NC(=O)CCC(=O)O)C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4329.8	Standard non polar	33892256
Carboxypeptidase B,2TMS,isomer #6	CC(NC(=O)CCC(=O)O)C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	6298.3	Standard polar	33892256
Carboxypeptidase B,3TMS,isomer #1	CC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	4675.4	Semi standard non polar	33892256
Carboxypeptidase B,3TMS,isomer #1	CC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	4368.4	Standard non polar	33892256
Carboxypeptidase B,3TMS,isomer #1	CC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	5966.2	Standard polar	33892256
Carboxypeptidase B,3TMS,isomer #2	CC(NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C	4681.2	Semi standard non polar	33892256
Carboxypeptidase B,3TMS,isomer #2	CC(NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C	4345.4	Standard non polar	33892256
Carboxypeptidase B,3TMS,isomer #2	CC(NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C	5952.5	Standard polar	33892256
Carboxypeptidase B,3TMS,isomer #3	CC(NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4668.6	Semi standard non polar	33892256
Carboxypeptidase B,3TMS,isomer #3	CC(NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4334.3	Standard non polar	33892256
Carboxypeptidase B,3TMS,isomer #3	CC(NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	5880.2	Standard polar	33892256
Carboxypeptidase B,3TMS,isomer #4	CC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C	4684.6	Semi standard non polar	33892256
Carboxypeptidase B,3TMS,isomer #4	CC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C	4406.7	Standard non polar	33892256
Carboxypeptidase B,3TMS,isomer #4	CC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C	5971.9	Standard polar	33892256
Carboxypeptidase B,4TMS,isomer #1	CC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	4660.2	Semi standard non polar	33892256
Carboxypeptidase B,4TMS,isomer #1	CC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	4403.4	Standard non polar	33892256
Carboxypeptidase B,4TMS,isomer #1	CC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	5601.1	Standard polar	33892256
Carboxypeptidase B,2TBDMS,isomer #1	CC(NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1	5181.2	Semi standard non polar	33892256
Carboxypeptidase B,2TBDMS,isomer #1	CC(NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1	4627.4	Standard non polar	33892256
Carboxypeptidase B,2TBDMS,isomer #1	CC(NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1	6258.5	Standard polar	33892256
Carboxypeptidase B,2TBDMS,isomer #2	CC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5139.7	Semi standard non polar	33892256
Carboxypeptidase B,2TBDMS,isomer #2	CC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4623.8	Standard non polar	33892256
Carboxypeptidase B,2TBDMS,isomer #2	CC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	6204.5	Standard polar	33892256
Carboxypeptidase B,2TBDMS,isomer #3	CC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5184.9	Semi standard non polar	33892256
Carboxypeptidase B,2TBDMS,isomer #3	CC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4600.6	Standard non polar	33892256
Carboxypeptidase B,2TBDMS,isomer #3	CC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	6194.6	Standard polar	33892256
Carboxypeptidase B,2TBDMS,isomer #4	CC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C	5169.7	Semi standard non polar	33892256
Carboxypeptidase B,2TBDMS,isomer #4	CC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C	4662.1	Standard non polar	33892256
Carboxypeptidase B,2TBDMS,isomer #4	CC(C(=O)N(C(C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C	6289.5	Standard polar	33892256
Carboxypeptidase B,2TBDMS,isomer #5	CC(NC(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5189.0	Semi standard non polar	33892256
Carboxypeptidase B,2TBDMS,isomer #5	CC(NC(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4630.0	Standard non polar	33892256
Carboxypeptidase B,2TBDMS,isomer #5	CC(NC(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	6264.7	Standard polar	33892256
Carboxypeptidase B,2TBDMS,isomer #6	CC(NC(=O)CCC(=O)O)C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5159.1	Semi standard non polar	33892256
Carboxypeptidase B,2TBDMS,isomer #6	CC(NC(=O)CCC(=O)O)C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4628.4	Standard non polar	33892256
Carboxypeptidase B,2TBDMS,isomer #6	CC(NC(=O)CCC(=O)O)C(=O)N(C(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6204.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxypeptidase B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxypeptidase B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxypeptidase B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxypeptidase B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxypeptidase B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxypeptidase B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxypeptidase B GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxypeptidase B GC-MS (TBDMS_1_4) - 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 - Carboxypeptidase B 10V, Positive-QTOF	splash10-0076-2661492000-1564617895e8308b0444	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxypeptidase B 20V, Positive-QTOF	splash10-0006-5950100000-190d3f8d25b67311cc9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxypeptidase B 40V, Positive-QTOF	splash10-00dl-9530000000-d0cb78f0315829bb05a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxypeptidase B 10V, Negative-QTOF	splash10-0600-0902473000-639e7cc4fe887d310a6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxypeptidase B 20V, Negative-QTOF	splash10-00di-1924220000-0ce99932a46aa58d56d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxypeptidase B 40V, Negative-QTOF	splash10-0fxy-5921000000-fbf00f571f89f50fb9f8	2016-08-03	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

FDB007303

KNApSAcK ID

Not Available

Chemspider ID

2538023

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hydrolase

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 Carboxypeptidase B (HMDB0258534)

MOL for HMDB0258534 (Carboxypeptidase B)

3D MOL for HMDB0258534 (Carboxypeptidase B)

3D SDF for HMDB0258534 (Carboxypeptidase B)

3D-SDF for HMDB0258534 (Carboxypeptidase B)

PDB for HMDB0258534 (Carboxypeptidase B)

3D PDB for HMDB0258534 (Carboxypeptidase B)

SMILES for HMDB0258534 (Carboxypeptidase B)

INCHI for HMDB0258534 (Carboxypeptidase B)

Structure for HMDB0258534 (Carboxypeptidase B)

3D Structure for HMDB0258534 (Carboxypeptidase B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra