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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:24:01 UTC

Update Date

2021-09-26 23:00:42 UTC

HMDB ID

HMDB0249674

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carfilzomib

Description

Carfilzomib 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. Based on a literature review very few articles have been published on Carfilzomib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carfilzomib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carfilzomib 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

  Mrv1652309112108242D          

 52 55  0  0  0  0            999 V2000
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8999   -8.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124   -7.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8999   -9.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
M  END

HMDB0249674
     RDKit          3D
Carfilzomib
109112  0  0  0  0  0  0  0  0999 V2000
   -0.5738   -4.7173    3.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -3.2196    2.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -2.4904    4.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -3.0916    1.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -1.7481    1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -1.9488    0.8509 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041   -0.9758    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    0.0681    1.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968   -1.0908    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652   -0.9733   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -1.9952   -1.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739   -1.8557   -3.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   -1.0333   -4.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -0.8900   -5.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -1.6011   -6.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160   -2.4340   -5.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.5618   -4.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6920    0.0649    0.7853 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785   -0.1223    1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3538   -1.2859    1.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6390    1.0350    1.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0200    2.2739    1.7102 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8235    2.5958    2.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    3.5161    3.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    4.5021    3.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1974    3.9688    2.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9225    3.3789    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -1.0170    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -0.8495   -0.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -0.4763    1.0732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035    0.2684    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761    1.7322    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215    2.6714   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    3.2762   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181    4.1712   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080    4.5135   -2.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570    3.9371   -2.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396    3.0398   -1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -0.2239    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297   -1.1447    1.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335    0.1771   -0.6558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5076   -0.4305   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7994   -0.8819   -1.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0630   -1.5420   -2.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9646   -1.9400   -3.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3043   -0.6887   -2.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3454    0.6604   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2198    1.7457   -0.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2935    0.6351    1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7243    1.9695    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6269   -0.5436    1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4788   -0.1968    0.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -4.9357    3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -4.9516    3.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442   -5.2709    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -2.8695    2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -3.0783    4.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -2.2006    4.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6901   -3.4976    2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078   -3.7626    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794   -1.0879    2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -2.8135    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278   -2.0210    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787    0.0568   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9298   -1.8683   -1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -3.0089   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509   -0.4731   -3.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753   -0.2339   -5.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149   -1.4886   -7.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7245   -2.9742   -6.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -3.2116   -3.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220    1.0007    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7989    0.9745    3.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6374    1.0374    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736    1.6794    2.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0630    3.0366    1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551    4.0263    3.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2753    2.9874    4.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8208    3.0443    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0276    0.8950   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8047   -1.0067   -4.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0971   -1.2377   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1484    0.3280   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7169   -0.5857   -3.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5436    1.8659    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8467    2.3676    2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9569    2.6925    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1368   -1.5369    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0216   -0.4036    2.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
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M  END

  Mrv1652309112108242D          

 52 55  0  0  0  0            999 V2000
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    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249674

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)

> <INCHI_KEY>
BLMPQMFVWMYDKT-UHFFFAOYSA-N

> <FORMULA>
C40H57N5O7

> <MOLECULAR_WEIGHT>
719.924

> <EXACT_MASS>
719.425799195

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
78.92822189166867

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-N-(1-{[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamoyl}-2-phenylethyl)-2-{2-[2-(morpholin-4-yl)acetamido]-4-phenylbutanamido}pentanamide

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
4.197719256666664

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.396696916667963

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.913230144325482

> <JCHEM_PKA_STRONGEST_BASIC>
4.959066248050013

> <JCHEM_POLAR_SURFACE_AREA>
158.47

> <JCHEM_REFRACTIVITY>
198.01709999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carfilzomib

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249674
     RDKit          3D
Carfilzomib
109112  0  0  0  0  0  0  0  0999 V2000
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    3.3807    0.0681    1.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6390    1.0350    1.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8235    2.5958    2.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    3.5161    3.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0630   -1.5420   -2.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9646   -1.9400   -3.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2198    1.7457   -0.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7989    0.9745    3.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6374    1.0374    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736    1.6794    2.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0630    3.0366    1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551    4.0263    3.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2753    2.9874    4.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9398    4.7814    2.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544    3.1776    3.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.1846    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8208    3.0443    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825   -0.5629    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270    0.0642   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    1.9990    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775    1.9801    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    2.9979    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0336    4.6346   -0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2789    5.2298   -2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601    4.2286   -3.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    2.6010   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276    0.8950   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3648   -1.2351    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9686   -1.5725   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6654    0.0025   -2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2631   -2.4918   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8821   -2.4814   -4.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0704   -2.5812   -3.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8047   -1.0067   -4.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0971   -1.2377   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1484    0.3280   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7169   -0.5857   -3.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5436    1.8659    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8467    2.3676    2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9569    2.6925    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1368   -1.5369    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0216   -0.4036    2.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
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  9 18  1  0
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  5 28  1  0
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 51109  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.013 -14.990   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.530 -14.723   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.013 -17.350   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      14.670 -19.250   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.004 -16.940   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      18.672 -18.480   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      20.005 -20.790   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      22.673 -19.250   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      24.006 -16.940   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.340 -25.410   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.006 -26.180   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.673 -25.410   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      26.674 -18.480   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      28.007 -20.790   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      30.675 -19.250   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      32.008 -18.480   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      33.342 -19.250   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      33.342 -20.790   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   11                                             
CONECT    9    8   10                                                       
CONECT   10    9    8                                                       
CONECT   11    8                                                            
CONECT   12    5   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   15   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   34   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   47                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

COMPND    HMDB0249674
HETATM    1  C1  UNL     1      -0.574  -4.717   3.065  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.407  -3.220   2.740  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.363  -2.490   4.055  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.870  -3.092   1.999  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.296  -1.748   1.562  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.589  -1.949   0.851  1.00  0.00           N  
HETATM    7  C6  UNL     1       3.604  -0.976   0.942  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.381   0.068   1.655  1.00  0.00           O  
HETATM    9  C7  UNL     1       4.897  -1.091   0.273  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.865  -0.973  -1.223  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.021  -1.995  -1.903  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.074  -1.856  -3.392  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.184  -1.033  -4.019  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.187  -0.890  -5.387  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.116  -1.601  -6.119  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.016  -2.434  -5.463  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.995  -2.562  -4.096  1.00  0.00           C  
HETATM   18  N2  UNL     1       5.692   0.065   0.785  1.00  0.00           N  
HETATM   19  C16 UNL     1       6.878  -0.122   1.493  1.00  0.00           C  
HETATM   20  O2  UNL     1       7.354  -1.286   1.734  1.00  0.00           O  
HETATM   21  C17 UNL     1       7.639   1.035   1.994  1.00  0.00           C  
HETATM   22  N3  UNL     1       7.020   2.274   1.710  1.00  0.00           N  
HETATM   23  C18 UNL     1       5.824   2.596   2.403  1.00  0.00           C  
HETATM   24  C19 UNL     1       6.050   3.516   3.590  1.00  0.00           C  
HETATM   25  O3  UNL     1       6.969   4.502   3.352  1.00  0.00           O  
HETATM   26  C20 UNL     1       8.197   3.969   2.904  1.00  0.00           C  
HETATM   27  C21 UNL     1       7.923   3.379   1.538  1.00  0.00           C  
HETATM   28  C22 UNL     1       0.387  -1.017   0.660  1.00  0.00           C  
HETATM   29  O4  UNL     1       0.712  -0.849  -0.536  1.00  0.00           O  
HETATM   30  N4  UNL     1      -0.842  -0.476   1.073  1.00  0.00           N  
HETATM   31  C23 UNL     1      -1.704   0.268   0.117  1.00  0.00           C  
HETATM   32  C24 UNL     1      -1.476   1.732   0.353  1.00  0.00           C  
HETATM   33  C25 UNL     1      -2.221   2.671  -0.477  1.00  0.00           C  
HETATM   34  C26 UNL     1      -3.387   3.276  -0.022  1.00  0.00           C  
HETATM   35  C27 UNL     1      -4.118   4.171  -0.760  1.00  0.00           C  
HETATM   36  C28 UNL     1      -3.708   4.513  -2.026  1.00  0.00           C  
HETATM   37  C29 UNL     1      -2.557   3.937  -2.519  1.00  0.00           C  
HETATM   38  C30 UNL     1      -1.840   3.040  -1.756  1.00  0.00           C  
HETATM   39  C31 UNL     1      -3.056  -0.224   0.146  1.00  0.00           C  
HETATM   40  O5  UNL     1      -3.330  -1.145   1.003  1.00  0.00           O  
HETATM   41  N5  UNL     1      -4.133   0.177  -0.656  1.00  0.00           N  
HETATM   42  C32 UNL     1      -5.508  -0.431  -0.514  1.00  0.00           C  
HETATM   43  C33 UNL     1      -5.799  -0.882  -1.886  1.00  0.00           C  
HETATM   44  C34 UNL     1      -7.063  -1.542  -2.251  1.00  0.00           C  
HETATM   45  C35 UNL     1      -6.965  -1.940  -3.768  1.00  0.00           C  
HETATM   46  C36 UNL     1      -8.304  -0.689  -2.188  1.00  0.00           C  
HETATM   47  C37 UNL     1      -6.345   0.660  -0.028  1.00  0.00           C  
HETATM   48  O6  UNL     1      -6.220   1.746  -0.625  1.00  0.00           O  
HETATM   49  C38 UNL     1      -7.293   0.635   1.074  1.00  0.00           C  
HETATM   50  C39 UNL     1      -7.724   1.969   1.652  1.00  0.00           C  
HETATM   51  C40 UNL     1      -7.627  -0.544   1.848  1.00  0.00           C  
HETATM   52  O7  UNL     1      -8.479  -0.197   0.824  1.00  0.00           O  
HETATM   53  H1  UNL     1      -1.653  -4.936   3.221  1.00  0.00           H  
HETATM   54  H2  UNL     1       0.008  -4.952   3.952  1.00  0.00           H  
HETATM   55  H3  UNL     1      -0.244  -5.271   2.158  1.00  0.00           H  
HETATM   56  H4  UNL     1      -1.299  -2.870   2.180  1.00  0.00           H  
HETATM   57  H5  UNL     1       0.116  -3.078   4.870  1.00  0.00           H  
HETATM   58  H6  UNL     1      -1.361  -2.201   4.417  1.00  0.00           H  
HETATM   59  H7  UNL     1       0.293  -1.589   3.927  1.00  0.00           H  
HETATM   60  H8  UNL     1       1.690  -3.498   2.646  1.00  0.00           H  
HETATM   61  H9  UNL     1       0.908  -3.763   1.093  1.00  0.00           H  
HETATM   62  H10 UNL     1       1.579  -1.088   2.434  1.00  0.00           H  
HETATM   63  H11 UNL     1       2.709  -2.813   0.335  1.00  0.00           H  
HETATM   64  H12 UNL     1       5.428  -2.021   0.573  1.00  0.00           H  
HETATM   65  H13 UNL     1       4.479   0.057  -1.461  1.00  0.00           H  
HETATM   66  H14 UNL     1       5.911  -1.073  -1.620  1.00  0.00           H  
HETATM   67  H15 UNL     1       2.930  -1.868  -1.643  1.00  0.00           H  
HETATM   68  H16 UNL     1       4.301  -3.009  -1.594  1.00  0.00           H  
HETATM   69  H17 UNL     1       2.451  -0.473  -3.430  1.00  0.00           H  
HETATM   70  H18 UNL     1       2.475  -0.234  -5.880  1.00  0.00           H  
HETATM   71  H19 UNL     1       4.115  -1.489  -7.182  1.00  0.00           H  
HETATM   72  H20 UNL     1       5.725  -2.974  -6.058  1.00  0.00           H  
HETATM   73  H21 UNL     1       5.700  -3.212  -3.625  1.00  0.00           H  
HETATM   74  H22 UNL     1       5.322   1.001   0.577  1.00  0.00           H  
HETATM   75  H23 UNL     1       7.799   0.974   3.094  1.00  0.00           H  
HETATM   76  H24 UNL     1       8.637   1.037   1.467  1.00  0.00           H  
HETATM   77  H25 UNL     1       5.374   1.679   2.825  1.00  0.00           H  
HETATM   78  H26 UNL     1       5.063   3.037   1.710  1.00  0.00           H  
HETATM   79  H27 UNL     1       5.055   4.026   3.750  1.00  0.00           H  
HETATM   80  H28 UNL     1       6.275   2.987   4.524  1.00  0.00           H  
HETATM   81  H29 UNL     1       8.940   4.781   2.857  1.00  0.00           H  
HETATM   82  H30 UNL     1       8.554   3.178   3.615  1.00  0.00           H  
HETATM   83  H31 UNL     1       7.389   4.185   0.975  1.00  0.00           H  
HETATM   84  H32 UNL     1       8.821   3.044   1.024  1.00  0.00           H  
HETATM   85  H33 UNL     1      -1.182  -0.563   2.039  1.00  0.00           H  
HETATM   86  H34 UNL     1      -1.227   0.064  -0.889  1.00  0.00           H  
HETATM   87  H35 UNL     1      -1.665   1.999   1.438  1.00  0.00           H  
HETATM   88  H36 UNL     1      -0.378   1.980   0.244  1.00  0.00           H  
HETATM   89  H37 UNL     1      -3.704   2.998   0.986  1.00  0.00           H  
HETATM   90  H38 UNL     1      -5.034   4.635  -0.376  1.00  0.00           H  
HETATM   91  H39 UNL     1      -4.279   5.230  -2.638  1.00  0.00           H  
HETATM   92  H40 UNL     1      -2.260   4.229  -3.522  1.00  0.00           H  
HETATM   93  H41 UNL     1      -0.944   2.601  -2.164  1.00  0.00           H  
HETATM   94  H42 UNL     1      -4.028   0.895  -1.381  1.00  0.00           H  
HETATM   95  H43 UNL     1      -5.365  -1.235   0.227  1.00  0.00           H  
HETATM   96  H44 UNL     1      -4.969  -1.572  -2.263  1.00  0.00           H  
HETATM   97  H45 UNL     1      -5.665   0.002  -2.610  1.00  0.00           H  
HETATM   98  H46 UNL     1      -7.263  -2.492  -1.735  1.00  0.00           H  
HETATM   99  H47 UNL     1      -7.882  -2.481  -4.009  1.00  0.00           H  
HETATM  100  H48 UNL     1      -6.070  -2.581  -3.860  1.00  0.00           H  
HETATM  101  H49 UNL     1      -6.805  -1.007  -4.306  1.00  0.00           H  
HETATM  102  H50 UNL     1      -9.097  -1.238  -1.631  1.00  0.00           H  
HETATM  103  H51 UNL     1      -8.148   0.328  -1.829  1.00  0.00           H  
HETATM  104  H52 UNL     1      -8.717  -0.586  -3.220  1.00  0.00           H  
HETATM  105  H53 UNL     1      -8.544   1.866   2.367  1.00  0.00           H  
HETATM  106  H54 UNL     1      -6.847   2.368   2.198  1.00  0.00           H  
HETATM  107  H55 UNL     1      -7.957   2.693   0.839  1.00  0.00           H  
HETATM  108  H56 UNL     1      -7.137  -1.537   1.713  1.00  0.00           H  
HETATM  109  H57 UNL     1      -8.022  -0.404   2.864  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3    4   56
CONECT    3   57   58   59
CONECT    4    5   60   61
CONECT    5    6   28   62
CONECT    6    7   63
CONECT    7    8    8    9
CONECT    9   10   18   64
CONECT   10   11   65   66
CONECT   11   12   67   68
CONECT   12   13   13   17
CONECT   13   14   69
CONECT   14   15   15   70
CONECT   15   16   71
CONECT   16   17   17   72
CONECT   17   73
CONECT   18   19   74
CONECT   19   20   20   21
CONECT   21   22   75   76
CONECT   22   23   27
CONECT   23   24   77   78
CONECT   24   25   79   80
CONECT   25   26
CONECT   26   27   81   82
CONECT   27   83   84
CONECT   28   29   29   30
CONECT   30   31   85
CONECT   31   32   39   86
CONECT   32   33   87   88
CONECT   33   34   34   38
CONECT   34   35   89
CONECT   35   36   36   90
CONECT   36   37   91
CONECT   37   38   38   92
CONECT   38   93
CONECT   39   40   40   41
CONECT   41   42   94
CONECT   42   43   47   95
CONECT   43   44   96   97
CONECT   44   45   46   98
CONECT   45   99  100  101
CONECT   46  102  103  104
CONECT   47   48   48   49
CONECT   49   50   51   52
CONECT   50  105  106  107
CONECT   51   52  108  109
END

HMDB0249674
     RDKit          3D
Carfilzomib
109112  0  0  0  0  0  0  0  0999 V2000
   -0.5738   -4.7173    3.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -3.2196    2.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -2.4904    4.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -3.0916    1.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -1.7481    1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -1.9488    0.8509 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041   -0.9758    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    0.0681    1.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968   -1.0908    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652   -0.9733   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -1.9952   -1.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739   -1.8557   -3.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   -1.0333   -4.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -0.8900   -5.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -1.6011   -6.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160   -2.4340   -5.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.5618   -4.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6920    0.0649    0.7853 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785   -0.1223    1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3538   -1.2859    1.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6390    1.0350    1.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0200    2.2739    1.7102 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8235    2.5958    2.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    3.5161    3.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    4.5021    3.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1974    3.9688    2.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9225    3.3789    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -1.0170    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -0.8495   -0.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -0.4763    1.0732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035    0.2684    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761    1.7322    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215    2.6714   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    3.2762   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181    4.1712   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080    4.5135   -2.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570    3.9371   -2.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396    3.0398   -1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -0.2239    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297   -1.1447    1.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335    0.1771   -0.6558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5076   -0.4305   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7994   -0.8819   -1.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0630   -1.5420   -2.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9646   -1.9400   -3.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3043   -0.6887   -2.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3454    0.6604   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2198    1.7457   -0.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2935    0.6351    1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7243    1.9695    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6269   -0.5436    1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4788   -0.1968    0.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -4.9357    3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -4.9516    3.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442   -5.2709    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -2.8695    2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -3.0783    4.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -2.2006    4.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -1.5887    3.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -3.4976    2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078   -3.7626    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794   -1.0879    2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -2.8135    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278   -2.0210    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787    0.0568   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9107   -1.0727   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -1.8683   -1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -3.0089   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509   -0.4731   -3.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753   -0.2339   -5.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149   -1.4886   -7.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7245   -2.9742   -6.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -3.2116   -3.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220    1.0007    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7989    0.9745    3.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6374    1.0374    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0551    4.0263    3.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2753    2.9874    4.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5544    3.1776    3.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.1846    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8208    3.0443    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2270    0.0642   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    1.9990    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775    1.9801    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    2.9979    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0336    4.6346   -0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2789    5.2298   -2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601    4.2286   -3.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    2.6010   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276    0.8950   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3648   -1.2351    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9686   -1.5725   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6654    0.0025   -2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2631   -2.4918   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8821   -2.4814   -4.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0704   -2.5812   -3.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8047   -1.0067   -4.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0971   -1.2377   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1484    0.3280   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7169   -0.5857   -3.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5436    1.8659    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8467    2.3676    2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9569    2.6925    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1368   -1.5369    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0216   -0.4036    2.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  5 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 31 39  1  0
 39 40  2  0
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 41 42  1  0
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 44 46  1  0
 42 47  1  0
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 47 49  1  0
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 51 52  1  0
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 21 75  1  0
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 23 77  1  0
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 24 79  1  0
 24 80  1  0
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 27 83  1  0
 27 84  1  0
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 32 87  1  0
 32 88  1  0
 34 89  1  0
 35 90  1  0
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 37 92  1  0
 38 93  1  0
 41 94  1  0
 42 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 46103  1  0
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 50105  1  0
 50106  1  0
 50107  1  0
 51108  1  0
 51109  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(1-Hydroxy-2-{[1-hydroxy-2-(morpholin-4-yl)ethylidene]amino}-4-phenylbutylidene)amino]-4-methyl-N-(1-{[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}-2-phenylethyl)pentanimidate	HMDB

Chemical Formula

C₄₀H₅₇N₅O₇

Average Molecular Weight

719.924

Monoisotopic Molecular Weight

719.425799195

IUPAC Name

4-methyl-N-(1-{[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamoyl}-2-phenylethyl)-2-{2-[2-(morpholin-4-yl)acetamido]-4-phenylbutanamido}pentanamide

Traditional Name

carfilzomib

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1

InChI Identifier

InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)

InChI Key

BLMPQMFVWMYDKT-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
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Morpholine
N-acyl-amine
Fatty amide
Oxazinane
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Carboxamide group
Ketone
Secondary carboxylic acid amide
Oxacycle
Azacycle
Organoheterocyclic compound
Dialkyl ether
Oxirane
Ether
Carbonyl group
Organic oxygen compound
Organic oxide
Amine
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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 (HMDB: HMDB0249674)

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	3.21	ALOGPS
logP	4.2	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	4.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	158.47 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	198.02 m³·mol⁻¹	ChemAxon
Polarizability	78.93 Å³	ChemAxon
Number of Rings	4	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]+	266.617	30932474
DeepCCS	[M-H]-	264.793	30932474
DeepCCS	[M-2H]-	298.035	30932474
DeepCCS	[M+Na]+	272.223	30932474
AllCCS	[M+H]+	265.8	32859911
AllCCS	[M+H-H2O]+	265.3	32859911
AllCCS	[M+NH4]+	266.2	32859911
AllCCS	[M+Na]+	266.3	32859911
AllCCS	[M-H]-	231.5	32859911
AllCCS	[M+Na-2H]-	235.9	32859911
AllCCS	[M+HCOO]-	240.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carfilzomib	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1	4701.6	Standard polar	33892256
Carfilzomib	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1	3610.9	Standard non polar	33892256
Carfilzomib	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1	4940.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carfilzomib,1TMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)=C(O[Si](C)(C)C)C1(C)CO1	5113.8	Semi standard non polar	33892256
Carfilzomib,1TMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)=C(O[Si](C)(C)C)C1(C)CO1	4455.0	Standard non polar	33892256
Carfilzomib,1TMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)=C(O[Si](C)(C)C)C1(C)CO1	7017.7	Standard polar	33892256
Carfilzomib,1TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)N(C(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)[Si](C)(C)C)C(=O)C1(C)CO1	4938.5	Semi standard non polar	33892256
Carfilzomib,1TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)N(C(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)[Si](C)(C)C)C(=O)C1(C)CO1	4529.5	Standard non polar	33892256
Carfilzomib,1TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)N(C(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)[Si](C)(C)C)C(=O)C1(C)CO1	6919.4	Standard polar	33892256
Carfilzomib,1TMS,isomer #3	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)N(C(=O)CN1CCOCC1)[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1	4938.4	Semi standard non polar	33892256
Carfilzomib,1TMS,isomer #3	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)N(C(=O)CN1CCOCC1)[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1	4549.7	Standard non polar	33892256
Carfilzomib,1TMS,isomer #3	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)N(C(=O)CN1CCOCC1)[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1	6921.0	Standard polar	33892256
Carfilzomib,1TMS,isomer #4	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C	4984.5	Semi standard non polar	33892256
Carfilzomib,1TMS,isomer #4	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C	4540.6	Standard non polar	33892256
Carfilzomib,1TMS,isomer #4	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C	6916.4	Standard polar	33892256
Carfilzomib,1TMS,isomer #5	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C	5014.8	Semi standard non polar	33892256
Carfilzomib,1TMS,isomer #5	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C	4504.1	Standard non polar	33892256
Carfilzomib,1TMS,isomer #5	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C	6915.9	Standard polar	33892256
Carfilzomib,2TMS,isomer #1	CC(C)CC(=C(O[Si](C)(C)C)C1(C)CO1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)[Si](C)(C)C	4920.6	Semi standard non polar	33892256
Carfilzomib,2TMS,isomer #1	CC(C)CC(=C(O[Si](C)(C)C)C1(C)CO1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)[Si](C)(C)C	4207.2	Standard non polar	33892256
Carfilzomib,2TMS,isomer #1	CC(C)CC(=C(O[Si](C)(C)C)C1(C)CO1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)[Si](C)(C)C	6599.9	Standard polar	33892256
Carfilzomib,2TMS,isomer #10	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)[Si](C)(C)C	4842.4	Semi standard non polar	33892256
Carfilzomib,2TMS,isomer #10	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)[Si](C)(C)C	4557.3	Standard non polar	33892256
Carfilzomib,2TMS,isomer #10	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)N(C(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)[Si](C)(C)C	6532.9	Standard polar	33892256
Carfilzomib,2TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(C)C)NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)[Si](C)(C)C)=C(O[Si](C)(C)C)C1(C)CO1	4980.8	Semi standard non polar	33892256
Carfilzomib,2TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(C)C)NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)[Si](C)(C)C)=C(O[Si](C)(C)C)C1(C)CO1	4438.9	Standard non polar	33892256
Carfilzomib,2TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(C)C)NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)[Si](C)(C)C)=C(O[Si](C)(C)C)C1(C)CO1	6656.0	Standard polar	33892256
Carfilzomib,2TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)N(C(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)[Si](C)(C)C)=C(O[Si](C)(C)C)C1(C)CO1	4923.6	Semi standard non polar	33892256
Carfilzomib,2TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)N(C(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)[Si](C)(C)C)=C(O[Si](C)(C)C)C1(C)CO1	4435.7	Standard non polar	33892256
Carfilzomib,2TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)N(C(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)[Si](C)(C)C)=C(O[Si](C)(C)C)C1(C)CO1	6657.7	Standard polar	33892256
Carfilzomib,2TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(CCC1=CC=CC=C1)N(C(=O)CN1CCOCC1)[Si](C)(C)C)=C(O[Si](C)(C)C)C1(C)CO1	4936.9	Semi standard non polar	33892256
Carfilzomib,2TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(CCC1=CC=CC=C1)N(C(=O)CN1CCOCC1)[Si](C)(C)C)=C(O[Si](C)(C)C)C1(C)CO1	4437.7	Standard non polar	33892256
Carfilzomib,2TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(CCC1=CC=CC=C1)N(C(=O)CN1CCOCC1)[Si](C)(C)C)=C(O[Si](C)(C)C)C1(C)CO1	6658.8	Standard polar	33892256
Carfilzomib,2TMS,isomer #5	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)N(C(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)[Si](C)(C)C	4799.0	Semi standard non polar	33892256
Carfilzomib,2TMS,isomer #5	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)N(C(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)[Si](C)(C)C	4568.6	Standard non polar	33892256
Carfilzomib,2TMS,isomer #5	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C)N(C(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)[Si](C)(C)C	6525.4	Standard polar	33892256
Carfilzomib,2TMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(C)C)N(C(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)[Si](C)(C)C)[Si](C)(C)C)C(=O)C1(C)CO1	4801.9	Semi standard non polar	33892256
Carfilzomib,2TMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(C)C)N(C(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)[Si](C)(C)C)[Si](C)(C)C)C(=O)C1(C)CO1	4584.8	Standard non polar	33892256
Carfilzomib,2TMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(C)C)N(C(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)[Si](C)(C)C)[Si](C)(C)C)C(=O)C1(C)CO1	6535.8	Standard polar	33892256
Carfilzomib,2TMS,isomer #7	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)N(C(=O)C(CCC1=CC=CC=C1)N(C(=O)CN1CCOCC1)[Si](C)(C)C)[Si](C)(C)C)C(=O)C1(C)CO1	4783.7	Semi standard non polar	33892256
Carfilzomib,2TMS,isomer #7	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)N(C(=O)C(CCC1=CC=CC=C1)N(C(=O)CN1CCOCC1)[Si](C)(C)C)[Si](C)(C)C)C(=O)C1(C)CO1	4577.3	Standard non polar	33892256
Carfilzomib,2TMS,isomer #7	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)N(C(=O)C(CCC1=CC=CC=C1)N(C(=O)CN1CCOCC1)[Si](C)(C)C)[Si](C)(C)C)C(=O)C1(C)CO1	6540.1	Standard polar	33892256
Carfilzomib,2TMS,isomer #8	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)N(C(=O)CN1CCOCC1)[Si](C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C	4806.3	Semi standard non polar	33892256
Carfilzomib,2TMS,isomer #8	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)N(C(=O)CN1CCOCC1)[Si](C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C	4595.1	Standard non polar	33892256
Carfilzomib,2TMS,isomer #8	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)N(C(=O)CN1CCOCC1)[Si](C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C	6530.6	Standard polar	33892256
Carfilzomib,2TMS,isomer #9	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)N(C(=O)CN1CCOCC1)[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C	4818.5	Semi standard non polar	33892256
Carfilzomib,2TMS,isomer #9	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)N(C(=O)CN1CCOCC1)[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C	4565.6	Standard non polar	33892256
Carfilzomib,2TMS,isomer #9	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)N(C(=O)CN1CCOCC1)[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C	6528.2	Standard polar	33892256
Carfilzomib,1TBDMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1	5317.6	Semi standard non polar	33892256
Carfilzomib,1TBDMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1	4607.3	Standard non polar	33892256
Carfilzomib,1TBDMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)=C(O[Si](C)(C)C(C)(C)C)C1(C)CO1	6989.0	Standard polar	33892256
Carfilzomib,1TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)N(C(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)[Si](C)(C)C(C)(C)C)C(=O)C1(C)CO1	5159.3	Semi standard non polar	33892256
Carfilzomib,1TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)N(C(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)[Si](C)(C)C(C)(C)C)C(=O)C1(C)CO1	4670.3	Standard non polar	33892256
Carfilzomib,1TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)N(C(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)[Si](C)(C)C(C)(C)C)C(=O)C1(C)CO1	6845.3	Standard polar	33892256
Carfilzomib,1TBDMS,isomer #3	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)N(C(=O)CN1CCOCC1)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1	5158.9	Semi standard non polar	33892256
Carfilzomib,1TBDMS,isomer #3	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)N(C(=O)CN1CCOCC1)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1	4682.7	Standard non polar	33892256
Carfilzomib,1TBDMS,isomer #3	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)N(C(=O)CN1CCOCC1)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1	6843.5	Standard polar	33892256
Carfilzomib,1TBDMS,isomer #4	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C(C)(C)C	5208.8	Semi standard non polar	33892256
Carfilzomib,1TBDMS,isomer #4	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C(C)(C)C	4676.7	Standard non polar	33892256
Carfilzomib,1TBDMS,isomer #4	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C(C)(C)C	6842.7	Standard polar	33892256
Carfilzomib,1TBDMS,isomer #5	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C(C)(C)C	5225.1	Semi standard non polar	33892256
Carfilzomib,1TBDMS,isomer #5	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C(C)(C)C	4649.2	Standard non polar	33892256
Carfilzomib,1TBDMS,isomer #5	CC(C)CC(NC(=O)C(CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)C1(C)CO1)[Si](C)(C)C(C)(C)C	6848.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carfilzomib 10V, Positive-QTOF	splash10-00di-0111000900-6e30a9cdd21bcc2f2aef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carfilzomib 20V, Positive-QTOF	splash10-0h90-2932022500-faeb520ef8ccce50963f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carfilzomib 40V, Positive-QTOF	splash10-0ufr-1900000000-68c1374e84ea7c9d17df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carfilzomib 10V, Negative-QTOF	splash10-014i-0000000900-64f1770a91ba741996df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carfilzomib 20V, Negative-QTOF	splash10-014l-4413906700-b42370810480510ce900	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carfilzomib 40V, Negative-QTOF	splash10-03xu-5920102000-463cd533efa4e963cd60	2021-10-12	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

29786159

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Carfilzomib

METLIN ID

Not Available

PubChem Compound

73005958

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 Carfilzomib (HMDB0249674)

MOL for HMDB0249674 (Carfilzomib)

3D MOL for HMDB0249674 (Carfilzomib)

3D SDF for HMDB0249674 (Carfilzomib)

3D-SDF for HMDB0249674 (Carfilzomib)

PDB for HMDB0249674 (Carfilzomib)

3D PDB for HMDB0249674 (Carfilzomib)

SMILES for HMDB0249674 (Carfilzomib)

INCHI for HMDB0249674 (Carfilzomib)

Structure for HMDB0249674 (Carfilzomib)

3D Structure for HMDB0249674 (Carfilzomib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra