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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:22 UTC

Update Date

2022-03-07 02:52:09 UTC

HMDB ID

HMDB0029429

Secondary Accession Numbers

HMDB29429

Metabolite Identification

Common Name

Malformin

Description

Malformin 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 Malformin.

Structure

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


  Mrv0541 02241221432D          

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M  END

HMDB0029429
     RDKit          3D
Malformin
 74 75  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241221432D          

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M  END
> <DATABASE_ID>
HMDB0029429

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C2CSSCC(NC1=O)C(=O)N2)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H39N5O5S2/c1-7-13(6)18-23(33)26-15-9-34-35-10-16(25-20(15)30)21(31)27-17(12(4)5)22(32)24-14(8-11(2)3)19(29)28-18/h11-18H,7-10H2,1-6H3,(H,24,32)(H,25,30)(H,26,33)(H,27,31)(H,28,29)

> <INCHI_KEY>
RNCGDQLZIATDOU-UHFFFAOYSA-N

> <FORMULA>
C23H39N5O5S2

> <MOLECULAR_WEIGHT>
529.716

> <EXACT_MASS>
529.239260763

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.75946943309722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(butan-2-yl)-7-(2-methylpropyl)-10-(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentaazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.5756127460000005

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.88822110866661

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.433240460036858

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979472993724264

> <JCHEM_POLAR_SURFACE_AREA>
145.5

> <JCHEM_REFRACTIVITY>
136.63

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-isopropyl-7-(2-methylpropyl)-4-(sec-butyl)-15,16-dithia-2,5,8,11,19-pentaazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029429
     RDKit          3D
Malformin
 74 75  0  0  0  0  0  0  0  0999 V2000
    4.8939    1.1024    2.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701    0.5813    1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -0.1144    1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376    0.8809    2.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960   -0.7758    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062    0.2317   -0.6070 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    0.5204   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    0.4104   -2.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634    0.9495   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    2.3555   -1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531    3.3483   -1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292    3.5664    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    4.6796   -1.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    0.1548   -1.6295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306    0.0425   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    0.1919   -2.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   -0.2311   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2554    0.8955    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3289    1.0327   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5561    2.1769    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -0.5335    1.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -1.8465    1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496   -2.2178    2.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686   -2.8472    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -4.0885    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -5.2386   -0.6732 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737   -4.1163   -2.3228 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -3.3701   -2.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -3.7487   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335   -2.9020   -0.9859 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936   -1.9460   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415   -2.0931    0.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521   -3.7551    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943   -4.2821    1.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713   -3.3719    0.8712 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178    2.1143    2.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952    1.1124    2.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339    0.4075    3.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    0.0238    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891    1.5379    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -0.9327    2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    1.8994    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810    0.7180    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    0.8998    3.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681   -1.1287    0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865    0.8228   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    0.9288    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    2.7363   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264    2.2161   -2.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867    3.1480   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    2.6676    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    4.3697    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384    3.8563    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471    5.5371   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    4.6750   -2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    4.7756   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -0.3961   -2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936   -1.1051   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732    0.5552    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779    1.7596   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5023   -0.0025   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2515    1.3884   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785    1.9972    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    2.6313    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891    2.9348   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903    0.2515    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -2.4180   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089   -4.5015    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4245   -3.9096   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -2.2507   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -3.6370   -3.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048   -4.8097   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938   -3.0509   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276   -3.4637    1.9041 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
  3  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
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 29 33  1  0
 33 34  2  0
 33 35  1  0
 31  5  1  0
 35 24  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 35 74  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       9.137  -2.619   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.747  -1.129   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.262  -0.721   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.166  -1.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.872   0.769   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.334   0.697   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.084  -0.822   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       3.899   1.258   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.817   2.353   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.279   2.443   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       0.256   3.593   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0       0.346   5.131   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       1.496   6.154   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.033   6.065   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.273   7.661   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.425   8.947   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       5.763   8.051   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       7.282   7.801   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.569   6.955   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.664   8.037   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       9.400   5.658   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       9.632   4.136   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.225   2.651   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.592   1.943   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       8.248   1.460   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      11.169   4.046   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.016   5.333   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.325   6.709   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.553   5.243   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.843   9.236   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.365   9.467   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.881  10.438   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       4.057   4.914   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       3.967   3.377   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.353   2.705   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   25                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   34                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   33                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   30                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    5                                                       
CONECT   26   22   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   18   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   14   34                                                       
CONECT   34   33    9   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

COMPND    HMDB0029429
HETATM    1  C1  UNL     1       4.894   1.102   2.646  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.270   0.581   1.343  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.967  -0.114   1.634  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.038   0.881   2.262  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.396  -0.776   0.413  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.206   0.232  -0.607  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.101   0.520  -1.385  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.253   0.410  -2.663  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.263   0.950  -0.947  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.447   2.355  -1.546  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.553   3.348  -1.092  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.529   3.566   0.383  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.183   4.680  -1.765  1.00  0.00           C  
HETATM   14  N2  UNL     1      -1.274   0.155  -1.630  1.00  0.00           N  
HETATM   15  C12 UNL     1      -2.631   0.043  -1.330  1.00  0.00           C  
HETATM   16  O2  UNL     1      -3.471   0.192  -2.296  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.287  -0.231  -0.040  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.255   0.896   0.319  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.329   1.033  -0.743  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.556   2.177   0.602  1.00  0.00           C  
HETATM   21  N3  UNL     1      -2.427  -0.533   1.056  1.00  0.00           N  
HETATM   22  C17 UNL     1      -1.992  -1.847   1.405  1.00  0.00           C  
HETATM   23  O3  UNL     1      -1.950  -2.218   2.609  1.00  0.00           O  
HETATM   24  C18 UNL     1      -1.569  -2.847   0.402  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.439  -4.088   0.364  1.00  0.00           C  
HETATM   26  S1  UNL     1      -1.433  -5.239  -0.673  1.00  0.00           S  
HETATM   27  S2  UNL     1      -0.774  -4.116  -2.323  1.00  0.00           S  
HETATM   28  C20 UNL     1       0.822  -3.370  -2.177  1.00  0.00           C  
HETATM   29  C21 UNL     1       1.659  -3.749  -1.010  1.00  0.00           C  
HETATM   30  N4  UNL     1       2.834  -2.902  -0.986  1.00  0.00           N  
HETATM   31  C22 UNL     1       3.194  -1.946  -0.034  1.00  0.00           C  
HETATM   32  O4  UNL     1       4.342  -2.093   0.519  1.00  0.00           O  
HETATM   33  C23 UNL     1       0.952  -3.755   0.280  1.00  0.00           C  
HETATM   34  O5  UNL     1       1.694  -4.282   1.147  1.00  0.00           O  
HETATM   35  N5  UNL     1      -0.271  -3.372   0.871  1.00  0.00           N  
HETATM   36  H1  UNL     1       4.518   2.114   2.899  1.00  0.00           H  
HETATM   37  H2  UNL     1       5.995   1.112   2.571  1.00  0.00           H  
HETATM   38  H3  UNL     1       4.534   0.408   3.438  1.00  0.00           H  
HETATM   39  H4  UNL     1       4.984   0.024   0.728  1.00  0.00           H  
HETATM   40  H5  UNL     1       4.089   1.538   0.763  1.00  0.00           H  
HETATM   41  H6  UNL     1       3.158  -0.933   2.416  1.00  0.00           H  
HETATM   42  H7  UNL     1       2.309   1.899   1.920  1.00  0.00           H  
HETATM   43  H8  UNL     1       0.981   0.718   2.066  1.00  0.00           H  
HETATM   44  H9  UNL     1       2.262   0.900   3.369  1.00  0.00           H  
HETATM   45  H10 UNL     1       1.368  -1.129   0.750  1.00  0.00           H  
HETATM   46  H11 UNL     1       3.086   0.823  -0.770  1.00  0.00           H  
HETATM   47  H12 UNL     1      -0.379   0.929   0.134  1.00  0.00           H  
HETATM   48  H13 UNL     1      -1.456   2.736  -1.306  1.00  0.00           H  
HETATM   49  H14 UNL     1      -0.426   2.216  -2.664  1.00  0.00           H  
HETATM   50  H15 UNL     1       1.587   3.148  -1.452  1.00  0.00           H  
HETATM   51  H16 UNL     1       0.194   2.668   0.915  1.00  0.00           H  
HETATM   52  H17 UNL     1      -0.224   4.370   0.627  1.00  0.00           H  
HETATM   53  H18 UNL     1       1.538   3.856   0.771  1.00  0.00           H  
HETATM   54  H19 UNL     1       0.647   5.537  -1.228  1.00  0.00           H  
HETATM   55  H20 UNL     1       0.430   4.675  -2.827  1.00  0.00           H  
HETATM   56  H21 UNL     1      -0.909   4.776  -1.649  1.00  0.00           H  
HETATM   57  H22 UNL     1      -0.892  -0.396  -2.461  1.00  0.00           H  
HETATM   58  H23 UNL     1      -3.994  -1.105  -0.259  1.00  0.00           H  
HETATM   59  H24 UNL     1      -4.773   0.555   1.248  1.00  0.00           H  
HETATM   60  H25 UNL     1      -5.078   1.760  -1.524  1.00  0.00           H  
HETATM   61  H26 UNL     1      -5.502  -0.002  -1.157  1.00  0.00           H  
HETATM   62  H27 UNL     1      -6.252   1.388  -0.236  1.00  0.00           H  
HETATM   63  H28 UNL     1      -2.478   1.997   0.720  1.00  0.00           H  
HETATM   64  H29 UNL     1      -3.953   2.631   1.556  1.00  0.00           H  
HETATM   65  H30 UNL     1      -3.689   2.935  -0.203  1.00  0.00           H  
HETATM   66  H31 UNL     1      -2.090   0.251   1.654  1.00  0.00           H  
HETATM   67  H32 UNL     1      -1.457  -2.418  -0.616  1.00  0.00           H  
HETATM   68  H33 UNL     1      -2.509  -4.501   1.390  1.00  0.00           H  
HETATM   69  H34 UNL     1      -3.424  -3.910  -0.106  1.00  0.00           H  
HETATM   70  H35 UNL     1       0.697  -2.251  -2.274  1.00  0.00           H  
HETATM   71  H36 UNL     1       1.419  -3.637  -3.100  1.00  0.00           H  
HETATM   72  H37 UNL     1       2.005  -4.810  -1.207  1.00  0.00           H  
HETATM   73  H38 UNL     1       3.494  -3.051  -1.812  1.00  0.00           H  
HETATM   74  H39 UNL     1      -0.328  -3.464   1.904  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4    5   41
CONECT    4   42   43   44
CONECT    5    6   31   45
CONECT    6    7   46
CONECT    7    8    8    9
CONECT    9   10   14   47
CONECT   10   11   48   49
CONECT   11   12   13   50
CONECT   12   51   52   53
CONECT   13   54   55   56
CONECT   14   15   57
CONECT   15   16   16   17
CONECT   17   18   21   58
CONECT   18   19   20   59
CONECT   19   60   61   62
CONECT   20   63   64   65
CONECT   21   22   66
CONECT   22   23   23   24
CONECT   24   25   35   67
CONECT   25   26   68   69
CONECT   26   27
CONECT   27   28
CONECT   28   29   70   71
CONECT   29   30   33   72
CONECT   30   31   73
CONECT   31   32   32
CONECT   33   34   34   35
CONECT   35   74
END

HMDB0029429
     RDKit          3D
Malformin
 74 75  0  0  0  0  0  0  0  0999 V2000
    4.8939    1.1024    2.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701    0.5813    1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -0.1144    1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376    0.8809    2.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960   -0.7758    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062    0.2317   -0.6070 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    0.5204   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    0.4104   -2.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634    0.9495   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    2.3555   -1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531    3.3483   -1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292    3.5664    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    4.6796   -1.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    0.1548   -1.6295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306    0.0425   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    0.1919   -2.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   -0.2311   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2554    0.8955    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3289    1.0327   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5561    2.1769    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -0.5335    1.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -1.8465    1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496   -2.2178    2.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686   -2.8472    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -4.0885    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -5.2386   -0.6732 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737   -4.1163   -2.3228 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -3.3701   -2.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -3.7487   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335   -2.9020   -0.9859 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936   -1.9460   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415   -2.0931    0.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521   -3.7551    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943   -4.2821    1.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713   -3.3719    0.8712 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178    2.1143    2.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952    1.1124    2.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339    0.4075    3.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    0.0238    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891    1.5379    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -0.9327    2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    1.8994    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810    0.7180    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    0.8998    3.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681   -1.1287    0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865    0.8228   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    0.9288    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    2.7363   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264    2.2161   -2.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867    3.1480   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    2.6676    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    4.3697    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384    3.8563    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471    5.5371   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    4.6750   -2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    4.7756   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -0.3961   -2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936   -1.1051   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732    0.5552    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779    1.7596   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5023   -0.0025   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2515    1.3884   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785    1.9972    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    2.6313    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891    2.9348   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903    0.2515    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -2.4180   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089   -4.5015    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4245   -3.9096   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -2.2507   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -3.6370   -3.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048   -4.8097   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938   -3.0509   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276   -3.4637    1.9041 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
  3  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
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 29 33  1  0
 33 34  2  0
 33 35  1  0
 31  5  1  0
 35 24  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 35 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Malformin a	HMDB
Malformin a1	HMDB
Malformins	HMDB
Cyclic(cys-cys-val-leu-ile)cyclic(1-2)-disulfide	HMDB
Malformins, (5-L-leu)-isomer	HMDB

Chemical Formula

C₂₃H₃₉N₅O₅S₂

Average Molecular Weight

529.716

Monoisotopic Molecular Weight

529.239260763

IUPAC Name

4-(butan-2-yl)-7-(2-methylpropyl)-10-(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentaazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone

Traditional Name

10-isopropyl-7-(2-methylpropyl)-4-(sec-butyl)-15,16-dithia-2,5,8,11,19-pentaazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone

CAS Registry Number

53571-13-4

SMILES

CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C2CSSCC(NC1=O)C(=O)N2)C(C)C

InChI Identifier

InChI=1S/C23H39N5O5S2/c1-7-13(6)18-23(33)26-15-9-34-35-10-16(25-20(15)30)21(31)27-17(12(4)5)22(32)24-14(8-11(2)3)19(29)28-18/h11-18H,7-10H2,1-6H3,(H,24,32)(H,25,30)(H,26,33)(H,27,31)(H,28,29)

InChI Key

RNCGDQLZIATDOU-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
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Carboxamide group
Lactam
Secondary carboxylic acid amide
Organic disulfide
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029429)
Cytoplasm (HMDB: HMDB0029429)

Source

Endogenous

Endogenous (HMDB: HMDB0029429)

Exogenous

Food

Food (HMDB: HMDB0029429)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	0 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	0.67	ALOGPS
logP	0.58	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	10.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.5 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.63 m³·mol⁻¹	ChemAxon
Polarizability	56.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	219.816	31661259
DarkChem	[M-H]-	212.488	31661259
DeepCCS	[M+H]+	228.84	30932474
DeepCCS	[M-H]-	226.482	30932474
DeepCCS	[M-2H]-	259.367	30932474
DeepCCS	[M+Na]+	234.933	30932474
AllCCS	[M+H]+	222.0	32859911
AllCCS	[M+H-H2O]+	220.6	32859911
AllCCS	[M+NH4]+	223.2	32859911
AllCCS	[M+Na]+	223.5	32859911
AllCCS	[M-H]-	205.1	32859911
AllCCS	[M+Na-2H]-	207.0	32859911
AllCCS	[M+HCOO]-	209.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Malformin	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C2CSSCC(NC1=O)C(=O)N2)C(C)C	5224.2	Standard polar	33892256
Malformin	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C2CSSCC(NC1=O)C(=O)N2)C(C)C	3805.9	Standard non polar	33892256
Malformin	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C2CSSCC(NC1=O)C(=O)N2)C(C)C	4293.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Malformin,1TMS,isomer #1	CCC(C)C1C(=O)NC2CSSCC(NC2=O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C	4131.0	Semi standard non polar	33892256
Malformin,1TMS,isomer #1	CCC(C)C1C(=O)NC2CSSCC(NC2=O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C	3790.7	Standard non polar	33892256
Malformin,1TMS,isomer #2	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C2CSSCC(NC1=O)C(=O)N2	4231.6	Semi standard non polar	33892256
Malformin,1TMS,isomer #2	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C2CSSCC(NC1=O)C(=O)N2	3785.0	Standard non polar	33892256
Malformin,1TMS,isomer #3	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CSSCC(NC1=O)C(=O)N2	4154.2	Semi standard non polar	33892256
Malformin,1TMS,isomer #3	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CSSCC(NC1=O)C(=O)N2	3782.7	Standard non polar	33892256
Malformin,1TMS,isomer #4	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C2CSSCC(C(=O)N2)N([Si](C)(C)C)C1=O	4155.5	Semi standard non polar	33892256
Malformin,1TMS,isomer #4	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C2CSSCC(C(=O)N2)N([Si](C)(C)C)C1=O	3826.1	Standard non polar	33892256
Malformin,1TMS,isomer #5	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C2CSSCC(NC1=O)C(=O)N2[Si](C)(C)C	4195.5	Semi standard non polar	33892256
Malformin,1TMS,isomer #5	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C2CSSCC(NC1=O)C(=O)N2[Si](C)(C)C	3817.8	Standard non polar	33892256
Malformin,2TMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C)C2CSSCC(NC2=O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C	3988.3	Semi standard non polar	33892256
Malformin,2TMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C)C2CSSCC(NC2=O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C	3893.4	Standard non polar	33892256
Malformin,2TMS,isomer #10	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C2CSSCC(C(=O)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O	4041.7	Semi standard non polar	33892256
Malformin,2TMS,isomer #10	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C2CSSCC(C(=O)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O	3936.1	Standard non polar	33892256
Malformin,2TMS,isomer #2	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C2=O	3996.8	Semi standard non polar	33892256
Malformin,2TMS,isomer #2	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C2=O	3906.3	Standard non polar	33892256
Malformin,2TMS,isomer #3	CCC(C)C1C(=O)NC2CSSCC(NC2=O)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C	3941.5	Semi standard non polar	33892256
Malformin,2TMS,isomer #3	CCC(C)C1C(=O)NC2CSSCC(NC2=O)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C	3879.4	Standard non polar	33892256
Malformin,2TMS,isomer #4	CCC(C)C1C(=O)NC2CSSCC(NC2=O)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C(CC(C)C)C(=O)N1[Si](C)(C)C	4035.4	Semi standard non polar	33892256
Malformin,2TMS,isomer #4	CCC(C)C1C(=O)NC2CSSCC(NC2=O)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C(CC(C)C)C(=O)N1[Si](C)(C)C	3851.2	Standard non polar	33892256
Malformin,2TMS,isomer #5	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CSSCC(NC1=O)C(=O)N2	4061.1	Semi standard non polar	33892256
Malformin,2TMS,isomer #5	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CSSCC(NC1=O)C(=O)N2	3867.8	Standard non polar	33892256
Malformin,2TMS,isomer #6	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C2CSSCC(C(=O)N2)N([Si](C)(C)C)C1=O	4054.5	Semi standard non polar	33892256
Malformin,2TMS,isomer #6	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C2CSSCC(C(=O)N2)N([Si](C)(C)C)C1=O	3911.8	Standard non polar	33892256
Malformin,2TMS,isomer #7	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C2CSSCC(NC1=O)C(=O)N2[Si](C)(C)C	4092.1	Semi standard non polar	33892256
Malformin,2TMS,isomer #7	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C2CSSCC(NC1=O)C(=O)N2[Si](C)(C)C	3909.6	Standard non polar	33892256
Malformin,2TMS,isomer #8	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CSSCC(C(=O)N2)N([Si](C)(C)C)C1=O	3991.3	Semi standard non polar	33892256
Malformin,2TMS,isomer #8	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CSSCC(C(=O)N2)N([Si](C)(C)C)C1=O	3898.6	Standard non polar	33892256
Malformin,2TMS,isomer #9	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CSSCC(NC1=O)C(=O)N2[Si](C)(C)C	3997.4	Semi standard non polar	33892256
Malformin,2TMS,isomer #9	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CSSCC(NC1=O)C(=O)N2[Si](C)(C)C	3892.8	Standard non polar	33892256
Malformin,3TMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C)C2CSSCC(C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C2=O	3939.8	Semi standard non polar	33892256
Malformin,3TMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C)C2CSSCC(C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C2=O	4018.8	Standard non polar	33892256
Malformin,3TMS,isomer #10	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CSSCC(C(=O)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O	3914.5	Semi standard non polar	33892256
Malformin,3TMS,isomer #10	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CSSCC(C(=O)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O	4016.5	Standard non polar	33892256
Malformin,3TMS,isomer #2	CCC(C)C1C(=O)N([Si](C)(C)C)C2CSSCC(NC2=O)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C	3875.7	Semi standard non polar	33892256
Malformin,3TMS,isomer #2	CCC(C)C1C(=O)N([Si](C)(C)C)C2CSSCC(NC2=O)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C	3996.0	Standard non polar	33892256
Malformin,3TMS,isomer #3	CCC(C)C1C(=O)N([Si](C)(C)C)C2CSSCC(NC2=O)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C(CC(C)C)C(=O)N1[Si](C)(C)C	3948.7	Semi standard non polar	33892256
Malformin,3TMS,isomer #3	CCC(C)C1C(=O)N([Si](C)(C)C)C2CSSCC(NC2=O)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C(CC(C)C)C(=O)N1[Si](C)(C)C	3974.9	Standard non polar	33892256
Malformin,3TMS,isomer #4	CCC(C)C1C(=O)NC2CSSCC(C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C2=O	3886.4	Semi standard non polar	33892256
Malformin,3TMS,isomer #4	CCC(C)C1C(=O)NC2CSSCC(C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C2=O	3996.2	Standard non polar	33892256
Malformin,3TMS,isomer #5	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C(CC(C)C)C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C2=O	3968.7	Semi standard non polar	33892256
Malformin,3TMS,isomer #5	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C(CC(C)C)C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C2=O	3983.4	Standard non polar	33892256
Malformin,3TMS,isomer #6	CCC(C)C1C(=O)NC2CSSCC(NC2=O)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C(CC(C)C)C(=O)N1[Si](C)(C)C	3951.8	Semi standard non polar	33892256
Malformin,3TMS,isomer #6	CCC(C)C1C(=O)NC2CSSCC(NC2=O)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C(CC(C)C)C(=O)N1[Si](C)(C)C	3952.8	Standard non polar	33892256
Malformin,3TMS,isomer #7	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CSSCC(C(=O)N2)N([Si](C)(C)C)C1=O	3957.6	Semi standard non polar	33892256
Malformin,3TMS,isomer #7	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CSSCC(C(=O)N2)N([Si](C)(C)C)C1=O	4004.2	Standard non polar	33892256
Malformin,3TMS,isomer #8	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CSSCC(NC1=O)C(=O)N2[Si](C)(C)C	3997.7	Semi standard non polar	33892256
Malformin,3TMS,isomer #8	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CSSCC(NC1=O)C(=O)N2[Si](C)(C)C	3991.5	Standard non polar	33892256
Malformin,3TMS,isomer #9	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C2CSSCC(C(=O)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O	3984.8	Semi standard non polar	33892256
Malformin,3TMS,isomer #9	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C2CSSCC(C(=O)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O	4031.9	Standard non polar	33892256
Malformin,4TMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C)C2CSSCC(C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C2=O	3849.4	Semi standard non polar	33892256
Malformin,4TMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C)C2CSSCC(C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C2=O	4121.5	Standard non polar	33892256
Malformin,4TMS,isomer #2	CCC(C)C1C(=O)N([Si](C)(C)C)C2CSSCC(C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C(CC(C)C)C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C2=O	3925.6	Semi standard non polar	33892256
Malformin,4TMS,isomer #2	CCC(C)C1C(=O)N([Si](C)(C)C)C2CSSCC(C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C(CC(C)C)C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C2=O	4109.5	Standard non polar	33892256
Malformin,4TMS,isomer #3	CCC(C)C1C(=O)N([Si](C)(C)C)C2CSSCC(NC2=O)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C(CC(C)C)C(=O)N1[Si](C)(C)C	3900.7	Semi standard non polar	33892256
Malformin,4TMS,isomer #3	CCC(C)C1C(=O)N([Si](C)(C)C)C2CSSCC(NC2=O)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C(CC(C)C)C(=O)N1[Si](C)(C)C	4077.6	Standard non polar	33892256
Malformin,4TMS,isomer #4	CCC(C)C1C(=O)NC2CSSCC(C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C(CC(C)C)C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C2=O	3947.3	Semi standard non polar	33892256
Malformin,4TMS,isomer #4	CCC(C)C1C(=O)NC2CSSCC(C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C(CC(C)C)C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C2=O	4077.8	Standard non polar	33892256
Malformin,4TMS,isomer #5	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CSSCC(C(=O)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O	3930.7	Semi standard non polar	33892256
Malformin,4TMS,isomer #5	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2CSSCC(C(=O)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O	4122.4	Standard non polar	33892256
Malformin,5TMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C)C2CSSCC(C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C(CC(C)C)C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C2=O	3911.5	Semi standard non polar	33892256
Malformin,5TMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C)C2CSSCC(C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C(CC(C)C)C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C2=O	4193.4	Standard non polar	33892256
Malformin,1TBDMS,isomer #1	CCC(C)C1C(=O)NC2CSSCC(NC2=O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4408.3	Semi standard non polar	33892256
Malformin,1TBDMS,isomer #1	CCC(C)C1C(=O)NC2CSSCC(NC2=O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4009.7	Standard non polar	33892256
Malformin,1TBDMS,isomer #2	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)NC(=O)C2CSSCC(NC1=O)C(=O)N2	4498.8	Semi standard non polar	33892256
Malformin,1TBDMS,isomer #2	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)NC(=O)C2CSSCC(NC1=O)C(=O)N2	4003.5	Standard non polar	33892256
Malformin,1TBDMS,isomer #3	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CSSCC(NC1=O)C(=O)N2	4439.0	Semi standard non polar	33892256
Malformin,1TBDMS,isomer #3	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CSSCC(NC1=O)C(=O)N2	4006.3	Standard non polar	33892256
Malformin,1TBDMS,isomer #4	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C2CSSCC(C(=O)N2)N([Si](C)(C)C(C)(C)C)C1=O	4432.1	Semi standard non polar	33892256
Malformin,1TBDMS,isomer #4	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C2CSSCC(C(=O)N2)N([Si](C)(C)C(C)(C)C)C1=O	4039.1	Standard non polar	33892256
Malformin,1TBDMS,isomer #5	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C2CSSCC(NC1=O)C(=O)N2[Si](C)(C)C(C)(C)C	4437.7	Semi standard non polar	33892256
Malformin,1TBDMS,isomer #5	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C2CSSCC(NC1=O)C(=O)N2[Si](C)(C)C(C)(C)C	4037.1	Standard non polar	33892256
Malformin,2TBDMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)C2CSSCC(NC2=O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4441.4	Semi standard non polar	33892256
Malformin,2TBDMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)C2CSSCC(NC2=O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4283.6	Standard non polar	33892256
Malformin,2TBDMS,isomer #10	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C2CSSCC(C(=O)N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4463.1	Semi standard non polar	33892256
Malformin,2TBDMS,isomer #10	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C2CSSCC(C(=O)N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4327.4	Standard non polar	33892256
Malformin,2TBDMS,isomer #2	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	4416.0	Semi standard non polar	33892256
Malformin,2TBDMS,isomer #2	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	4300.1	Standard non polar	33892256
Malformin,2TBDMS,isomer #3	CCC(C)C1C(=O)NC2CSSCC(NC2=O)C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4400.8	Semi standard non polar	33892256
Malformin,2TBDMS,isomer #3	CCC(C)C1C(=O)NC2CSSCC(NC2=O)C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4277.3	Standard non polar	33892256
Malformin,2TBDMS,isomer #4	CCC(C)C1C(=O)NC2CSSCC(NC2=O)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(CC(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4479.3	Semi standard non polar	33892256
Malformin,2TBDMS,isomer #4	CCC(C)C1C(=O)NC2CSSCC(NC2=O)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(CC(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4246.0	Standard non polar	33892256
Malformin,2TBDMS,isomer #5	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CSSCC(NC1=O)C(=O)N2	4541.0	Semi standard non polar	33892256
Malformin,2TBDMS,isomer #5	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CSSCC(NC1=O)C(=O)N2	4272.6	Standard non polar	33892256
Malformin,2TBDMS,isomer #6	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)NC(=O)C2CSSCC(C(=O)N2)N([Si](C)(C)C(C)(C)C)C1=O	4486.2	Semi standard non polar	33892256
Malformin,2TBDMS,isomer #6	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)NC(=O)C2CSSCC(C(=O)N2)N([Si](C)(C)C(C)(C)C)C1=O	4304.5	Standard non polar	33892256
Malformin,2TBDMS,isomer #7	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)NC(=O)C2CSSCC(NC1=O)C(=O)N2[Si](C)(C)C(C)(C)C	4500.9	Semi standard non polar	33892256
Malformin,2TBDMS,isomer #7	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)NC(=O)C2CSSCC(NC1=O)C(=O)N2[Si](C)(C)C(C)(C)C	4310.4	Standard non polar	33892256
Malformin,2TBDMS,isomer #8	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CSSCC(C(=O)N2)N([Si](C)(C)C(C)(C)C)C1=O	4445.7	Semi standard non polar	33892256
Malformin,2TBDMS,isomer #8	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CSSCC(C(=O)N2)N([Si](C)(C)C(C)(C)C)C1=O	4294.3	Standard non polar	33892256
Malformin,2TBDMS,isomer #9	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CSSCC(NC1=O)C(=O)N2[Si](C)(C)C(C)(C)C	4454.9	Semi standard non polar	33892256
Malformin,2TBDMS,isomer #9	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CSSCC(NC1=O)C(=O)N2[Si](C)(C)C(C)(C)C	4290.7	Standard non polar	33892256
Malformin,3TBDMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)C2CSSCC(C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	4520.2	Semi standard non polar	33892256
Malformin,3TBDMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)C2CSSCC(C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	4567.3	Standard non polar	33892256
Malformin,3TBDMS,isomer #10	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CSSCC(C(=O)N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4519.4	Semi standard non polar	33892256
Malformin,3TBDMS,isomer #10	CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CSSCC(C(=O)N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4563.4	Standard non polar	33892256
Malformin,3TBDMS,isomer #2	CCC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)C2CSSCC(NC2=O)C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4474.9	Semi standard non polar	33892256
Malformin,3TBDMS,isomer #2	CCC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)C2CSSCC(NC2=O)C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4541.6	Standard non polar	33892256
Malformin,3TBDMS,isomer #3	CCC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)C2CSSCC(NC2=O)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(CC(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4543.2	Semi standard non polar	33892256
Malformin,3TBDMS,isomer #3	CCC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)C2CSSCC(NC2=O)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(CC(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4515.4	Standard non polar	33892256
Malformin,3TBDMS,isomer #4	CCC(C)C1C(=O)NC2CSSCC(C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	4475.3	Semi standard non polar	33892256
Malformin,3TBDMS,isomer #4	CCC(C)C1C(=O)NC2CSSCC(C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)NC(CC(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	4552.5	Standard non polar	33892256
Malformin,3TBDMS,isomer #5	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(CC(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	4522.1	Semi standard non polar	33892256
Malformin,3TBDMS,isomer #5	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(CC(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	4539.0	Standard non polar	33892256
Malformin,3TBDMS,isomer #6	CCC(C)C1C(=O)NC2CSSCC(NC2=O)C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(CC(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4559.3	Semi standard non polar	33892256
Malformin,3TBDMS,isomer #6	CCC(C)C1C(=O)NC2CSSCC(NC2=O)C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(CC(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4501.2	Standard non polar	33892256
Malformin,3TBDMS,isomer #7	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CSSCC(C(=O)N2)N([Si](C)(C)C(C)(C)C)C1=O	4557.3	Semi standard non polar	33892256
Malformin,3TBDMS,isomer #7	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CSSCC(C(=O)N2)N([Si](C)(C)C(C)(C)C)C1=O	4547.3	Standard non polar	33892256
Malformin,3TBDMS,isomer #8	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CSSCC(NC1=O)C(=O)N2[Si](C)(C)C(C)(C)C	4598.0	Semi standard non polar	33892256
Malformin,3TBDMS,isomer #8	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2CSSCC(NC1=O)C(=O)N2[Si](C)(C)C(C)(C)C	4548.8	Standard non polar	33892256
Malformin,3TBDMS,isomer #9	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)NC(=O)C2CSSCC(C(=O)N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4542.4	Semi standard non polar	33892256
Malformin,3TBDMS,isomer #9	CCC(C)C1NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)NC(=O)C2CSSCC(C(=O)N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4584.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Malformin GC-MS (Non-derivatized) - 70eV, Positive	splash10-06r6-9000640000-7ade3a5b95d7d7cb4712	2017-09-01	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 - Malformin 10V, Positive-QTOF	splash10-00lr-0116090000-009493cc74205bd6e521	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malformin 20V, Positive-QTOF	splash10-03e9-2110490000-4ee83f0c6a3d1b099259	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malformin 40V, Positive-QTOF	splash10-03ka-9720000000-fbe5e08a4e20f1682e8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malformin 10V, Negative-QTOF	splash10-03fr-2100980000-413f1b9168abf1daffb3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malformin 20V, Negative-QTOF	splash10-01ox-5101920000-853bfa08f0eb52fa7b8f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malformin 40V, Negative-QTOF	splash10-0a4i-9200000000-c5aa74c54dc75c8069c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malformin 10V, Positive-QTOF	splash10-001i-0000090000-3f50a430ef5ec8f8b676	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malformin 20V, Positive-QTOF	splash10-001i-0000090000-3f50a430ef5ec8f8b676	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malformin 40V, Positive-QTOF	splash10-002f-3000930000-18b39defa05e58b8b478	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malformin 10V, Negative-QTOF	splash10-004i-0000090000-dfaa13bc89998bf7fe7f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malformin 20V, Negative-QTOF	splash10-004i-0000090000-dfaa13bc89998bf7fe7f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malformin 40V, Negative-QTOF	splash10-01si-1000920000-6a6bafbce0633b094c9e	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000531

KNApSAcK ID

C00015177

Chemspider ID

3865

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4005

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Malformin (HMDB0029429)

MOL for HMDB0029429 (Malformin)

3D MOL for HMDB0029429 (Malformin)

3D SDF for HMDB0029429 (Malformin)

3D-SDF for HMDB0029429 (Malformin)

PDB for HMDB0029429 (Malformin)

3D PDB for HMDB0029429 (Malformin)

SMILES for HMDB0029429 (Malformin)

INCHI for HMDB0029429 (Malformin)

Structure for HMDB0029429 (Malformin)

3D Structure for HMDB0029429 (Malformin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra