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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:36:51 UTC

Update Date

2021-09-26 23:02:05 UTC

HMDB ID

HMDB0250550

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cryptophycin 52

Description

Cryptophycin 52 belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review a significant number of articles have been published on Cryptophycin 52. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cryptophycin 52 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cryptophycin 52 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

  Mrv1652309112109372D          

 47 50  0  0  0  0            999 V2000
    3.8743    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 42 47  1  0  0  0  0
M  END

HMDB0250550
     RDKit          3D
Cryptophycin 52
 92 95  0  0  0  0  0  0  0  0999 V2000
    8.2474    3.7010    3.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112109372D          

 47 50  0  0  0  0            999 V2000
    3.8743    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0250550

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(Cl)C=C(CC2NC(=O)C=CCC(OC(=O)C(CC(C)C)OC(=O)C(C)(C)CNC2=O)C(C)C2OC2C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H45ClN2O8/c1-21(2)17-29-34(42)45-27(22(3)31-32(47-31)24-11-8-7-9-12-24)13-10-14-30(40)39-26(19-23-15-16-28(44-6)25(37)18-23)33(41)38-20-36(4,5)35(43)46-29/h7-12,14-16,18,21-22,26-27,29,31-32H,13,17,19-20H2,1-6H3,(H,38,41)(H,39,40)

> <INCHI_KEY>
LSXOBYNBRKOTIQ-UHFFFAOYSA-N

> <FORMULA>
C36H45ClN2O8

> <MOLECULAR_WEIGHT>
669.21

> <EXACT_MASS>
668.2864441

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
71.7468701084928

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
6.060163255333332

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.79366860378985

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.653474811383893

> <JCHEM_PKA_STRONGEST_BASIC>
-0.468668724536652

> <JCHEM_POLAR_SURFACE_AREA>
132.56

> <JCHEM_REFRACTIVITY>
176.76589999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250550
     RDKit          3D
Cryptophycin 52
 92 95  0  0  0  0  0  0  0  0999 V2000
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 31 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 39 83  1  0
 39 84  1  0
 39 85  1  0
 40 86  1  0
 40 87  1  0
 40 88  1  0
 41 89  1  0
 41 90  1  0
 42 91  1  0
 45 92  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       7.232   9.034   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.898   9.804   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.898  11.344   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.565   9.034   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.231   9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.231   8.264   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.565   7.494   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.897   7.494   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.564   8.264   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.564   9.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.770  10.574   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.770  12.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.104  12.884   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.437  12.114   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -2.104  14.424   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.770  15.194   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.564  14.424   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.564  12.884   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       1.897  15.194   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.231  14.424   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.231  12.884   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.565  12.114   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.898  12.884   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.565  10.574   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.339  13.953   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.711  13.308   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.770  16.734   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.104  17.504   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.437  16.734   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.771  17.504   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.771  19.044   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.437  19.814   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.104  19.044   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.105  19.814   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.105  21.354   0.000  0.00  0.00           C+0
HETATM   36 Cl   UNK     0      -6.105  16.734   0.000  0.00  0.00          Cl+0
HETATM   37  C   UNK     0      -0.770   7.494   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.104   8.264   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.770   5.954   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.540   4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334   2.310   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   24                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   37                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25   26                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    5                                                       
CONECT   25   21                                                            
CONECT   26   21                                                            
CONECT   27   16   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   31   35                                                       
CONECT   35   34                                                            
CONECT   36   30                                                            
CONECT   37    9   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   39                                                       
CONECT   42   40   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

COMPND    HMDB0250551
HETATM    1  C1  UNL     1       8.960  -3.366   1.625  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.661  -3.894   1.798  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.633  -3.344   1.017  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.875  -2.332   0.117  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.864  -1.794  -0.650  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.552  -2.239  -0.557  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.450  -1.671  -1.349  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.640  -0.598  -0.661  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.999  -1.091   0.543  1.00  0.00           N  
HETATM   10  C8  UNL     1       0.971  -2.042   0.638  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.721  -2.448   1.837  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.155  -2.636  -0.401  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.679  -2.041  -1.219  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.012  -0.613  -1.304  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.379  -0.233  -0.827  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.433  -1.260  -1.072  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.514  -1.494  -2.580  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.786  -0.694  -0.667  1.00  0.00           C  
HETATM   19  O3  UNL     1      -4.979  -0.297   0.652  1.00  0.00           O  
HETATM   20  C16 UNL     1      -5.767  -1.435   0.055  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.523  -2.640   0.844  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.256  -3.856   0.268  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.033  -4.954   1.064  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.070  -4.863   2.437  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.338  -3.647   3.033  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.560  -2.553   2.214  1.00  0.00           C  
HETATM   27  O4  UNL     1      -2.307   0.201   0.529  1.00  0.00           O  
HETATM   28  C23 UNL     1      -1.798   1.465   0.883  1.00  0.00           C  
HETATM   29  O5  UNL     1      -0.979   1.485   1.835  1.00  0.00           O  
HETATM   30  C24 UNL     1      -2.166   2.713   0.215  1.00  0.00           C  
HETATM   31  C25 UNL     1      -2.761   3.674   1.219  1.00  0.00           C  
HETATM   32  C26 UNL     1      -1.923   4.089   2.354  1.00  0.00           C  
HETATM   33  C27 UNL     1      -2.792   5.064   3.186  1.00  0.00           C  
HETATM   34  C28 UNL     1      -0.751   4.920   1.863  1.00  0.00           C  
HETATM   35  O6  UNL     1      -1.292   3.266  -0.668  1.00  0.00           O  
HETATM   36  C29 UNL     1      -0.367   2.978  -1.578  1.00  0.00           C  
HETATM   37  O7  UNL     1      -0.500   2.410  -2.726  1.00  0.00           O  
HETATM   38  C30 UNL     1       1.080   3.336  -1.313  1.00  0.00           C  
HETATM   39  C31 UNL     1       1.200   4.812  -1.003  1.00  0.00           C  
HETATM   40  C32 UNL     1       1.940   3.103  -2.565  1.00  0.00           C  
HETATM   41  C33 UNL     1       1.697   2.483  -0.249  1.00  0.00           C  
HETATM   42  N2  UNL     1       3.003   1.958  -0.598  1.00  0.00           N  
HETATM   43  C34 UNL     1       3.438   0.632  -0.362  1.00  0.00           C  
HETATM   44  O8  UNL     1       4.613   0.546   0.150  1.00  0.00           O  
HETATM   45  C35 UNL     1       4.324  -3.251   0.346  1.00  0.00           C  
HETATM   46  C36 UNL     1       5.337  -3.806   1.129  1.00  0.00           C  
HETATM   47 CL1  UNL     1       4.998  -5.094   2.270  1.00  0.00          CL  
HETATM   48  H1  UNL     1       9.681  -3.860   2.316  1.00  0.00           H  
HETATM   49  H2  UNL     1       9.244  -3.480   0.572  1.00  0.00           H  
HETATM   50  H3  UNL     1       8.874  -2.265   1.842  1.00  0.00           H  
HETATM   51  H4  UNL     1       7.907  -1.979   0.043  1.00  0.00           H  
HETATM   52  H5  UNL     1       6.143  -1.026  -1.335  1.00  0.00           H  
HETATM   53  H6  UNL     1       3.834  -1.296  -2.345  1.00  0.00           H  
HETATM   54  H7  UNL     1       2.711  -2.466  -1.654  1.00  0.00           H  
HETATM   55  H8  UNL     1       1.890  -0.282  -1.422  1.00  0.00           H  
HETATM   56  H9  UNL     1       2.396  -0.646   1.431  1.00  0.00           H  
HETATM   57  H10 UNL     1       0.208  -3.748  -0.553  1.00  0.00           H  
HETATM   58  H11 UNL     1      -1.212  -2.673  -1.958  1.00  0.00           H  
HETATM   59  H12 UNL     1      -0.296  -0.071  -0.657  1.00  0.00           H  
HETATM   60  H13 UNL     1      -0.847  -0.263  -2.344  1.00  0.00           H  
HETATM   61  H14 UNL     1      -2.644   0.711  -1.395  1.00  0.00           H  
HETATM   62  H15 UNL     1      -3.275  -2.199  -0.530  1.00  0.00           H  
HETATM   63  H16 UNL     1      -3.559  -2.562  -2.836  1.00  0.00           H  
HETATM   64  H17 UNL     1      -2.605  -1.083  -3.087  1.00  0.00           H  
HETATM   65  H18 UNL     1      -4.364  -0.921  -3.034  1.00  0.00           H  
HETATM   66  H19 UNL     1      -5.145   0.070  -1.404  1.00  0.00           H  
HETATM   67  H20 UNL     1      -6.836  -1.150  -0.032  1.00  0.00           H  
HETATM   68  H21 UNL     1      -5.222  -3.956  -0.836  1.00  0.00           H  
HETATM   69  H22 UNL     1      -4.817  -5.923   0.575  1.00  0.00           H  
HETATM   70  H23 UNL     1      -4.884  -5.765   3.043  1.00  0.00           H  
HETATM   71  H24 UNL     1      -5.373  -3.560   4.117  1.00  0.00           H  
HETATM   72  H25 UNL     1      -5.768  -1.617   2.711  1.00  0.00           H  
HETATM   73  H26 UNL     1      -3.113   2.423  -0.388  1.00  0.00           H  
HETATM   74  H27 UNL     1      -3.710   3.226   1.640  1.00  0.00           H  
HETATM   75  H28 UNL     1      -3.127   4.612   0.706  1.00  0.00           H  
HETATM   76  H29 UNL     1      -1.594   3.281   3.034  1.00  0.00           H  
HETATM   77  H30 UNL     1      -3.344   5.683   2.447  1.00  0.00           H  
HETATM   78  H31 UNL     1      -2.192   5.625   3.897  1.00  0.00           H  
HETATM   79  H32 UNL     1      -3.552   4.418   3.684  1.00  0.00           H  
HETATM   80  H33 UNL     1       0.127   4.240   1.871  1.00  0.00           H  
HETATM   81  H34 UNL     1      -0.577   5.738   2.575  1.00  0.00           H  
HETATM   82  H35 UNL     1      -1.004   5.299   0.872  1.00  0.00           H  
HETATM   83  H36 UNL     1       1.875   5.281  -1.714  1.00  0.00           H  
HETATM   84  H37 UNL     1       1.507   4.968   0.059  1.00  0.00           H  
HETATM   85  H38 UNL     1       0.190   5.278  -1.191  1.00  0.00           H  
HETATM   86  H39 UNL     1       2.290   2.071  -2.552  1.00  0.00           H  
HETATM   87  H40 UNL     1       1.317   3.281  -3.477  1.00  0.00           H  
HETATM   88  H41 UNL     1       2.776   3.816  -2.523  1.00  0.00           H  
HETATM   89  H42 UNL     1       1.099   1.659   0.117  1.00  0.00           H  
HETATM   90  H43 UNL     1       1.873   3.163   0.637  1.00  0.00           H  
HETATM   91  H44 UNL     1       3.661   2.662  -1.060  1.00  0.00           H  
HETATM   92  H45 UNL     1       3.313  -3.663   0.474  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3
CONECT    3    4    4   46
CONECT    4    5   51
CONECT    5    6    6   52
CONECT    6    7   45
CONECT    7    8   53   54
CONECT    8    9   43   55
CONECT    9   10   56
CONECT   10   11   11   12
CONECT   12   13   13   57
CONECT   13   14   58
CONECT   14   15   59   60
CONECT   15   16   27   61
CONECT   16   17   18   62
CONECT   17   63   64   65
CONECT   18   19   20   66
CONECT   19   20
CONECT   20   21   67
CONECT   21   22   22   26
CONECT   22   23   68
CONECT   23   24   24   69
CONECT   24   25   70
CONECT   25   26   26   71
CONECT   26   72
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   35   73
CONECT   31   32   74   75
CONECT   32   33   34   76
CONECT   33   77   78   79
CONECT   34   80   81   82
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   39   40   41
CONECT   39   83   84   85
CONECT   40   86   87   88
CONECT   41   42   89   90
CONECT   42   43   91
CONECT   43   44   44
CONECT   45   46   46   92
CONECT   46   47
END

HMDB0250550
     RDKit          3D
Cryptophycin 52
 92 95  0  0  0  0  0  0  0  0999 V2000
    8.2474    3.7010    3.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9891    2.3693    2.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0199    2.0228    1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402    2.9668    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929    2.5800    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937    1.2433   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685    0.8451   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    0.5593   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    1.7695    0.1130 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042    2.8285   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    4.0237   -0.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    2.6582   -1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    1.9944   -1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049    1.3219    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    0.1091   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572    0.0602    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038    0.0334    2.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7763    1.1364    1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989    1.1035   -0.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022    2.3236    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159    3.3344    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7563    3.9728    2.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6691    4.9077    2.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7524    5.1825    1.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9468    4.5605    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0206    3.6334    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210   -0.0027   -1.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -1.1474   -1.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703   -1.2333   -2.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -2.3617   -1.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191   -3.2991   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   -3.7523   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361   -4.4781   -2.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1111   -4.6915   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437   -1.8806   -1.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159   -2.1647   -2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -1.6835   -3.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141   -3.1204   -1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538   -3.4251    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557   -4.4173   -2.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416   -2.6250   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -1.8695    0.1067 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266   -0.5819    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -0.3972    1.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    0.3347    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8655    0.6748    1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8778   -0.5098    2.2209 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2108    4.4100    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5630    3.9907    3.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3025    3.7238    3.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3867    3.9997    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768    3.3201   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.0359   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    1.7331   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    0.4224   -1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    1.8803    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957    3.1390   -2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984    1.9327   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330    2.1175    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    1.0626    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898   -0.7805    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364   -0.9074    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1057   -0.6256    2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335   -0.4461    3.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    1.0425    2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456    0.9342    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043    2.6977   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745    3.7126    2.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5085    5.3927    3.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4785    5.8933    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8204    4.8037   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1276    3.1220   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837   -2.9042   -2.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134   -4.2362   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -2.8846    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660   -2.9176   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156   -5.4273   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101   -4.7551   -2.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161   -3.8295   -3.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -5.3210    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735   -4.1741    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8823   -5.3540   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759   -4.4265    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -2.7233    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884   -3.5125    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073   -5.1230   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -4.8588   -2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211   -4.1888   -3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653   -2.0397   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886   -3.4992   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7520   -2.3346    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -0.7069    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
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 15 16  1  0
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 16 18  1  0
 18 19  1  0
 19 20  1  0
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 22 23  1  0
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  6 45  1  0
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 26 21  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  5 52  1  0
  7 53  1  0
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 40 88  1  0
 41 89  1  0
 41 90  1  0
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 45 92  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₆H₄₅ClN₂O₈

Average Molecular Weight

669.21

Monoisotopic Molecular Weight

668.2864441

IUPAC Name

10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

Traditional Name

10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

CAS Registry Number

Not Available

SMILES

COC1=C(Cl)C=C(CC2NC(=O)C=CCC(OC(=O)C(CC(C)C)OC(=O)C(C)(C)CNC2=O)C(C)C2OC2C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C36H45ClN2O8/c1-21(2)17-29-34(42)45-27(22(3)31-32(47-31)24-11-8-7-9-12-24)13-10-14-30(40)39-26(19-23-15-16-28(44-6)25(37)18-23)33(41)38-20-36(4,5)35(43)46-29/h7-12,14-16,18,21-22,26-27,29,31-32H,13,17,19-20H2,1-6H3,(H,38,41)(H,39,40)

InChI Key

LSXOBYNBRKOTIQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Lactam
Lactone
Oxacycle
Carboxylic acid derivative
Azacycle
Dialkyl ether
Organoheterocyclic compound
Oxirane
Ether
Organic oxygen compound
Organochloride
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Organohalogen compound
Organopnictogen compound
Organooxygen 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 (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.93	ALOGPS
logP	6.06	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-0.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	132.56 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	176.77 m³·mol⁻¹	ChemAxon
Polarizability	71.75 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]+	239.368	30932474
DeepCCS	[M-H]-	237.484	30932474
DeepCCS	[M-2H]-	270.725	30932474
DeepCCS	[M+Na]+	245.108	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cryptophycin 52,1TMS,isomer #1	COC1=CC=C(CC2C(=O)NCC(C)(C)C(=O)OC(CC(C)C)C(=O)OC(C(C)C3OC3C3=CC=CC=C3)CC=CC(=O)N2[Si](C)(C)C)C=C1Cl	4859.2	Semi standard non polar	33892256
Cryptophycin 52,1TMS,isomer #1	COC1=CC=C(CC2C(=O)NCC(C)(C)C(=O)OC(CC(C)C)C(=O)OC(C(C)C3OC3C3=CC=CC=C3)CC=CC(=O)N2[Si](C)(C)C)C=C1Cl	3968.4	Standard non polar	33892256
Cryptophycin 52,1TMS,isomer #1	COC1=CC=C(CC2C(=O)NCC(C)(C)C(=O)OC(CC(C)C)C(=O)OC(C(C)C3OC3C3=CC=CC=C3)CC=CC(=O)N2[Si](C)(C)C)C=C1Cl	6401.8	Standard polar	33892256
Cryptophycin 52,1TMS,isomer #2	COC1=CC=C(CC2NC(=O)C=CCC(C(C)C3OC3C3=CC=CC=C3)OC(=O)C(CC(C)C)OC(=O)C(C)(C)CN([Si](C)(C)C)C2=O)C=C1Cl	4960.0	Semi standard non polar	33892256
Cryptophycin 52,1TMS,isomer #2	COC1=CC=C(CC2NC(=O)C=CCC(C(C)C3OC3C3=CC=CC=C3)OC(=O)C(CC(C)C)OC(=O)C(C)(C)CN([Si](C)(C)C)C2=O)C=C1Cl	4227.0	Standard non polar	33892256
Cryptophycin 52,1TMS,isomer #2	COC1=CC=C(CC2NC(=O)C=CCC(C(C)C3OC3C3=CC=CC=C3)OC(=O)C(CC(C)C)OC(=O)C(C)(C)CN([Si](C)(C)C)C2=O)C=C1Cl	7092.3	Standard polar	33892256
Cryptophycin 52,2TMS,isomer #1	COC1=CC=C(CC2C(=O)N([Si](C)(C)C)CC(C)(C)C(=O)OC(CC(C)C)C(=O)OC(C(C)C3OC3C3=CC=CC=C3)CC=CC(=O)N2[Si](C)(C)C)C=C1Cl	4661.2	Semi standard non polar	33892256
Cryptophycin 52,2TMS,isomer #1	COC1=CC=C(CC2C(=O)N([Si](C)(C)C)CC(C)(C)C(=O)OC(CC(C)C)C(=O)OC(C(C)C3OC3C3=CC=CC=C3)CC=CC(=O)N2[Si](C)(C)C)C=C1Cl	3969.7	Standard non polar	33892256
Cryptophycin 52,2TMS,isomer #1	COC1=CC=C(CC2C(=O)N([Si](C)(C)C)CC(C)(C)C(=O)OC(CC(C)C)C(=O)OC(C(C)C3OC3C3=CC=CC=C3)CC=CC(=O)N2[Si](C)(C)C)C=C1Cl	6047.8	Standard polar	33892256
Cryptophycin 52,1TBDMS,isomer #1	COC1=CC=C(CC2C(=O)NCC(C)(C)C(=O)OC(CC(C)C)C(=O)OC(C(C)C3OC3C3=CC=CC=C3)CC=CC(=O)N2[Si](C)(C)C(C)(C)C)C=C1Cl	5087.5	Semi standard non polar	33892256
Cryptophycin 52,1TBDMS,isomer #1	COC1=CC=C(CC2C(=O)NCC(C)(C)C(=O)OC(CC(C)C)C(=O)OC(C(C)C3OC3C3=CC=CC=C3)CC=CC(=O)N2[Si](C)(C)C(C)(C)C)C=C1Cl	4111.9	Standard non polar	33892256
Cryptophycin 52,1TBDMS,isomer #1	COC1=CC=C(CC2C(=O)NCC(C)(C)C(=O)OC(CC(C)C)C(=O)OC(C(C)C3OC3C3=CC=CC=C3)CC=CC(=O)N2[Si](C)(C)C(C)(C)C)C=C1Cl	6405.6	Standard polar	33892256
Cryptophycin 52,1TBDMS,isomer #2	COC1=CC=C(CC2NC(=O)C=CCC(C(C)C3OC3C3=CC=CC=C3)OC(=O)C(CC(C)C)OC(=O)C(C)(C)CN([Si](C)(C)C(C)(C)C)C2=O)C=C1Cl	5172.0	Semi standard non polar	33892256
Cryptophycin 52,1TBDMS,isomer #2	COC1=CC=C(CC2NC(=O)C=CCC(C(C)C3OC3C3=CC=CC=C3)OC(=O)C(CC(C)C)OC(=O)C(C)(C)CN([Si](C)(C)C(C)(C)C)C2=O)C=C1Cl	4379.6	Standard non polar	33892256
Cryptophycin 52,1TBDMS,isomer #2	COC1=CC=C(CC2NC(=O)C=CCC(C(C)C3OC3C3=CC=CC=C3)OC(=O)C(CC(C)C)OC(=O)C(C)(C)CN([Si](C)(C)C(C)(C)C)C2=O)C=C1Cl	7135.4	Standard polar	33892256
Cryptophycin 52,2TBDMS,isomer #1	COC1=CC=C(CC2C(=O)N([Si](C)(C)C(C)(C)C)CC(C)(C)C(=O)OC(CC(C)C)C(=O)OC(C(C)C3OC3C3=CC=CC=C3)CC=CC(=O)N2[Si](C)(C)C(C)(C)C)C=C1Cl	5113.1	Semi standard non polar	33892256
Cryptophycin 52,2TBDMS,isomer #1	COC1=CC=C(CC2C(=O)N([Si](C)(C)C(C)(C)C)CC(C)(C)C(=O)OC(CC(C)C)C(=O)OC(C(C)C3OC3C3=CC=CC=C3)CC=CC(=O)N2[Si](C)(C)C(C)(C)C)C=C1Cl	4252.2	Standard non polar	33892256
Cryptophycin 52,2TBDMS,isomer #1	COC1=CC=C(CC2C(=O)N([Si](C)(C)C(C)(C)C)CC(C)(C)C(=O)OC(CC(C)C)C(=O)OC(C(C)C3OC3C3=CC=CC=C3)CC=CC(=O)N2[Si](C)(C)C(C)(C)C)C=C1Cl	6048.9	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 - Cryptophycin 52 10V, Positive-QTOF	splash10-014i-0700029000-397b033b764058dabba3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptophycin 52 20V, Positive-QTOF	splash10-014i-2900013000-60305745b6f328740cff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptophycin 52 40V, Positive-QTOF	splash10-0006-9400001000-494fba11549dff6d6f80	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptophycin 52 10V, Negative-QTOF	splash10-014i-1300029000-2ee9c5540f9cebefea66	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptophycin 52 20V, Negative-QTOF	splash10-014i-2500059000-90cd548cf00ea5e4af98	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptophycin 52 40V, Negative-QTOF	splash10-001i-9300011000-936d05a78accb88dbc75	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73170069

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 Cryptophycin 52 (HMDB0250550)

MOL for HMDB0250550 (Cryptophycin 52)

3D MOL for HMDB0250550 (Cryptophycin 52)

3D SDF for HMDB0250550 (Cryptophycin 52)

3D-SDF for HMDB0250550 (Cryptophycin 52)

PDB for HMDB0250550 (Cryptophycin 52)

3D PDB for HMDB0250550 (Cryptophycin 52)

SMILES for HMDB0250550 (Cryptophycin 52)

INCHI for HMDB0250550 (Cryptophycin 52)

Structure for HMDB0250550 (Cryptophycin 52)

3D Structure for HMDB0250550 (Cryptophycin 52)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra