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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:22:55 UTC

Update Date

2021-09-26 22:59:28 UTC

HMDB ID

HMDB0248919

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Becatecarin

Description

Becatecarin, also known as XL119 compound or deae-RBM, belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole. Based on a literature review a significant number of articles have been published on Becatecarin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Becatecarin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Becatecarin 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


  Mrv1652309112105232D          

 46 52  0  0  0  0            999 V2000
    4.5291    6.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    5.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146    4.9661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    5.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    6.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146    4.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    2.9036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0647   -0.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5420   -1.2285    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 27 45  1  0  0  0  0
 42 46  1  0  0  0  0
M  END

HMDB0248919
     RDKit          3D
Becatecarin
 80 86  0  0  0  0  0  0  0  0999 V2000
    5.2996    1.5210   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3017    0.5216   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125    1.1691    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811   -1.4690   -0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  2  0
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 40 78  1  0
 41 79  1  0
 42 80  1  0
M  END


  Mrv1652309112105232D          

 46 52  0  0  0  0            999 V2000
    4.5291    6.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    5.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146    4.9661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    5.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    6.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146    4.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    2.9036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5522    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5126    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2751    0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0392    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5420   -1.2285    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0248919

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CCN1C(=O)C2=C3C(NC4=C3C=CC=C4Cl)=C3N(C4OC(CO)C(OC)C(O)C4O)C4=C(C=CC=C4Cl)C3=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H34Cl2N4O7/c1-4-37(5-2)12-13-38-31(43)22-20-15-8-6-10-17(34)24(15)36-25(20)27-21(23(22)32(38)44)16-9-7-11-18(35)26(16)39(27)33-29(42)28(41)30(45-3)19(14-40)46-33/h6-11,19,28-30,33,36,40-42H,4-5,12-14H2,1-3H3

> <INCHI_KEY>
JSKFWUPVIZYJMR-UHFFFAOYSA-N

> <FORMULA>
C33H34Cl2N4O7

> <MOLECULAR_WEIGHT>
669.56

> <EXACT_MASS>
668.1804549

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
69.35020334263791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,21-dichloro-13-[2-(diethylamino)ethyl]-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.545569055

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.575554330090334

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.858901879474164

> <JCHEM_PKA_STRONGEST_BASIC>
9.065725300069987

> <JCHEM_POLAR_SURFACE_AREA>
140.49

> <JCHEM_REFRACTIVITY>
173.47579999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,21-dichloro-13-[2-(diethylamino)ethyl]-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248919
     RDKit          3D
Becatecarin
 80 86  0  0  0  0  0  0  0  0999 V2000
    5.2996    1.5210   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 80  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       8.454  11.580   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.454  10.040   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.121   9.270   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.787  10.040   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.787  11.580   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.121   7.730   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.787   6.960   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       5.787   5.420   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       7.033   4.515   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.497   4.991   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.557   3.050   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.327   1.717   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.833   1.396   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.994  -0.135   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.401  -0.762   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.647   0.144   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.486   1.675   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.079   2.302   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0      10.562  -2.293   0.000  0.00  0.00          Cl+0
HETATM   20  N   UNK     0       7.587  -0.762   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.557   0.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.017   0.383   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.247   1.717   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.017   3.050   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.541   4.515   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.076   4.991   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.741   1.396   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.580  -0.135   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       3.986  -0.762   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       4.307  -2.268   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.771  -2.744   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.091  -4.250   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.947  -5.281   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.482  -4.805   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.162  -3.298   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.338  -5.835   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.873  -5.359   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.267  -6.787   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.732  -7.263   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.556  -4.726   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.916  -1.713   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.173  -0.762   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.073   0.144   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.088   1.675   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.495   2.302   0.000  0.00  0.00           C+0
HETATM   46 Cl   UNK     0       1.012  -2.293   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   24                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   15                                                            
CONECT   20   14   21                                                       
CONECT   21   20   12   22                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   11   25                                                  
CONECT   25   24    8   26                                                  
CONECT   26   25                                                            
CONECT   27   23   28   45                                                  
CONECT   28   27   29   42                                                  
CONECT   29   28   22   30                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   41                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   30                                                       
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   33   39                                                       
CONECT   39   38                                                            
CONECT   40   32                                                            
CONECT   41   31                                                            
CONECT   42   28   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   27                                                       
CONECT   46   42                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

COMPND    HMDB0248919
HETATM    1  C1  UNL     1       5.300   1.521  -2.592  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.004   0.722  -1.289  1.00  0.00           C  
HETATM    3  N1  UNL     1       6.098  -0.087  -0.970  1.00  0.00           N  
HETATM    4  C3  UNL     1       7.302   0.522  -0.565  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.113   1.169   0.792  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.981  -1.469  -0.955  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.214  -2.050   0.173  1.00  0.00           C  
HETATM    8  N2  UNL     1       3.866  -1.607   0.263  1.00  0.00           N  
HETATM    9  C7  UNL     1       3.338  -0.528   1.046  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.108   0.152   1.775  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.920  -0.471   0.792  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.524  -1.456  -0.108  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.191  -1.575  -0.492  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.459  -2.450  -1.343  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.007  -3.499  -2.096  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.910  -4.229  -2.865  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.223  -3.905  -2.869  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.695  -2.830  -2.099  1.00  0.00           C  
HETATM   19 CL1  UNL     1      -4.404  -2.496  -2.108  1.00  0.00          CL  
HETATM   20  C16 UNL     1      -1.816  -2.094  -1.332  1.00  0.00           C  
HETATM   21  N3  UNL     1      -1.984  -1.021  -0.493  1.00  0.00           N  
HETATM   22  C17 UNL     1      -3.253  -0.396  -0.327  1.00  0.00           C  
HETATM   23  O2  UNL     1      -3.935  -0.120  -1.550  1.00  0.00           O  
HETATM   24  C18 UNL     1      -4.832   0.908  -1.436  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.021   0.651  -2.362  1.00  0.00           C  
HETATM   26  O3  UNL     1      -5.622   0.554  -3.698  1.00  0.00           O  
HETATM   27  C20 UNL     1      -5.394   1.090  -0.063  1.00  0.00           C  
HETATM   28  O4  UNL     1      -6.682   1.626  -0.096  1.00  0.00           O  
HETATM   29  C21 UNL     1      -6.793   2.798   0.632  1.00  0.00           C  
HETATM   30  C22 UNL     1      -5.506  -0.235   0.665  1.00  0.00           C  
HETATM   31  O5  UNL     1      -6.421  -1.089   0.113  1.00  0.00           O  
HETATM   32  C23 UNL     1      -4.105  -0.803   0.790  1.00  0.00           C  
HETATM   33  O6  UNL     1      -4.100  -2.154   1.136  1.00  0.00           O  
HETATM   34  C24 UNL     1      -0.769  -0.728   0.005  1.00  0.00           C  
HETATM   35  C25 UNL     1      -0.397   0.257   0.905  1.00  0.00           C  
HETATM   36  N4  UNL     1      -1.140   1.154   1.521  1.00  0.00           N  
HETATM   37  C26 UNL     1      -0.352   1.912   2.336  1.00  0.00           C  
HETATM   38  C27 UNL     1      -0.664   2.966   3.171  1.00  0.00           C  
HETATM   39 CL2  UNL     1      -2.327   3.519   3.302  1.00  0.00          CL  
HETATM   40  C28 UNL     1       0.346   3.574   3.897  1.00  0.00           C  
HETATM   41  C29 UNL     1       1.633   3.124   3.779  1.00  0.00           C  
HETATM   42  C30 UNL     1       1.954   2.054   2.933  1.00  0.00           C  
HETATM   43  C31 UNL     1       0.956   1.448   2.210  1.00  0.00           C  
HETATM   44  C32 UNL     1       0.940   0.384   1.295  1.00  0.00           C  
HETATM   45  C33 UNL     1       2.749  -2.167  -0.438  1.00  0.00           C  
HETATM   46  O7  UNL     1       2.939  -3.141  -1.206  1.00  0.00           O  
HETATM   47  H1  UNL     1       5.591   0.738  -3.329  1.00  0.00           H  
HETATM   48  H2  UNL     1       6.126   2.221  -2.410  1.00  0.00           H  
HETATM   49  H3  UNL     1       4.359   1.998  -2.862  1.00  0.00           H  
HETATM   50  H4  UNL     1       4.707   1.445  -0.513  1.00  0.00           H  
HETATM   51  H5  UNL     1       4.126   0.095  -1.587  1.00  0.00           H  
HETATM   52  H6  UNL     1       8.063  -0.295  -0.379  1.00  0.00           H  
HETATM   53  H7  UNL     1       7.728   1.235  -1.304  1.00  0.00           H  
HETATM   54  H8  UNL     1       6.820   0.336   1.479  1.00  0.00           H  
HETATM   55  H9  UNL     1       6.329   1.939   0.784  1.00  0.00           H  
HETATM   56  H10 UNL     1       8.096   1.591   1.096  1.00  0.00           H  
HETATM   57  H11 UNL     1       5.474  -1.874  -1.899  1.00  0.00           H  
HETATM   58  H12 UNL     1       7.007  -1.978  -1.017  1.00  0.00           H  
HETATM   59  H13 UNL     1       5.183  -3.181   0.020  1.00  0.00           H  
HETATM   60  H14 UNL     1       5.716  -1.863   1.172  1.00  0.00           H  
HETATM   61  H15 UNL     1       1.017  -3.765  -2.103  1.00  0.00           H  
HETATM   62  H16 UNL     1      -0.506  -5.055  -3.445  1.00  0.00           H  
HETATM   63  H17 UNL     1      -2.959  -4.462  -3.462  1.00  0.00           H  
HETATM   64  H18 UNL     1      -2.974   0.702  -0.150  1.00  0.00           H  
HETATM   65  H19 UNL     1      -4.327   1.839  -1.793  1.00  0.00           H  
HETATM   66  H20 UNL     1      -6.770   1.448  -2.290  1.00  0.00           H  
HETATM   67  H21 UNL     1      -6.486  -0.327  -2.109  1.00  0.00           H  
HETATM   68  H22 UNL     1      -6.374   0.074  -4.166  1.00  0.00           H  
HETATM   69  H23 UNL     1      -4.776   1.760   0.557  1.00  0.00           H  
HETATM   70  H24 UNL     1      -6.141   3.600   0.291  1.00  0.00           H  
HETATM   71  H25 UNL     1      -6.565   2.600   1.701  1.00  0.00           H  
HETATM   72  H26 UNL     1      -7.866   3.104   0.586  1.00  0.00           H  
HETATM   73  H27 UNL     1      -5.935   0.040   1.679  1.00  0.00           H  
HETATM   74  H28 UNL     1      -6.641  -1.788   0.776  1.00  0.00           H  
HETATM   75  H29 UNL     1      -3.744  -0.316   1.758  1.00  0.00           H  
HETATM   76  H30 UNL     1      -3.249  -2.427   1.507  1.00  0.00           H  
HETATM   77  H31 UNL     1      -2.155   1.365   1.514  1.00  0.00           H  
HETATM   78  H32 UNL     1       0.076   4.391   4.538  1.00  0.00           H  
HETATM   79  H33 UNL     1       2.427   3.578   4.327  1.00  0.00           H  
HETATM   80  H34 UNL     1       2.956   1.727   2.861  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   50   51
CONECT    3    4    6
CONECT    4    5   52   53
CONECT    5   54   55   56
CONECT    6    7   57   58
CONECT    7    8   59   60
CONECT    8    9   45
CONECT    9   10   10   11
CONECT   11   12   12   44
CONECT   12   13   45
CONECT   13   14   34   34
CONECT   14   15   15   20
CONECT   15   16   61
CONECT   16   17   17   62
CONECT   17   18   63
CONECT   18   19   20   20
CONECT   20   21
CONECT   21   22   34
CONECT   22   23   32   64
CONECT   23   24
CONECT   24   25   27   65
CONECT   25   26   66   67
CONECT   26   68
CONECT   27   28   30   69
CONECT   28   29
CONECT   29   70   71   72
CONECT   30   31   32   73
CONECT   31   74
CONECT   32   33   75
CONECT   33   76
CONECT   34   35
CONECT   35   36   44   44
CONECT   36   37   77
CONECT   37   38   38   43
CONECT   38   39   40
CONECT   40   41   41   78
CONECT   41   42   79
CONECT   42   43   43   80
CONECT   43   44
CONECT   45   46   46
END

HMDB0248919
     RDKit          3D
Becatecarin
 80 86  0  0  0  0  0  0  0  0999 V2000
    5.2996    1.5210   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044    0.7218   -1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -0.0872   -0.9702 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3017    0.5216   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125    1.1691    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811   -1.4690   -0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140   -2.0497    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8657   -1.6073    0.2628 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375   -0.5280    1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078    0.1520    1.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203   -0.4709    0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -1.4558   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909   -1.5748   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -2.4497   -1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   -3.4989   -2.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -4.2287   -2.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -3.9049   -2.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6952   -2.8296   -2.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042   -2.4965   -2.1084 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161   -2.0940   -1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9837   -1.0208   -0.4931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529   -0.3956   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345   -0.1197   -1.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321    0.9082   -1.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211    0.6506   -2.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220    0.5537   -3.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3940    1.0902   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6819    1.6255   -0.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7931    2.7978    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064   -0.2353    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4212   -1.0892    0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047   -0.8030    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -2.1545    1.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689   -0.7280    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3971    0.2569    0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397    1.1538    1.5214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    1.9123    2.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    2.9663    3.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274    3.5192    3.3017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    3.5742    3.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    3.1244    3.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542    2.0545    2.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564    1.4477    2.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    0.3843    1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492   -2.1668   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390   -3.1413   -1.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5913    0.7376   -3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1261    2.2208   -2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589    1.9983   -2.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7068    1.4448   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1257    0.0953   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0631   -0.2952   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7276    1.2347   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204    0.3361    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292    1.9387    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0964    1.5910    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -1.8736   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067   -1.9778   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1835   -3.1808    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164   -1.8625    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174   -3.7647   -2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056   -5.0553   -3.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592   -4.4621   -3.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744    0.7019   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273    1.8389   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7702    1.4476   -2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4858   -0.3266   -2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3737    0.0739   -4.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758    1.7601    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1405    3.5996    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5650    2.5998    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8660    3.1041    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351    0.0396    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6413   -1.7879    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440   -0.3164    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487   -2.4269    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549    1.3647    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760    4.3908    4.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    3.5784    4.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    1.7274    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 12 45  1  0
 45 46  2  0
 45  8  1  0
 44 11  1  0
 34 13  2  0
 44 35  2  0
 20 14  1  0
 32 22  1  0
 43 37  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
 15 61  1  0
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 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 36 77  1  0
 40 78  1  0
 41 79  1  0
 42 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
XL119 Compound	HMDB
Becatecarin hydrochloride	HMDB
DEAE-RBM	HMDB
Becatecarin tartrate	HMDB
Diethylaminoethyl-rebeccamycin	HMDB

Chemical Formula

C₃₃H₃₄Cl₂N₄O₇

Average Molecular Weight

669.56

Monoisotopic Molecular Weight

668.1804549

IUPAC Name

5,21-dichloro-13-[2-(diethylamino)ethyl]-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CCN(CC)CCN1C(=O)C2=C3C(NC4=C3C=CC=C4Cl)=C3N(C4OC(CO)C(OC)C(O)C4O)C4=C(C=CC=C4Cl)C3=C2C1=O

InChI Identifier

InChI=1S/C33H34Cl2N4O7/c1-4-37(5-2)12-13-38-31(43)22-20-15-8-6-10-17(34)24(15)36-25(20)27-21(23(22)32(38)44)16-9-7-11-18(35)26(16)39(27)33-29(42)28(41)30(45-3)19(14-40)46-33/h6-11,19,28-30,33,36,40-42H,4-5,12-14H2,1-3H3

InChI Key

JSKFWUPVIZYJMR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Indolocarbazoles

Alternative Parents

Substituents

Indolocarbazole
Pyrrolo[2,3-a]carbazole
Pyrroloindole
Glycosyl compound
Phthalimide
N-glycosyl compound
N-alkylindole
Isoindolone
Indole
Isoindoline
Isoindole or derivatives
Aryl chloride
Aryl halide
Monosaccharide
Carboxylic acid imide, n-substituted
Oxane
Substituted pyrrole
Benzenoid
Pyrrole
Carboxylic acid imide
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Amino acid or derivatives
Carboxylic acid derivative
Azacycle
Oxacycle
Dialkyl ether
Ether
Primary alcohol
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organohalogen compound
Organochloride
Organonitrogen compound
Amine
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	4.14	ALOGPS
logP	3.55	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.86	ChemAxon
pKa (Strongest Basic)	9.07	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	140.49 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	173.48 m³·mol⁻¹	ChemAxon
Polarizability	69.35 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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]+	247.766	30932474
DeepCCS	[M-H]-	245.657	30932474
DeepCCS	[M-2H]-	278.898	30932474
DeepCCS	[M+Na]+	253.556	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Becatecarin	CCN(CC)CCN1C(=O)C2=C3C(NC4=C3C=CC=C4Cl)=C3N(C4OC(CO)C(OC)C(O)C4O)C4=C(C=CC=C4Cl)C3=C2C1=O	6282.2	Standard polar	33892256
Becatecarin	CCN(CC)CCN1C(=O)C2=C3C(NC4=C3C=CC=C4Cl)=C3N(C4OC(CO)C(OC)C(O)C4O)C4=C(C=CC=C4Cl)C3=C2C1=O	4586.6	Standard non polar	33892256
Becatecarin	CCN(CC)CCN1C(=O)C2=C3C(NC4=C3C=CC=C4Cl)=C3N(C4OC(CO)C(OC)C(O)C4O)C4=C(C=CC=C4Cl)C3=C2C1=O	5603.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Becatecarin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Becatecarin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Becatecarin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Becatecarin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Becatecarin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Becatecarin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Becatecarin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Becatecarin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Becatecarin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Becatecarin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Becatecarin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Becatecarin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Becatecarin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Becatecarin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Becatecarin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Becatecarin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Becatecarin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Becatecarin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Becatecarin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Becatecarin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Becatecarin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Becatecarin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Becatecarin GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Becatecarin GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	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 - Becatecarin 10V, Positive-QTOF	splash10-014i-0000009000-b2a1d86ea421c6107a72	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Becatecarin 20V, Positive-QTOF	splash10-0fr6-0100935000-9f3c43924b7c89b7ff16	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Becatecarin 40V, Positive-QTOF	splash10-00di-0000972000-ef5c039a07bbae7c4cdd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Becatecarin 10V, Negative-QTOF	splash10-014i-0000009000-b7b6ec2f05fcce5f66e0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Becatecarin 20V, Negative-QTOF	splash10-0159-2000069000-30904dcb8cdc1d15f0b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Becatecarin 40V, Negative-QTOF	splash10-001i-9100312000-8fb1055f1c8ef63c12a8	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

327470

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

368860

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 Becatecarin (HMDB0248919)

MOL for HMDB0248919 (Becatecarin)

3D MOL for HMDB0248919 (Becatecarin)

3D SDF for HMDB0248919 (Becatecarin)

3D-SDF for HMDB0248919 (Becatecarin)

PDB for HMDB0248919 (Becatecarin)

3D PDB for HMDB0248919 (Becatecarin)

SMILES for HMDB0248919 (Becatecarin)

INCHI for HMDB0248919 (Becatecarin)

Structure for HMDB0248919 (Becatecarin)

3D Structure for HMDB0248919 (Becatecarin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra