Hmdb loader

Showing metabocard for Carboplatin (HMDB0015093)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2022-03-07 02:51:51 UTC
HMDB IDHMDB0015093
Secondary Accession Numbers
  • HMDB15093
Metabolite Identification
Common NameCarboplatin
DescriptionCarboplatin is only found in individuals that have used or taken this drug. It is an organoplatinum compound that possesses antineoplastic activity. [PubChem]Alkylating agents work by three different mechanisms: 1) attachment of alkyl groups to DNA bases, resulting in the DNA being fragmented by repair enzymes in their attempts to replace the alkylated bases, preventing DNA synthesis and RNA transcription from the affected DNA, 2) DNA damage via the formation of cross-links (bonds between atoms in the DNA) which prevents DNA from being separated for synthesis or transcription, and 3) the induction of mispairing of the nucleotides leading to mutations.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015093 (Carboplatin)

  Mrv1652306061823082D          

 19 20  0  0  0  0            999 V2000
    0.8519    0.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770    0.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   -0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -0.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664   -0.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -0.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -1.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -1.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519    1.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769    1.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374    0.6727    0.0000 Pt  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    0.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770    1.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770    1.0852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895    1.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519    1.0852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664    0.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
  1  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  3  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 13 18  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 13 16  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
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3D MOL for HMDB0015093 (Carboplatin)

HMDB0015093
     RDKit          3D
Carboplatin
 25 26  0  0  0  0  0  0  0  0999 V2000
    2.3621    1.1914    1.2143 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.8314   -0.1103   -0.0699 Pt  0  0  0  0  0  4  0  0  0  0  0  0
    0.6475    0.8412   -1.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881    0.2363   -1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535    0.2088   -2.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -0.3648   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526    0.6903    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    0.9260   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -0.5343   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -1.5416    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -2.7149    0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -1.3896    0.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -0.9282   -0.9032 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.9529    0.6612    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    1.9173    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901    1.5656    1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590    1.5543    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    0.2098    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200    1.1553    0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    1.6504   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -1.1787    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315   -0.6856   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214   -1.8805   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076   -0.3957   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -1.0837   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 12  2  1  0
  9  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
M  CHG  2   1   1  13   1
M  END
Download

3D SDF for HMDB0015093 (Carboplatin)

  Mrv1652306061823082D          

 19 20  0  0  0  0            999 V2000
    0.8519    0.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770    0.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   -0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -0.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664   -0.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -0.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -1.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -1.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519    1.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769    1.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374    0.6727    0.0000 Pt  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    0.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770    1.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770    1.0852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895    1.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519    1.0852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664    0.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
  1  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  3  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 13 18  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 13 16  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015093

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][N]([H])([H])[Pt]1(OC(=O)C2(CCC2)C(=O)O1)[N]([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O4.2H3N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;+2/p-2

> <INCHI_KEY>
OLESAACUTLOWQZ-UHFFFAOYSA-L

> <FORMULA>
C6H12N2O4Pt

> <MOLECULAR_WEIGHT>
371.254

> <EXACT_MASS>
371.044481331

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.268789884862585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,7-diamino-6,8-dioxa-7-platinaspiro[3.5]nonane-5,9-dione

> <ALOGPS_LOGP>
0.14

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
107.88000000000001

> <JCHEM_REFRACTIVITY>
60.036699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carboplatin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015093 (Carboplatin)

HMDB0015093
     RDKit          3D
Carboplatin
 25 26  0  0  0  0  0  0  0  0999 V2000
    2.3621    1.1914    1.2143 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.8314   -0.1103   -0.0699 Pt  0  0  0  0  0  4  0  0  0  0  0  0
    0.6475    0.8412   -1.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881    0.2363   -1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535    0.2088   -2.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -0.3648   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526    0.6903    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    0.9260   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -0.5343   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -1.5416    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -2.7149    0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -1.3896    0.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -0.9282   -0.9032 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.9529    0.6612    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    1.9173    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901    1.5656    1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590    1.5543    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    0.2098    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200    1.1553    0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    1.6504   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -1.1787    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315   -0.6856   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214   -1.8805   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076   -0.3957   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -1.0837   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 12  2  1  0
  9  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
M  CHG  2   1   1  13   1
M  END
Download

PDB for HMDB0015093 (Carboplatin)

HEADER    PROTEIN                                 06-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-JUN-18         0                                  
HETATM    1  O   UNK     0       1.590   0.486   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -1.077   0.486   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.077  -1.054   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.411  -1.824   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.590  -1.054   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.924  -1.824   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.256  -1.824   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.345  -2.913   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.832  -2.913   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.256  -4.002   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       1.590   3.566   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       3.130   2.026   0.000  0.00  0.00           H+0
HETATM   13 Pt   UNK     0       0.256   1.256   0.000  0.00  0.00          Pt+0
HETATM   14  H   UNK     0      -2.411   1.256   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0      -1.077   3.566   0.000  0.00  0.00           H+0
HETATM   16  N   UNK     0      -1.077   2.026   0.000  0.00  0.00           N+0
HETATM   17  H   UNK     0      -1.847   3.359   0.000  0.00  0.00           H+0
HETATM   18  N   UNK     0       1.590   2.026   0.000  0.00  0.00           N+0
HETATM   19  H   UNK     0       2.924   1.256   0.000  0.00  0.00           H+0
CONECT    1   13    5                                                       
CONECT    2   13    3                                                       
CONECT    3    7    2    4                                                  
CONECT    4    3                                                            
CONECT    5    1    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5    3    8    9                                             
CONECT    8    7   10                                                       
CONECT    9    7   10                                                       
CONECT   10    8    9                                                       
CONECT   11   18                                                            
CONECT   12   18                                                            
CONECT   13    1    2   18   16                                             
CONECT   14   16                                                            
CONECT   15   16                                                            
CONECT   16   13   14   15   17                                             
CONECT   17   16                                                            
CONECT   18   13   11   12   19                                             
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END
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3D PDB for HMDB0015093 (Carboplatin)

COMPND    HMDB0015093
HETATM    1  N1  UNL     1       2.362   1.191   1.214  1.00  0.00           N1+
HETATM    2 PT1  UNL     1       1.831  -0.110  -0.070  1.00  0.00          PT  
HETATM    3  O1  UNL     1       0.648   0.841  -1.338  1.00  0.00           O  
HETATM    4  C1  UNL     1      -0.588   0.236  -1.460  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.153   0.209  -2.577  1.00  0.00           O  
HETATM    6  C2  UNL     1      -1.210  -0.365  -0.257  1.00  0.00           C  
HETATM    7  C3  UNL     1      -1.553   0.690   0.780  1.00  0.00           C  
HETATM    8  C4  UNL     1      -2.837   0.926  -0.014  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.712  -0.534  -0.464  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.503  -1.542   0.235  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.969  -2.715   0.037  1.00  0.00           O  
HETATM   12  O4  UNL     1       0.680  -1.390   0.922  1.00  0.00           O  
HETATM   13  N2  UNL     1       3.216  -0.928  -0.903  1.00  0.00           N1+
HETATM   14  H1  UNL     1       2.953   0.661   1.904  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.898   1.917   0.725  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.490   1.566   1.648  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.859   1.554   0.787  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.720   0.210   1.765  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.720   1.155   0.579  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.586   1.650  -0.835  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.205  -1.179   0.300  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.031  -0.686  -1.496  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.421  -1.881  -0.522  1.00  0.00           H  
HETATM   24  H11 UNL     1       4.108  -0.396  -0.862  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.037  -1.084  -1.937  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   12   13
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    9   10
CONECT    7    8   17   18
CONECT    8    9   19   20
CONECT    9   21   22
CONECT   10   11   11   12
CONECT   13   23   24   25
END
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SMILES for HMDB0015093 (Carboplatin)

[H][N]([H])([H])[Pt]1(OC(=O)C2(CCC2)C(=O)O1)[N]([H])([H])[H]
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INCHI for HMDB0015093 (Carboplatin)

InChI=1S/C6H8O4.2H3N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;+2/p-2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
CbdcaChEBI
JM8HMDB
CarboplatHMDB
CarbosinHMDB
CarbotecHMDB
RibocarboHMDB
JM-8HMDB
NealorinHMDB
NeocarboHMDB
BlastocarbHMDB
ErcarHMDB
JM 8HMDB
Chemical FormulaC6H12N2O4Pt
Average Molecular Weight371.254
Monoisotopic Molecular Weight371.044481331
IUPAC Name7,7-diamino-6,8-dioxa-7-platinaspiro[3.5]nonane-5,9-dione
Traditional Namecarboplatin
CAS Registry Number41575-94-4
SMILES
[H][N]([H])([H])[Pt]1(OC(=O)C2(CCC2)C(=O)O1)[N]([H])([H])[H]
InChI Identifier
InChI=1S/C6H8O4.2H3N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;+2/p-2
InChI KeyOLESAACUTLOWQZ-UHFFFAOYSA-L
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Carboxylic acid salt
  • Oxacycle
  • Organic metal salt
  • Organic transition metal salt
  • Organoheterocyclic compound
  • Metalloheterocycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.14ALOGPS
logS-0.67ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area107.88 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.04 m³·mol⁻¹ChemAxon
Polarizability18.27 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+175.732859911
AllCCS[M+H-H2O]+172.432859911
AllCCS[M+NH4]+178.732859911
AllCCS[M+Na]+179.632859911
AllCCS[M-H]-143.332859911
AllCCS[M+Na-2H]-144.532859911
AllCCS[M+HCOO]-145.932859911

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00958 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00958 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00958
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8514637
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCarboplatin
METLIN IDNot Available
PubChem Compound10339178
PDB IDNot Available
ChEBI ID31355
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Canetta R, Rozencweig M, Carter SK: Carboplatin: the clinical spectrum to date. Cancer Treat Rev. 1985 Sep;12 Suppl A:125-36. [PubMed:3002623 ]
  2. Knox RJ, Friedlos F, Lydall DA, Roberts JJ: Mechanism of cytotoxicity of anticancer platinum drugs: evidence that cis-diamminedichloroplatinum(II) and cis-diammine-(1,1-cyclobutanedicarboxylato)platinum(II) differ only in the kinetics of their interaction with DNA. Cancer Res. 1986 Apr;46(4 Pt 2):1972-9. [PubMed:3512077 ]
  3. Natarajan G, Malathi R, Holler E: Increased DNA-binding activity of cis-1,1-cyclobutanedicarboxylatodiammineplatinum(II) (carboplatin) in the presence of nucleophiles and human breast cancer MCF-7 cell cytoplasmic extracts: activation theory revisited. Biochem Pharmacol. 1999 Nov 15;58(10):1625-9. [PubMed:10535754 ]

Enzymes

Enzyme Details
1. Xanthine dehydrogenase/oxidase
General function:
Involved in oxidoreductase activity
Specific function:
Key enzyme in purine degradation. Catalyzes the oxidation of hypoxanthine to xanthine. Catalyzes the oxidation of xanthine to uric acid. Contributes to the generation of reactive oxygen species. Has also low oxidase activity towards aldehydes (in vitro).
Gene Name:
XDH
Uniprot ID:
P47989
Molecular weight:
146422.99
References
  1. Husai K, Jagannathan R, Hasan Z, Trammell GL, Rybak LP, Hazelrigg SR, Somani SM: Dose response of carboplatin-induced nephrotoxicity in rats. Pharmacol Toxicol. 2002 Aug;91(2):83-9. [PubMed:12420797 ]
  2. Husain K, Whitworth C, Rybak LP: Time response of carboplatin-induced nephrotoxicity in rats. Pharmacol Res. 2004 Sep;50(3):291-300. [PubMed:15225673 ]
  3. Husain K, Whitworth C, Somani SM, Rybak LP: Carboplatin-induced oxidative stress in rat cochlea. Hear Res. 2001 Sep;159(1-2):14-22. [PubMed:11520631 ]
  4. Husain K, Whitworth C, Hazelrigg S, Rybak L: Carboplatin-induced oxidative injury in rat inferior colliculus. Int J Toxicol. 2003 Sep-Oct;22(5):335-42. [PubMed:14555405 ]

Transporters

Enzyme Details
1. High affinity copper uptake protein 1
General function:
Involved in copper ion transmembrane transporter activity
Specific function:
Involved in high-affinity copper uptake
Gene Name:
SLC31A1
Uniprot ID:
O15431
Molecular weight:
21090.5
References
  1. Howell SB, Safaei R, Larson CA, Sailor MJ: Copper transporters and the cellular pharmacology of the platinum-containing cancer drugs. Mol Pharmacol. 2010 Jun;77(6):887-94. doi: 10.1124/mol.109.063172. Epub 2010 Feb 16. [PubMed:20159940 ]
Enzyme Details
2. Probable low affinity copper uptake protein 2
General function:
Involved in copper ion transmembrane transporter activity
Specific function:
Involved in low-affinity copper uptake (Potential)
Gene Name:
SLC31A2
Uniprot ID:
O15432
Molecular weight:
15681.3
References
  1. Blair BG, Larson CA, Safaei R, Howell SB: Copper transporter 2 regulates the cellular accumulation and cytotoxicity of Cisplatin and Carboplatin. Clin Cancer Res. 2009 Jul 1;15(13):4312-21. doi: 10.1158/1078-0432.CCR-09-0311. Epub 2009 Jun 9. [PubMed:19509135 ]