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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:17:45 UTC

Update Date

2021-09-26 23:13:40 UTC

HMDB ID

HMDB0257361

Secondary Accession Numbers

None

Metabolite Identification

Common Name

RUCAPARIB

Description

Rucaparib, also known as ag-14447, belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl group. Based on a literature review a significant number of articles have been published on Rucaparib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Rucaparib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically RUCAPARIB 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

HMDB0257361
     RDKit          3D
RUCAPARIB
 42 45  0  0  0  0  0  0  0  0999 V2000
    6.2631    0.2270   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948   -0.6463   -0.7561 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046   -1.6565    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252   -1.3475    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974   -1.4926   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   -1.0062   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -0.3657    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    0.2708    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    1.6527    0.3008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245    2.1033    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938    3.3669    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912    3.4696    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690    4.7399   -0.0757 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865    2.3537    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115    1.1142    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240    0.9883    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429   -0.1756    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334   -1.5975    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640   -1.9063   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858   -1.3747    0.2384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571    0.0088    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1069    0.4006    0.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027   -0.2329    1.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.7183    1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    0.4137    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2850   -0.1014   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1624    1.2660   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962   -0.2973   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191   -1.6108    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284   -2.6526   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956   -1.9588   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481   -1.1277   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453    2.2994    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    4.2326    0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6445    2.4376    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115   -2.2047    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -1.9754    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -1.5022   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616   -2.9943   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494   -2.0139    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897    0.2547    2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   -0.6403    2.2793 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
  7 23  1  0
 23 24  2  0
 24  4  1  0
 17  8  2  0
 16 10  1  0
 21 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 11 34  1  0
 14 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 23 41  1  0
 24 42  1  0
M  END


  Mrv1652310201623592D          

 24 27  0  0  0  0            999 V2000
    2.9943    7.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    6.8408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477    6.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    5.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012    4.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656    3.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    4.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    4.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876    5.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    3.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    2.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427    2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849    2.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826    3.2512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971    0.8477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052   -0.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    0.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    2.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 15 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257361

> <DATABASE_NAME>
hmdb

> <SMILES>
CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)

> <INCHI_KEY>
HMABYWSNWIZPAG-UHFFFAOYSA-N

> <FORMULA>
C19H18FN3O

> <MOLECULAR_WEIGHT>
323.371

> <EXACT_MASS>
323.143390375

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.18574611078762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-fluoro-2-{4-[(methylamino)methyl]phenyl}-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13)-tetraen-9-one

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.454489927

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.91653306415277

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.156547059396214

> <JCHEM_PKA_STRONGEST_BASIC>
9.31977889358019

> <JCHEM_POLAR_SURFACE_AREA>
56.92

> <JCHEM_REFRACTIVITY>
92.90729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-fluoro-2-{4-[(methylamino)methyl]phenyl}-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13)-tetraen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257361
     RDKit          3D
RUCAPARIB
 42 45  0  0  0  0  0  0  0  0999 V2000
    6.2631    0.2270   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948   -0.6463   -0.7561 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046   -1.6565    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252   -1.3475    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974   -1.4926   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   -1.0062   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -0.3657    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    0.2708    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    1.6527    0.3008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245    2.1033    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938    3.3669    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912    3.4696    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690    4.7399   -0.0757 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865    2.3537    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115    1.1142    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240    0.9883    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429   -0.1756    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334   -1.5975    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640   -1.9063   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858   -1.3747    0.2384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571    0.0088    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1069    0.4006    0.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027   -0.2329    1.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.7183    1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    0.4137    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2850   -0.1014   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1624    1.2660   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962   -0.2973   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191   -1.6108    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284   -2.6526   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956   -1.9588   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481   -1.1277   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453    2.2994    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    4.2326    0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6445    2.4376    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115   -2.2047    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -1.9754    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -1.5022   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616   -2.9943   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494   -2.0139    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897    0.2547    2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   -0.6403    2.2793 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
  7 23  1  0
 23 24  2  0
 24  4  1  0
 17  8  2  0
 16 10  1  0
 21 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 11 34  1  0
 14 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 23 41  1  0
 24 42  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0       5.589  14.077   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.776  12.769   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.502  11.411   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.689  10.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.415   8.745   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.602   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.063   7.488   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.337   8.846   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.150  10.154   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.250   6.180   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.830   4.753   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.653   3.761   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.695   2.221   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.245   1.495   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.063   2.309   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.013   3.848   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.345   4.574   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.714   6.069   0.000  0.00  0.00           N+0
HETATM   19  F   UNK     0      -2.421   1.582   0.000  0.00  0.00           F+0
HETATM   20  C   UNK     0       2.925   1.294   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.623  -0.216   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       4.416   1.678   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       5.046   3.083   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.341   4.452   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11   18                                                  
CONECT   11   10   12   24                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   10                                                       
CONECT   19   15                                                            
CONECT   20   13   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   11                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0257361
HETATM    1  C1  UNL     1       6.263   0.227  -0.254  1.00  0.00           C  
HETATM    2  N1  UNL     1       5.295  -0.646  -0.756  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.805  -1.656   0.178  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.325  -1.347   0.297  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.497  -1.493  -0.756  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.196  -1.006  -0.702  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.755  -0.366   0.443  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.560   0.271   0.398  1.00  0.00           C  
HETATM    9  N2  UNL     1      -0.579   1.653   0.301  1.00  0.00           N  
HETATM   10  C8  UNL     1      -1.824   2.103   0.242  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.394   3.367   0.114  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.791   3.470   0.056  1.00  0.00           C  
HETATM   13  F1  UNL     1      -4.269   4.740  -0.076  1.00  0.00           F  
HETATM   14  C11 UNL     1      -4.586   2.354   0.123  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.012   1.114   0.253  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.624   0.988   0.308  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.843  -0.176   0.407  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.233  -1.597   0.500  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.464  -1.906  -0.326  1.00  0.00           C  
HETATM   20  N3  UNL     1      -4.686  -1.375   0.238  1.00  0.00           N  
HETATM   21  C17 UNL     1      -4.957   0.009   0.408  1.00  0.00           C  
HETATM   22  O1  UNL     1      -6.107   0.401   0.725  1.00  0.00           O  
HETATM   23  C18 UNL     1       1.603  -0.233   1.514  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.894  -0.718   1.466  1.00  0.00           C  
HETATM   25  H1  UNL     1       6.049   0.414   0.866  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.285  -0.101  -0.366  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.162   1.266  -0.738  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.596  -0.297  -1.361  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.319  -1.611   1.117  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.828  -2.653  -0.328  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.796  -1.959  -1.668  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.548  -1.128  -1.551  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.245   2.299   0.261  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.743   4.233   0.073  1.00  0.00           H  
HETATM   35  H11 UNL     1      -5.645   2.438   0.054  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.411  -2.205   0.023  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.312  -1.975   1.524  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.287  -1.502  -1.346  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.562  -2.994  -0.409  1.00  0.00           H  
HETATM   40  H16 UNL     1      -5.449  -2.014   0.538  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.290   0.255   2.442  1.00  0.00           H  
HETATM   42  H18 UNL     1       3.587  -0.640   2.279  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28
CONECT    3    4   29   30
CONECT    4    5    5   24
CONECT    5    6   31
CONECT    6    7    7   32
CONECT    7    8   23
CONECT    8    9   17   17
CONECT    9   10   33
CONECT   10   11   11   16
CONECT   11   12   34
CONECT   12   13   14   14
CONECT   14   15   35
CONECT   15   16   16   21
CONECT   16   17
CONECT   17   18
CONECT   18   19   36   37
CONECT   19   20   38   39
CONECT   20   21   40
CONECT   21   22   22
CONECT   23   24   24   41
CONECT   24   42
END

HMDB0257361
     RDKit          3D
RUCAPARIB
 42 45  0  0  0  0  0  0  0  0999 V2000
    6.2631    0.2270   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948   -0.6463   -0.7561 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046   -1.6565    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252   -1.3475    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974   -1.4926   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   -1.0062   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -0.3657    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    0.2708    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    1.6527    0.3008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245    2.1033    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938    3.3669    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912    3.4696    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690    4.7399   -0.0757 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865    2.3537    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115    1.1142    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240    0.9883    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429   -0.1756    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334   -1.5975    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640   -1.9063   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858   -1.3747    0.2384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571    0.0088    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1069    0.4006    0.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027   -0.2329    1.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.7183    1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    0.4137    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2850   -0.1014   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1624    1.2660   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962   -0.2973   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191   -1.6108    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284   -2.6526   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956   -1.9588   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481   -1.1277   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453    2.2994    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    4.2326    0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6445    2.4376    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115   -2.2047    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -1.9754    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -1.5022   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616   -2.9943   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494   -2.0139    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897    0.2547    2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   -0.6403    2.2793 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
  7 23  1  0
 23 24  2  0
 24  4  1  0
 17  8  2  0
 16 10  1  0
 21 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 11 34  1  0
 14 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 23 41  1  0
 24 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
AG-14447	ChEBI
Rucaparibum	ChEBI
Rubraca	KEGG
AG-14447ag-014699Rucaparib	ChEMBL

Chemical Formula

C₁₉H₁₈FN₃O

Average Molecular Weight

323.371

Monoisotopic Molecular Weight

323.143390375

IUPAC Name

6-fluoro-2-{4-[(methylamino)methyl]phenyl}-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13)-tetraen-9-one

Traditional Name

6-fluoro-2-{4-[(methylamino)methyl]phenyl}-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13)-tetraen-9-one

CAS Registry Number

Not Available

SMILES

CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3

InChI Identifier

InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)

InChI Key

HMABYWSNWIZPAG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

2-phenylindoles

Alternative Parents

Substituents

2-phenylindole
Benzazepine
2-phenylpyrrole
3-alkylindole
Benzylamine
Phenylmethylamine
Aralkylamine
Azepine
Benzenoid
Aryl fluoride
Aryl halide
Substituted pyrrole
Monocyclic benzene moiety
Heteroaromatic compound
Pyrrole
Secondary carboxylic acid amide
Carboxamide group
Lactam
Amino acid or derivatives
Secondary aliphatic amine
Carboxylic acid derivative
Azacycle
Secondary amine
Organofluoride
Organohalogen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Organic oxygen compound
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	2.39	ALOGPS
logP	2.45	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.16	ChemAxon
pKa (Strongest Basic)	9.32	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	56.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.91 m³·mol⁻¹	ChemAxon
Polarizability	35.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	180.831	30932474
DeepCCS	[M-H]-	178.239	30932474
DeepCCS	[M-2H]-	212.823	30932474
DeepCCS	[M+Na]+	189.084	30932474
AllCCS	[M+H]+	178.0	32859911
AllCCS	[M+H-H2O]+	174.6	32859911
AllCCS	[M+NH4]+	181.1	32859911
AllCCS	[M+Na]+	182.0	32859911
AllCCS	[M-H]-	182.3	32859911
AllCCS	[M+Na-2H]-	181.7	32859911
AllCCS	[M+HCOO]-	181.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
RUCAPARIB	CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3	4641.9	Standard polar	33892256
RUCAPARIB	CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3	3482.4	Standard non polar	33892256
RUCAPARIB	CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3	3465.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
RUCAPARIB,1TMS,isomer #1	CN(CC1=CC=C(C2=C3CCNC(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1)[Si](C)(C)C	3252.9	Semi standard non polar	33892256
RUCAPARIB,1TMS,isomer #1	CN(CC1=CC=C(C2=C3CCNC(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1)[Si](C)(C)C	3155.1	Standard non polar	33892256
RUCAPARIB,1TMS,isomer #1	CN(CC1=CC=C(C2=C3CCNC(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1)[Si](C)(C)C	4045.4	Standard polar	33892256
RUCAPARIB,1TMS,isomer #2	CNCC1=CC=C(C2=C3CCN([Si](C)(C)C)C(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1	3090.1	Semi standard non polar	33892256
RUCAPARIB,1TMS,isomer #2	CNCC1=CC=C(C2=C3CCN([Si](C)(C)C)C(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1	3133.3	Standard non polar	33892256
RUCAPARIB,1TMS,isomer #2	CNCC1=CC=C(C2=C3CCN([Si](C)(C)C)C(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1	3679.6	Standard polar	33892256
RUCAPARIB,1TMS,isomer #3	CNCC1=CC=C(C2=C3CCNC(=O)C4=CC(F)=CC(=C43)N2[Si](C)(C)C)C=C1	3181.9	Semi standard non polar	33892256
RUCAPARIB,1TMS,isomer #3	CNCC1=CC=C(C2=C3CCNC(=O)C4=CC(F)=CC(=C43)N2[Si](C)(C)C)C=C1	2970.7	Standard non polar	33892256
RUCAPARIB,1TMS,isomer #3	CNCC1=CC=C(C2=C3CCNC(=O)C4=CC(F)=CC(=C43)N2[Si](C)(C)C)C=C1	3890.8	Standard polar	33892256
RUCAPARIB,2TMS,isomer #1	CN(CC1=CC=C(C2=C3CCNC(=O)C4=CC(F)=CC(=C43)N2[Si](C)(C)C)C=C1)[Si](C)(C)C	3278.4	Semi standard non polar	33892256
RUCAPARIB,2TMS,isomer #1	CN(CC1=CC=C(C2=C3CCNC(=O)C4=CC(F)=CC(=C43)N2[Si](C)(C)C)C=C1)[Si](C)(C)C	3080.1	Standard non polar	33892256
RUCAPARIB,2TMS,isomer #1	CN(CC1=CC=C(C2=C3CCNC(=O)C4=CC(F)=CC(=C43)N2[Si](C)(C)C)C=C1)[Si](C)(C)C	3725.3	Standard polar	33892256
RUCAPARIB,2TMS,isomer #2	CN(CC1=CC=C(C2=C3CCN([Si](C)(C)C)C(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1)[Si](C)(C)C	3145.4	Semi standard non polar	33892256
RUCAPARIB,2TMS,isomer #2	CN(CC1=CC=C(C2=C3CCN([Si](C)(C)C)C(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1)[Si](C)(C)C	3239.4	Standard non polar	33892256
RUCAPARIB,2TMS,isomer #2	CN(CC1=CC=C(C2=C3CCN([Si](C)(C)C)C(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1)[Si](C)(C)C	3559.8	Standard polar	33892256
RUCAPARIB,2TMS,isomer #3	CNCC1=CC=C(C2=C3CCN([Si](C)(C)C)C(=O)C4=CC(F)=CC(=C43)N2[Si](C)(C)C)C=C1	3086.1	Semi standard non polar	33892256
RUCAPARIB,2TMS,isomer #3	CNCC1=CC=C(C2=C3CCN([Si](C)(C)C)C(=O)C4=CC(F)=CC(=C43)N2[Si](C)(C)C)C=C1	3055.4	Standard non polar	33892256
RUCAPARIB,2TMS,isomer #3	CNCC1=CC=C(C2=C3CCN([Si](C)(C)C)C(=O)C4=CC(F)=CC(=C43)N2[Si](C)(C)C)C=C1	3437.4	Standard polar	33892256
RUCAPARIB,3TMS,isomer #1	CN(CC1=CC=C(C2=C3CCN([Si](C)(C)C)C(=O)C4=CC(F)=CC(=C43)N2[Si](C)(C)C)C=C1)[Si](C)(C)C	3183.3	Semi standard non polar	33892256
RUCAPARIB,3TMS,isomer #1	CN(CC1=CC=C(C2=C3CCN([Si](C)(C)C)C(=O)C4=CC(F)=CC(=C43)N2[Si](C)(C)C)C=C1)[Si](C)(C)C	3149.7	Standard non polar	33892256
RUCAPARIB,3TMS,isomer #1	CN(CC1=CC=C(C2=C3CCN([Si](C)(C)C)C(=O)C4=CC(F)=CC(=C43)N2[Si](C)(C)C)C=C1)[Si](C)(C)C	3347.5	Standard polar	33892256
RUCAPARIB,1TBDMS,isomer #1	CN(CC1=CC=C(C2=C3CCNC(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1)[Si](C)(C)C(C)(C)C	3492.2	Semi standard non polar	33892256
RUCAPARIB,1TBDMS,isomer #1	CN(CC1=CC=C(C2=C3CCNC(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1)[Si](C)(C)C(C)(C)C	3384.0	Standard non polar	33892256
RUCAPARIB,1TBDMS,isomer #1	CN(CC1=CC=C(C2=C3CCNC(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1)[Si](C)(C)C(C)(C)C	4140.2	Standard polar	33892256
RUCAPARIB,1TBDMS,isomer #2	CNCC1=CC=C(C2=C3CCN([Si](C)(C)C(C)(C)C)C(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1	3311.1	Semi standard non polar	33892256
RUCAPARIB,1TBDMS,isomer #2	CNCC1=CC=C(C2=C3CCN([Si](C)(C)C(C)(C)C)C(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1	3350.5	Standard non polar	33892256
RUCAPARIB,1TBDMS,isomer #2	CNCC1=CC=C(C2=C3CCN([Si](C)(C)C(C)(C)C)C(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1	3799.7	Standard polar	33892256
RUCAPARIB,1TBDMS,isomer #3	CNCC1=CC=C(C2=C3CCNC(=O)C4=CC(F)=CC(=C43)N2[Si](C)(C)C(C)(C)C)C=C1	3383.0	Semi standard non polar	33892256
RUCAPARIB,1TBDMS,isomer #3	CNCC1=CC=C(C2=C3CCNC(=O)C4=CC(F)=CC(=C43)N2[Si](C)(C)C(C)(C)C)C=C1	3208.6	Standard non polar	33892256
RUCAPARIB,1TBDMS,isomer #3	CNCC1=CC=C(C2=C3CCNC(=O)C4=CC(F)=CC(=C43)N2[Si](C)(C)C(C)(C)C)C=C1	3926.7	Standard polar	33892256
RUCAPARIB,2TBDMS,isomer #1	CN(CC1=CC=C(C2=C3CCNC(=O)C4=CC(F)=CC(=C43)N2[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3694.0	Semi standard non polar	33892256
RUCAPARIB,2TBDMS,isomer #1	CN(CC1=CC=C(C2=C3CCNC(=O)C4=CC(F)=CC(=C43)N2[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3494.2	Standard non polar	33892256
RUCAPARIB,2TBDMS,isomer #1	CN(CC1=CC=C(C2=C3CCNC(=O)C4=CC(F)=CC(=C43)N2[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3857.4	Standard polar	33892256
RUCAPARIB,2TBDMS,isomer #2	CN(CC1=CC=C(C2=C3CCN([Si](C)(C)C(C)(C)C)C(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1)[Si](C)(C)C(C)(C)C	3578.8	Semi standard non polar	33892256
RUCAPARIB,2TBDMS,isomer #2	CN(CC1=CC=C(C2=C3CCN([Si](C)(C)C(C)(C)C)C(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1)[Si](C)(C)C(C)(C)C	3634.6	Standard non polar	33892256
RUCAPARIB,2TBDMS,isomer #2	CN(CC1=CC=C(C2=C3CCN([Si](C)(C)C(C)(C)C)C(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1)[Si](C)(C)C(C)(C)C	3751.9	Standard polar	33892256
RUCAPARIB,2TBDMS,isomer #3	CNCC1=CC=C(C2=C3CCN([Si](C)(C)C(C)(C)C)C(=O)C4=CC(F)=CC(=C43)N2[Si](C)(C)C(C)(C)C)C=C1	3484.0	Semi standard non polar	33892256
RUCAPARIB,2TBDMS,isomer #3	CNCC1=CC=C(C2=C3CCN([Si](C)(C)C(C)(C)C)C(=O)C4=CC(F)=CC(=C43)N2[Si](C)(C)C(C)(C)C)C=C1	3446.2	Standard non polar	33892256
RUCAPARIB,2TBDMS,isomer #3	CNCC1=CC=C(C2=C3CCN([Si](C)(C)C(C)(C)C)C(=O)C4=CC(F)=CC(=C43)N2[Si](C)(C)C(C)(C)C)C=C1	3609.0	Standard polar	33892256
RUCAPARIB,3TBDMS,isomer #1	CN(CC1=CC=C(C2=C3CCN([Si](C)(C)C(C)(C)C)C(=O)C4=CC(F)=CC(=C43)N2[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3780.8	Semi standard non polar	33892256
RUCAPARIB,3TBDMS,isomer #1	CN(CC1=CC=C(C2=C3CCN([Si](C)(C)C(C)(C)C)C(=O)C4=CC(F)=CC(=C43)N2[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3716.5	Standard non polar	33892256
RUCAPARIB,3TBDMS,isomer #1	CN(CC1=CC=C(C2=C3CCN([Si](C)(C)C(C)(C)C)C(=O)C4=CC(F)=CC(=C43)N2[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3604.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - RUCAPARIB GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-2093000000-9317c9438733a1474b42	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - RUCAPARIB GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - RUCAPARIB 10V, Positive-QTOF	splash10-00dl-0098000000-c5186dcfaa0ec1d106bd	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RUCAPARIB 20V, Positive-QTOF	splash10-006x-0093000000-ce9e5545371575798505	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RUCAPARIB 40V, Positive-QTOF	splash10-000i-1290000000-bc4497324ad91a7645d1	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RUCAPARIB 10V, Negative-QTOF	splash10-00di-1009000000-a451868651c80eff2d39	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RUCAPARIB 20V, Negative-QTOF	splash10-00di-1049000000-472939509c227ed4a9c7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - RUCAPARIB 40V, Negative-QTOF	splash10-0006-9000000000-c6b99393f5953c3c0ece	2017-07-26	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

DB12332

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8107584

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Rucaparib

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

134689

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 RUCAPARIB (HMDB0257361)

MOL for HMDB0257361 (RUCAPARIB)

3D MOL for HMDB0257361 (RUCAPARIB)

3D SDF for HMDB0257361 (RUCAPARIB)

3D-SDF for HMDB0257361 (RUCAPARIB)

PDB for HMDB0257361 (RUCAPARIB)

3D PDB for HMDB0257361 (RUCAPARIB)

SMILES for HMDB0257361 (RUCAPARIB)

INCHI for HMDB0257361 (RUCAPARIB)

Structure for HMDB0257361 (RUCAPARIB)

3D Structure for HMDB0257361 (RUCAPARIB)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra