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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:56:12 UTC

Update Date

2021-09-26 23:11:11 UTC

HMDB ID

HMDB0255929

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Olaparib

Description

Olaparib, also known as lynparza or azd-2281, belongs to the class of organic compounds known as phthalazinones. Phthalazinones are compounds containing a phthalazine bearing a ketone group. Based on a literature review a significant number of articles have been published on Olaparib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Olaparib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Olaparib 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


  Mrv0541 05031418332D          

 32 36  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15  5  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  3  2  0  0  0  0
 18  4  2  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 20 19  2  0  0  0  0
 21 14  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 16  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  2  0  0  0  0
 27 22  2  0  0  0  0
 27 26  1  0  0  0  0
 28  9  1  0  0  0  0
 28 10  1  0  0  0  0
 28 23  1  0  0  0  0
 29 11  1  0  0  0  0
 29 12  1  0  0  0  0
 29 24  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  2  0  0  0  0
 32 24  2  0  0  0  0
M  END

HMDB0255929
     RDKit          3D
Olaparib
 55 59  0  0  0  0  0  0  0  0999 V2000
    0.6759    1.4981    1.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288    0.5769    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806    0.3740   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   -0.4538   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -0.6460   -1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -1.6019   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2726   -1.0931    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991   -1.4677    1.5127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8459   -1.0238    2.5008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8500   -0.1602    2.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6701    0.3458    3.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0736    0.2562    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0923    1.1362    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3547    1.5620   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5645    1.0849   -1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317    0.2031   -1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2842   -0.2110   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    0.0238   -2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    0.8785   -2.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    1.0267   -1.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    1.8491   -1.7231 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -0.2392    0.7938 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753   -1.3276   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -1.0413   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5143   -0.6876    0.1112 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7416   -0.1273   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004    0.0785   -1.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8387    0.2779    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701    1.6550    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271    0.4056    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -0.9251    1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968   -0.0497    1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -0.9825    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733   -1.9113   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711   -2.5162   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6148   -0.0095    3.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6877    1.4824    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1674    2.2567   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7201    1.3827   -2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148   -0.1955   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352   -0.1226   -3.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    1.3823   -3.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -1.3132   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921   -2.2869    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -1.9243   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779   -0.1934   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7275    0.1553    1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0621    2.1634   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7694    2.3131    1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0357    0.1399    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724   -0.0558   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.6930    2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835   -2.0058    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    1.0010    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.2437    2.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 25 31  1  0
 31 32  1  0
 20  3  1  0
 32 22  1  0
 17  7  1  0
 30 28  1  0
 17 12  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 28 47  1  0
 29 48  1  0
 29 49  1  0
 30 50  1  0
 30 51  1  0
 31 52  1  0
 31 53  1  0
 32 54  1  0
 32 55  1  0
M  END


  Mrv0541 05031418332D          

 32 36  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15  5  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  3  2  0  0  0  0
 18  4  2  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 20 19  2  0  0  0  0
 21 14  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 16  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  2  0  0  0  0
 27 22  2  0  0  0  0
 27 26  1  0  0  0  0
 28  9  1  0  0  0  0
 28 10  1  0  0  0  0
 28 23  1  0  0  0  0
 29 11  1  0  0  0  0
 29 12  1  0  0  0  0
 29 24  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  2  0  0  0  0
 32 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255929

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)

> <INCHI_KEY>
FDLYAMZZIXQODN-UHFFFAOYSA-N

> <FORMULA>
C24H23FN4O3

> <MOLECULAR_WEIGHT>
434.4628

> <EXACT_MASS>
434.175418827

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.032945144592965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[3-(4-cyclopropanecarbonylpiperazine-1-carbonyl)-4-fluorophenyl]methyl}phthalazin-1-ol

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.316386892333334

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.752519027729063

> <JCHEM_PKA_STRONGEST_BASIC>
2.2143144503960945

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
118.63109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
olaparib

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255929
     RDKit          3D
Olaparib
 55 59  0  0  0  0  0  0  0  0999 V2000
    0.6759    1.4981    1.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288    0.5769    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806    0.3740   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   -0.4538   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -0.6460   -1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -1.6019   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2726   -1.0931    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991   -1.4677    1.5127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8459   -1.0238    2.5008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8500   -0.1602    2.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6701    0.3458    3.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0736    0.2562    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0923    1.1362    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3547    1.5620   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5645    1.0849   -1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317    0.2031   -1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2842   -0.2110   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    0.0238   -2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    0.8785   -2.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    1.0267   -1.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    1.8491   -1.7231 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -0.2392    0.7938 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753   -1.3276   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -1.0413   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5143   -0.6876    0.1112 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7416   -0.1273   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004    0.0785   -1.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8387    0.2779    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701    1.6550    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271    0.4056    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -0.9251    1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968   -0.0497    1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -0.9825    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733   -1.9113   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711   -2.5162   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6148   -0.0095    3.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6877    1.4824    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1674    2.2567   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7201    1.3827   -2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148   -0.1955   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352   -0.1226   -3.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    1.3823   -3.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -1.3132   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921   -2.2869    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -1.9243   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779   -0.1934   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7275    0.1553    1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0621    2.1634   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7694    2.3131    1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0357    0.1399    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724   -0.0558   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.6930    2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835   -2.0058    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    1.0010    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.2437    2.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 25 31  1  0
 31 32  1  0
 20  3  1  0
 32 22  1  0
 17  7  1  0
 30 28  1  0
 17 12  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 28 47  1  0
 29 48  1  0
 29 49  1  0
 30 50  1  0
 30 51  1  0
 31 52  1  0
 31 53  1  0
 32 54  1  0
 32 55  1  0
M  END

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   17                                                       
CONECT    4    2   18                                                       
CONECT    5    8   15                                                       
CONECT    6    7   16                                                       
CONECT    7    6   16                                                       
CONECT    8    5   20                                                       
CONECT    9   11   28                                                       
CONECT   10   12   28                                                       
CONECT   11    9   29                                                       
CONECT   12   10   29                                                       
CONECT   13   15   19                                                       
CONECT   14   15   21                                                       
CONECT   15    5   13   14                                                  
CONECT   16    6    7   23                                                  
CONECT   17    3   18   21                                                  
CONECT   18    4   17   22                                                  
CONECT   19   13   20   24                                                  
CONECT   20    8   19   25                                                  
CONECT   21   14   17   26                                                  
CONECT   22   18   27   30                                                  
CONECT   23   16   28   31                                                  
CONECT   24   19   29   32                                                  
CONECT   25   20                                                            
CONECT   26   21   27                                                       
CONECT   27   22   26                                                       
CONECT   28    9   10   23                                                  
CONECT   29   11   12   24                                                  
CONECT   30   22                                                            
CONECT   31   23                                                            
CONECT   32   24                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0255929
HETATM    1  O1  UNL     1       0.676   1.498   1.533  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.829   0.577   0.705  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.181   0.374  -0.320  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.262  -0.454  -0.147  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.234  -0.646  -1.138  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.354  -1.602  -0.829  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.273  -1.093   0.209  1.00  0.00           C  
HETATM    8  N1  UNL     1      -4.099  -1.468   1.513  1.00  0.00           N  
HETATM    9  N2  UNL     1      -4.846  -1.024   2.501  1.00  0.00           N  
HETATM   10  C7  UNL     1      -5.850  -0.160   2.323  1.00  0.00           C  
HETATM   11  O2  UNL     1      -6.670   0.346   3.310  1.00  0.00           O  
HETATM   12  C8  UNL     1      -6.074   0.256   1.010  1.00  0.00           C  
HETATM   13  C9  UNL     1      -7.092   1.136   0.715  1.00  0.00           C  
HETATM   14  C10 UNL     1      -7.355   1.562  -0.567  1.00  0.00           C  
HETATM   15  C11 UNL     1      -6.565   1.085  -1.586  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.532   0.203  -1.347  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.284  -0.211  -0.050  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.089   0.024  -2.322  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.012   0.879  -2.558  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.093   1.027  -1.551  1.00  0.00           C  
HETATM   21  F1  UNL     1       0.980   1.849  -1.723  1.00  0.00           F  
HETATM   22  N3  UNL     1       1.984  -0.239   0.794  1.00  0.00           N  
HETATM   23  C17 UNL     1       2.175  -1.328  -0.178  1.00  0.00           C  
HETATM   24  C18 UNL     1       3.518  -1.041  -0.868  1.00  0.00           C  
HETATM   25  N4  UNL     1       4.514  -0.688   0.111  1.00  0.00           N  
HETATM   26  C19 UNL     1       5.742  -0.127  -0.285  1.00  0.00           C  
HETATM   27  O3  UNL     1       6.000   0.078  -1.531  1.00  0.00           O  
HETATM   28  C20 UNL     1       6.839   0.278   0.628  1.00  0.00           C  
HETATM   29  C21 UNL     1       7.470   1.655   0.243  1.00  0.00           C  
HETATM   30  C22 UNL     1       8.227   0.406   0.101  1.00  0.00           C  
HETATM   31  C23 UNL     1       4.216  -0.925   1.493  1.00  0.00           C  
HETATM   32  C24 UNL     1       2.997  -0.050   1.811  1.00  0.00           C  
HETATM   33  H1  UNL     1      -1.359  -0.982   0.813  1.00  0.00           H  
HETATM   34  H2  UNL     1      -3.873  -1.911  -1.754  1.00  0.00           H  
HETATM   35  H3  UNL     1      -2.871  -2.516  -0.426  1.00  0.00           H  
HETATM   36  H4  UNL     1      -7.615  -0.010   3.487  1.00  0.00           H  
HETATM   37  H5  UNL     1      -7.688   1.482   1.562  1.00  0.00           H  
HETATM   38  H6  UNL     1      -8.167   2.257  -0.755  1.00  0.00           H  
HETATM   39  H7  UNL     1      -6.720   1.383  -2.625  1.00  0.00           H  
HETATM   40  H8  UNL     1      -4.915  -0.196  -2.116  1.00  0.00           H  
HETATM   41  H9  UNL     1      -2.835  -0.123  -3.119  1.00  0.00           H  
HETATM   42  H10 UNL     1      -0.941   1.382  -3.503  1.00  0.00           H  
HETATM   43  H11 UNL     1       1.406  -1.313  -0.948  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.292  -2.287   0.345  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.772  -1.924  -1.467  1.00  0.00           H  
HETATM   46  H14 UNL     1       3.378  -0.193  -1.560  1.00  0.00           H  
HETATM   47  H15 UNL     1       6.728   0.155   1.724  1.00  0.00           H  
HETATM   48  H16 UNL     1       7.062   2.163  -0.640  1.00  0.00           H  
HETATM   49  H17 UNL     1       7.769   2.313   1.082  1.00  0.00           H  
HETATM   50  H18 UNL     1       9.036   0.140   0.805  1.00  0.00           H  
HETATM   51  H19 UNL     1       8.372  -0.056  -0.908  1.00  0.00           H  
HETATM   52  H20 UNL     1       5.000  -0.693   2.207  1.00  0.00           H  
HETATM   53  H21 UNL     1       3.883  -2.006   1.598  1.00  0.00           H  
HETATM   54  H22 UNL     1       3.363   1.001   1.696  1.00  0.00           H  
HETATM   55  H23 UNL     1       2.620  -0.244   2.827  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   22
CONECT    3    4    4   20
CONECT    4    5   33
CONECT    5    6   18   18
CONECT    6    7   34   35
CONECT    7    8    8   17
CONECT    8    9
CONECT    9   10   10
CONECT   10   11   12
CONECT   11   36
CONECT   12   13   13   17
CONECT   13   14   37
CONECT   14   15   15   38
CONECT   15   16   39
CONECT   16   17   17   40
CONECT   18   19   41
CONECT   19   20   20   42
CONECT   20   21
CONECT   22   23   32
CONECT   23   24   43   44
CONECT   24   25   45   46
CONECT   25   26   31
CONECT   26   27   27   28
CONECT   28   29   30   47
CONECT   29   30   48   49
CONECT   30   50   51
CONECT   31   32   52   53
CONECT   32   54   55
END

HMDB0255929
     RDKit          3D
Olaparib
 55 59  0  0  0  0  0  0  0  0999 V2000
    0.6759    1.4981    1.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288    0.5769    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806    0.3740   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   -0.4538   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -0.6460   -1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -1.6019   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2726   -1.0931    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991   -1.4677    1.5127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8459   -1.0238    2.5008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8500   -0.1602    2.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6701    0.3458    3.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0736    0.2562    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0923    1.1362    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3547    1.5620   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5645    1.0849   -1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317    0.2031   -1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2842   -0.2110   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    0.0238   -2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    0.8785   -2.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    1.0267   -1.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    1.8491   -1.7231 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -0.2392    0.7938 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753   -1.3276   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -1.0413   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5143   -0.6876    0.1112 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7416   -0.1273   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004    0.0785   -1.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8387    0.2779    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701    1.6550    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271    0.4056    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -0.9251    1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968   -0.0497    1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -0.9825    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733   -1.9113   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711   -2.5162   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6148   -0.0095    3.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6877    1.4824    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1674    2.2567   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7201    1.3827   -2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148   -0.1955   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352   -0.1226   -3.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    1.3823   -3.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -1.3132   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921   -2.2869    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -1.9243   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779   -0.1934   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7275    0.1553    1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0621    2.1634   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7694    2.3131    1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0357    0.1399    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724   -0.0558   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.6930    2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835   -2.0058    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    1.0010    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.2437    2.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 25 31  1  0
 31 32  1  0
 20  3  1  0
 32 22  1  0
 17  7  1  0
 30 28  1  0
 17 12  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 28 47  1  0
 29 48  1  0
 29 49  1  0
 30 50  1  0
 30 51  1  0
 31 52  1  0
 31 53  1  0
 32 54  1  0
 32 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
AZD-2281	ChEBI
AZD2281	ChEBI
KU59436	ChEBI
Lynparza	ChEBI

Chemical Formula

C₂₄H₂₃FN₄O₃

Average Molecular Weight

434.4628

Monoisotopic Molecular Weight

434.175418827

IUPAC Name

4-{[3-(4-cyclopropanecarbonylpiperazine-1-carbonyl)-4-fluorophenyl]methyl}phthalazin-1-ol

Traditional Name

olaparib

CAS Registry Number

Not Available

SMILES

OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12

InChI Identifier

InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)

InChI Key

FDLYAMZZIXQODN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phthalazinones. Phthalazinones are compounds containing a phthalazine bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Phthalazinones

Alternative Parents

Substituents

Phthalazinone
2-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzoic acid or derivatives
Benzamide
Benzoyl
Fluorobenzene
Halobenzene
Monocyclic benzene moiety
Benzenoid
Pyridazine
Piperazine
Aryl fluoride
Cyclopropanecarboxylic acid or derivatives
1,4-diazinane
Aryl halide
Heteroaromatic compound
Vinylogous halide
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Azacycle
Organofluoride
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cyclopropanes (CHEBI:83766 )
monofluorobenzenes (CHEBI:83766 )
phthalazines (CHEBI:83766 )
N-acylpiperazine (CHEBI:83766 )

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	2.68	ALOGPS
logP	2.32	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.75	ChemAxon
pKa (Strongest Basic)	2.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	118.63 m³·mol⁻¹	ChemAxon
Polarizability	44.03 Å³	ChemAxon
Number of Rings	5	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-2H]-	237.185	30932474
DeepCCS	[M+Na]+	212.394	30932474
AllCCS	[M+H]+	204.1	32859911
AllCCS	[M+H-H2O]+	201.7	32859911
AllCCS	[M+NH4]+	206.2	32859911
AllCCS	[M+Na]+	206.8	32859911
AllCCS	[M-H]-	201.5	32859911
AllCCS	[M+Na-2H]-	201.8	32859911
AllCCS	[M+HCOO]-	202.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Olaparib	OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12	4439.0	Standard polar	33892256
Olaparib	OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12	3743.4	Standard non polar	33892256
Olaparib	OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12	4222.7	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 - Olaparib GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9134000000-f1a18d56bc63ebb00a2b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olaparib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olaparib GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olaparib GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - Olaparib 10V, Positive-QTOF	splash10-000i-1010900000-fe207bdf84ae3120aa46	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olaparib 20V, Positive-QTOF	splash10-0159-9151400000-41848f68d8ed4272842d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olaparib 40V, Positive-QTOF	splash10-014l-9130000000-301607657fe50f9b31e1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olaparib 10V, Negative-QTOF	splash10-001i-0201900000-4176a41bd21769b3af12	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olaparib 20V, Negative-QTOF	splash10-00lr-2903600000-6c1955e9823d10e7f00a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olaparib 40V, Negative-QTOF	splash10-03du-9712000000-8d854572ac1bc4dd2123	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

DB09074

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23343272

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Olaparib

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

83766

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 Olaparib (HMDB0255929)

MOL for HMDB0255929 (Olaparib)

3D MOL for HMDB0255929 (Olaparib)

3D SDF for HMDB0255929 (Olaparib)

3D-SDF for HMDB0255929 (Olaparib)

PDB for HMDB0255929 (Olaparib)

3D PDB for HMDB0255929 (Olaparib)

SMILES for HMDB0255929 (Olaparib)

INCHI for HMDB0255929 (Olaparib)

Structure for HMDB0255929 (Olaparib)

3D Structure for HMDB0255929 (Olaparib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra