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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:07:18 UTC

Update Date

2021-09-26 23:17:58 UTC

HMDB ID

HMDB0260047

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Zosuquidar

Description

1-(4-{3,3-difluorotetracyclo[10.4.0.0²,⁴.0⁵,¹⁰]hexadeca-1(16),5,7,9,12,14-hexaen-11-yl}piperazin-1-yl)-3-(quinolin-5-yloxy)propan-2-ol belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring. Based on a literature review very few articles have been published on 1-(4-{3,3-difluorotetracyclo[10.4.0.0²,⁴.0⁵,¹⁰]hexadeca-1(16),5,7,9,12,14-hexaen-11-yl}piperazin-1-yl)-3-(quinolin-5-yloxy)propan-2-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Zosuquidar is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Zosuquidar 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


  Mrv1652309122101072D          

 39 45  0  0  0  0            999 V2000
    4.5181    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.1570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    2.8070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    4.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    4.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    5.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    6.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    6.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    7.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    7.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    7.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    6.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3747    3.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5470   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0604   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 22 39  1  0  0  0  0
 34 39  1  0  0  0  0
M  END

HMDB0260047
     RDKit          3D
Zosuquidar
 70 76  0  0  0  0  0  0  0  0999 V2000
    2.9666   -1.3726   -1.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088   -0.0210   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 67  1  0
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 39 69  1  0
 39 70  1  0
M  END


  Mrv1652309122101072D          

 39 45  0  0  0  0            999 V2000
    4.5181    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0892    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0604   -0.0260    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  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  8 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 22 39  1  0  0  0  0
 34 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260047

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(COC1=CC=CC2=C1C=CC=N2)CN1CCN(CC1)C1C2=CC=CC=C2C2C(C3=CC=CC=C13)C2(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2

> <INCHI_KEY>
IHOVFYSQUDPMCN-UHFFFAOYSA-N

> <FORMULA>
C32H31F2N3O2

> <MOLECULAR_WEIGHT>
527.616

> <EXACT_MASS>
527.238433576

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
56.27708780117986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-{3,3-difluorotetracyclo[10.4.0.0^{2,4}.0^{5,10}]hexadeca-1(16),5,7,9,12,14-hexaen-11-yl}piperazin-1-yl)-3-(quinolin-5-yloxy)propan-2-ol

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
4.817697294

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.078877644821528

> <JCHEM_PKA_STRONGEST_BASIC>
7.630365627437691

> <JCHEM_POLAR_SURFACE_AREA>
48.83

> <JCHEM_REFRACTIVITY>
146.6752

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-{3,3-difluorotetracyclo[10.4.0.0^{2,4}.0^{5,10}]hexadeca-1(16),5,7,9,12,14-hexaen-11-yl}piperazin-1-yl)-3-(quinolin-5-yloxy)propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260047
     RDKit          3D
Zosuquidar
 70 76  0  0  0  0  0  0  0  0999 V2000
    2.9666   -1.3726   -1.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088   -0.0210   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099    0.5463    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1085    0.2669    0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323   -0.6526    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196   -1.9945    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692   -2.9086    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1611   -2.4529    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4229   -1.1221    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7029   -0.6779    0.3924 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9647    0.6226    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9507    1.5575    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6611    1.0837    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3876   -0.2535    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.7061   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863    0.4246   -0.2941 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159   -0.8455   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899   -0.7849   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987    0.1260   -0.3067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715    0.0169   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0721   -1.0425    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -1.7570    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387   -2.7905    1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9638   -3.0900    2.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919   -2.3992    1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4410   -1.3955    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4608   -0.6511   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4926    0.6927    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5677    1.5527   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1306    2.7903   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4230    3.7539   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412    3.4653   -1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825    2.2172   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    1.2434   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6522   -0.0077    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4574    0.5731   -0.8035 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4302   -0.6384    1.1402 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    1.0956    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859    1.5383   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -1.7557   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    0.2484   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    0.1836    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    1.6777    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173   -2.3661    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296   -3.9438    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9882   -3.1616    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9936    0.9797    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1859    2.5973   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8535    1.8018   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450    0.4497   -2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    1.8191   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -1.4122    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -1.4917   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572   -1.7726   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -0.4398   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233   -0.4390   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -1.5346    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8808   -3.3187    2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2678   -3.9132    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9463   -2.6245    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1879   -0.5565   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2273    0.6220    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1322    2.9583   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8807    4.7309   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155    4.2555   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790    2.0688   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490    1.9531    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    0.6362    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    2.2727    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    2.0601   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  1  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
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 28 35  1  0
 35 36  1  0
 35 37  1  0
 19 38  1  0
 38 39  1  0
 14  5  1  0
 39 16  1  0
 14  9  1  0
 34 20  1  0
 26 21  1  0
 35 27  1  0
 34 29  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
 28 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 38 67  1  0
 38 68  1  0
 39 69  1  0
 39 70  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       8.434   4.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.434   2.930   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.100   2.160   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.766   2.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.766   4.470   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       7.100   5.240   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.100   6.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.766   7.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.766   9.090   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.433   9.860   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.433  11.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.766  12.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.766  13.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.433  14.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.099  13.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.099  12.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.765  11.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.432  12.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.432  13.710   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.765  14.480   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       4.433   6.780   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.100   0.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.488  -0.048   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.617   0.999   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.088   0.545   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.431  -0.956   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.302  -2.004   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.830  -1.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.870  -2.754   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.330  -2.754   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.100  -4.088   0.000  0.00  0.00           C+0
HETATM   32  F   UNK     0       6.217  -5.349   0.000  0.00  0.00           F+0
HETATM   33  F   UNK     0       7.983  -5.349   0.000  0.00  0.00           F+0
HETATM   34  C   UNK     0       5.370  -1.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.898  -2.004   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.770  -0.956   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.112   0.545   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.584   0.999   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.713  -0.048   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21    8                                                            
CONECT   22    3   23   39                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   29   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   22   34                                                  
MASTER        0    0    0    0    0    0    0    0   39    0   90    0
END

COMPND    HMDB0260047
HETATM    1  O1  UNL     1       2.967  -1.373  -1.055  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.009  -0.021  -1.052  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.810   0.546   0.113  1.00  0.00           C  
HETATM    4  O2  UNL     1       5.109   0.267   0.187  1.00  0.00           O  
HETATM    5  C3  UNL     1       6.032  -0.653   0.329  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.820  -1.995   0.518  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.869  -2.909   0.665  1.00  0.00           C  
HETATM    8  C6  UNL     1       8.161  -2.453   0.622  1.00  0.00           C  
HETATM    9  C7  UNL     1       8.423  -1.122   0.437  1.00  0.00           C  
HETATM   10  N1  UNL     1       9.703  -0.678   0.392  1.00  0.00           N  
HETATM   11  C8  UNL     1       9.965   0.623   0.208  1.00  0.00           C  
HETATM   12  C9  UNL     1       8.951   1.558   0.058  1.00  0.00           C  
HETATM   13  C10 UNL     1       7.661   1.084   0.107  1.00  0.00           C  
HETATM   14  C11 UNL     1       7.388  -0.254   0.295  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.706   0.706  -1.242  1.00  0.00           C  
HETATM   16  N2  UNL     1       0.686   0.425  -0.294  1.00  0.00           N  
HETATM   17  C13 UNL     1       0.116  -0.846  -0.446  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.290  -0.785  -1.015  1.00  0.00           C  
HETATM   19  N3  UNL     1      -2.099   0.126  -0.307  1.00  0.00           N  
HETATM   20  C15 UNL     1      -3.472   0.017  -0.430  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.072  -1.043   0.410  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.186  -1.757   1.170  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.639  -2.791   1.993  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.964  -3.090   2.041  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.892  -2.399   1.297  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.441  -1.396   0.501  1.00  0.00           C  
HETATM   27  C22 UNL     1      -6.461  -0.651  -0.239  1.00  0.00           C  
HETATM   28  C23 UNL     1      -6.493   0.693   0.577  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.568   1.553  -0.122  1.00  0.00           C  
HETATM   30  C25 UNL     1      -6.131   2.790  -0.353  1.00  0.00           C  
HETATM   31  C26 UNL     1      -5.423   3.754  -1.011  1.00  0.00           C  
HETATM   32  C27 UNL     1      -4.141   3.465  -1.437  1.00  0.00           C  
HETATM   33  C28 UNL     1      -3.583   2.217  -1.200  1.00  0.00           C  
HETATM   34  C29 UNL     1      -4.292   1.243  -0.537  1.00  0.00           C  
HETATM   35  C30 UNL     1      -7.652  -0.008   0.166  1.00  0.00           C  
HETATM   36  F1  UNL     1      -8.457   0.573  -0.803  1.00  0.00           F  
HETATM   37  F2  UNL     1      -8.430  -0.638   1.140  1.00  0.00           F  
HETATM   38  C31 UNL     1      -1.513   1.096   0.502  1.00  0.00           C  
HETATM   39  C32 UNL     1      -0.186   1.538  -0.079  1.00  0.00           C  
HETATM   40  H1  UNL     1       2.720  -1.756  -0.152  1.00  0.00           H  
HETATM   41  H2  UNL     1       3.673   0.248  -1.967  1.00  0.00           H  
HETATM   42  H3  UNL     1       3.219   0.184   1.034  1.00  0.00           H  
HETATM   43  H4  UNL     1       3.590   1.678   0.164  1.00  0.00           H  
HETATM   44  H5  UNL     1       4.817  -2.366   0.570  1.00  0.00           H  
HETATM   45  H6  UNL     1       6.630  -3.944   0.809  1.00  0.00           H  
HETATM   46  H7  UNL     1       8.988  -3.162   0.737  1.00  0.00           H  
HETATM   47  H8  UNL     1      10.994   0.980   0.172  1.00  0.00           H  
HETATM   48  H9  UNL     1       9.186   2.597  -0.089  1.00  0.00           H  
HETATM   49  H10 UNL     1       6.853   1.802  -0.010  1.00  0.00           H  
HETATM   50  H11 UNL     1       1.345   0.450  -2.291  1.00  0.00           H  
HETATM   51  H12 UNL     1       1.875   1.819  -1.298  1.00  0.00           H  
HETATM   52  H13 UNL     1       0.165  -1.412   0.495  1.00  0.00           H  
HETATM   53  H14 UNL     1       0.682  -1.492  -1.193  1.00  0.00           H  
HETATM   54  H15 UNL     1      -1.757  -1.773  -1.083  1.00  0.00           H  
HETATM   55  H16 UNL     1      -1.160  -0.440  -2.087  1.00  0.00           H  
HETATM   56  H17 UNL     1      -3.623  -0.439  -1.504  1.00  0.00           H  
HETATM   57  H18 UNL     1      -2.129  -1.535   1.170  1.00  0.00           H  
HETATM   58  H19 UNL     1      -2.881  -3.319   2.571  1.00  0.00           H  
HETATM   59  H20 UNL     1      -5.268  -3.913   2.706  1.00  0.00           H  
HETATM   60  H21 UNL     1      -6.946  -2.625   1.325  1.00  0.00           H  
HETATM   61  H22 UNL     1      -6.188  -0.556  -1.332  1.00  0.00           H  
HETATM   62  H23 UNL     1      -6.227   0.622   1.671  1.00  0.00           H  
HETATM   63  H24 UNL     1      -7.132   2.958  -0.001  1.00  0.00           H  
HETATM   64  H25 UNL     1      -5.881   4.731  -1.189  1.00  0.00           H  
HETATM   65  H26 UNL     1      -3.615   4.256  -1.955  1.00  0.00           H  
HETATM   66  H27 UNL     1      -2.579   2.069  -1.573  1.00  0.00           H  
HETATM   67  H28 UNL     1      -2.149   1.953   0.786  1.00  0.00           H  
HETATM   68  H29 UNL     1      -1.234   0.636   1.499  1.00  0.00           H  
HETATM   69  H30 UNL     1       0.318   2.273   0.598  1.00  0.00           H  
HETATM   70  H31 UNL     1      -0.277   2.060  -1.053  1.00  0.00           H  
CONECT    1    2   40
CONECT    2    3   15   41
CONECT    3    4   42   43
CONECT    4    5
CONECT    5    6    6   14
CONECT    6    7   44
CONECT    7    8    8   45
CONECT    8    9   46
CONECT    9   10   10   14
CONECT   10   11
CONECT   11   12   12   47
CONECT   12   13   48
CONECT   13   14   14   49
CONECT   15   16   50   51
CONECT   16   17   39
CONECT   17   18   52   53
CONECT   18   19   54   55
CONECT   19   20   38
CONECT   20   21   34   56
CONECT   21   22   22   26
CONECT   22   23   57
CONECT   23   24   24   58
CONECT   24   25   59
CONECT   25   26   26   60
CONECT   26   27
CONECT   27   28   35   61
CONECT   28   29   35   62
CONECT   29   30   30   34
CONECT   30   31   63
CONECT   31   32   32   64
CONECT   32   33   65
CONECT   33   34   34   66
CONECT   35   36   37
CONECT   38   39   67   68
CONECT   39   69   70
END

HMDB0260047
     RDKit          3D
Zosuquidar
 70 76  0  0  0  0  0  0  0  0999 V2000
    2.9666   -1.3726   -1.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088   -0.0210   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099    0.5463    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1085    0.2669    0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323   -0.6526    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196   -1.9945    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692   -2.9086    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1611   -2.4529    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4229   -1.1221    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7029   -0.6779    0.3924 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9647    0.6226    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9507    1.5575    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6611    1.0837    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3876   -0.2535    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.7061   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863    0.4246   -0.2941 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159   -0.8455   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899   -0.7849   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987    0.1260   -0.3067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715    0.0169   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0721   -1.0425    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -1.7570    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387   -2.7905    1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9638   -3.0900    2.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919   -2.3992    1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4410   -1.3955    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4608   -0.6511   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4926    0.6927    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5677    1.5527   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1306    2.7903   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4230    3.7539   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412    3.4653   -1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825    2.2172   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    1.2434   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6522   -0.0077    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4574    0.5731   -0.8035 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4302   -0.6384    1.1402 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    1.0956    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859    1.5383   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -1.7557   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    0.2484   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    0.1836    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    1.6777    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173   -2.3661    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296   -3.9438    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9882   -3.1616    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9936    0.9797    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1859    2.5973   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8535    1.8018   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450    0.4497   -2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    1.8191   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -1.4122    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -1.4917   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572   -1.7726   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -0.4398   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233   -0.4390   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -1.5346    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8808   -3.3187    2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2678   -3.9132    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9463   -2.6245    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1879   -0.5565   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2273    0.6220    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1322    2.9583   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8807    4.7309   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155    4.2555   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790    2.0688   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490    1.9531    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    0.6362    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    2.2727    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    2.0601   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  1  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
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 28 35  1  0
 35 36  1  0
 35 37  1  0
 19 38  1  0
 38 39  1  0
 14  5  1  0
 39 16  1  0
 14  9  1  0
 34 20  1  0
 26 21  1  0
 35 27  1  0
 34 29  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
 28 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 38 67  1  0
 38 68  1  0
 39 69  1  0
 39 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₂H₃₁F₂N₃O₂

Average Molecular Weight

527.616

Monoisotopic Molecular Weight

527.238433576

IUPAC Name

1-(4-{3,3-difluorotetracyclo[10.4.0.0^{2,4}.0^{5,10}]hexadeca-1(16),5,7,9,12,14-hexaen-11-yl}piperazin-1-yl)-3-(quinolin-5-yloxy)propan-2-ol

Traditional Name

1-(4-{3,3-difluorotetracyclo[10.4.0.0^{2,4}.0^{5,10}]hexadeca-1(16),5,7,9,12,14-hexaen-11-yl}piperazin-1-yl)-3-(quinolin-5-yloxy)propan-2-ol

CAS Registry Number

Not Available

SMILES

OC(COC1=CC=CC2=C1C=CC=N2)CN1CCN(CC1)C1C2=CC=CC=C2C2C(C3=CC=CC=C13)C2(F)F

InChI Identifier

InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2

InChI Key

IHOVFYSQUDPMCN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Dibenzocycloheptenes

Sub Class

Not Available

Direct Parent

Dibenzocycloheptenes

Alternative Parents

Substituents

Dibenzocycloheptene
Quinoline
Alkyl aryl ether
N-alkylpiperazine
Aralkylamine
1,4-diazinane
Piperazine
Pyridine
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
1,2-aminoalcohol
Azacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organonitrogen compound
Organofluoride
Organohalogen compound
Organooxygen compound
Organic oxygen compound
Alcohol
Amine
Alkyl halide
Alkyl fluoride
Organic nitrogen compound
Organopnictogen 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	5.17	ALOGPS
logP	4.82	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	14.08	ChemAxon
pKa (Strongest Basic)	7.63	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	48.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	146.68 m³·mol⁻¹	ChemAxon
Polarizability	56.28 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	227.35	32859911
AllCCS	[M+H-H2O]+	225.876	32859911
AllCCS	[M+Na]+	229.061	32859911
AllCCS	[M+NH4]+	228.684	32859911
AllCCS	[M-H]-	212.178	32859911
AllCCS	[M+Na-2H]-	212.723	32859911
AllCCS	[M+HCOO]-	213.482	32859911
DeepCCS	[M-2H]-	241.189	30932474
DeepCCS	[M+Na]+	216.613	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Zosuquidar	OC(COC1=CC=CC2=C1C=CC=N2)CN1CCN(CC1)C1C2=CC=CC=C2C2C(C3=CC=CC=C13)C2(F)F	4654.7	Standard polar	33892256
Zosuquidar	OC(COC1=CC=CC2=C1C=CC=N2)CN1CCN(CC1)C1C2=CC=CC=C2C2C(C3=CC=CC=C13)C2(F)F	3886.8	Standard non polar	33892256
Zosuquidar	OC(COC1=CC=CC2=C1C=CC=N2)CN1CCN(CC1)C1C2=CC=CC=C2C2C(C3=CC=CC=C13)C2(F)F	4212.7	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 - Zosuquidar GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zosuquidar GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19225999

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

406793

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Zosuquidar (HMDB0260047)

MOL for HMDB0260047 (Zosuquidar)

3D MOL for HMDB0260047 (Zosuquidar)

3D SDF for HMDB0260047 (Zosuquidar)

3D-SDF for HMDB0260047 (Zosuquidar)

PDB for HMDB0260047 (Zosuquidar)

3D PDB for HMDB0260047 (Zosuquidar)

SMILES for HMDB0260047 (Zosuquidar)

INCHI for HMDB0260047 (Zosuquidar)

Structure for HMDB0260047 (Zosuquidar)

3D Structure for HMDB0260047 (Zosuquidar)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra