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Showing metabocard for Pyrvinium (HMDB0240273)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2018-06-07 00:53:56 UTC
Update Date2022-03-07 03:18:15 UTC
HMDB IDHMDB0240273
Secondary Accession NumbersNone
Metabolite Identification
Common NamePyrvinium
DescriptionPyrvinium, also known as molevac or pyrcon, belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. Pyrvinium is considered to be a practically insoluble (in water) and relatively neutral molecule.
Structure
Data?1563892741
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240273 (Pyrvinium)


  Mrv1652306071803192D          

 29 32  0  0  0  0            999 V2000
    4.4624   -2.9179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980   -3.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554   -2.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749   -2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185   -3.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131   -4.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692   -1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423   -3.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229   -1.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954   -2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9540   -4.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486   -5.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -1.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   -5.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403   -1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -1.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -1.9259    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4258   -0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -1.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -2.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -1.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466   -0.2759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610   -0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  CHG  1  17   1
M  END
Download

3D MOL for HMDB0240273 (Pyrvinium)

HMDB0240273
     RDKit          3D
Pyrvinium
 57 60  0  0  0  0  0  0  0  0999 V2000
    5.3123    2.1524    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370    1.1004    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    1.1402    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -0.0289   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -0.4275   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.3707    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    0.0811    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -1.1060   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963   -1.4451   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058   -0.5337   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3723   -0.8261   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3168    0.0582    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7023   -0.2521    0.3305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4001    0.1652   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4121   -0.9370    1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583    1.2419    0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997    1.5310    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542    0.6451    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195    0.9382    0.5905 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.9066    2.2209    1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -0.7617   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -2.1038   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039   -0.0643   -0.2448 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447   -0.4629   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222   -1.3903    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0404   -1.7490   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039   -1.1833   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172   -0.2568   -1.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7163    0.0972   -1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952    2.2397   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    3.1235    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471    1.8286    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    1.9670    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247   -1.3621   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    1.3158    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -1.8356   -0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4407   -2.3732   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6915   -1.7580   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1132   -0.5101   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4781    0.2437   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0130    1.1689   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4213   -1.2016    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8712   -1.8241    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4700   -0.2185    2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5659    1.9639    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    2.4781    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559    2.5081    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391    2.9976    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087    2.2704    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713   -2.6953   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -2.6422   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665   -2.0034   -2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324   -1.8492    1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5753   -2.4712    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7318   -1.4641   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    0.1930   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1811    0.8355   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  1  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  4 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23  2  1  0
 29 24  1  0
 19  7  1  0
 18 10  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
M  CHG  1  19   1
M  END
Download

3D SDF for HMDB0240273 (Pyrvinium)


  Mrv1652306071803192D          

 29 32  0  0  0  0            999 V2000
    4.4624   -2.9179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980   -3.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554   -2.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749   -2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185   -3.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131   -4.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692   -1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423   -3.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229   -1.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954   -2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9540   -4.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486   -5.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -1.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   -5.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403   -1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -1.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -1.9259    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4258   -0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -1.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -2.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -1.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466   -0.2759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610   -0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  CHG  1  17   1
M  END
> <DATABASE_ID>
HMDB0240273

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1=CC2=C(C=C1)[N+](C)=C(\C=C\C1=C(C)N(C(C)=C1)C1=CC=CC=C1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1

> <INCHI_KEY>
QMHSXPLYMTVAMK-UHFFFAOYSA-N

> <FORMULA>
C26H28N3

> <MOLECULAR_WEIGHT>
382.53

> <EXACT_MASS>
382.227774334

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
47.309474810423765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(E)-2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl]-6-(dimethylamino)-1-methylquinolin-1-ium

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.407420982528256

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
1.4831972911350026

> <JCHEM_POLAR_SURFACE_AREA>
12.049999999999999

> <JCHEM_REFRACTIVITY>
136.1218

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrvinium

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0240273 (Pyrvinium)

HMDB0240273
     RDKit          3D
Pyrvinium
 57 60  0  0  0  0  0  0  0  0999 V2000
    5.3123    2.1524    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370    1.1004    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    1.1402    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -0.0289   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -0.4275   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.3707    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    0.0811    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -1.1060   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963   -1.4451   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058   -0.5337   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3723   -0.8261   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3168    0.0582    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7023   -0.2521    0.3305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4001    0.1652   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4121   -0.9370    1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583    1.2419    0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997    1.5310    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542    0.6451    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195    0.9382    0.5905 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.9066    2.2209    1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -0.7617   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -2.1038   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039   -0.0643   -0.2448 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447   -0.4629   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222   -1.3903    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0404   -1.7490   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039   -1.1833   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172   -0.2568   -1.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7163    0.0972   -1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952    2.2397   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    3.1235    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471    1.8286    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    1.9670    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247   -1.3621   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    1.3158    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -1.8356   -0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4407   -2.3732   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6915   -1.7580   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1132   -0.5101   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4781    0.2437   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0130    1.1689   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4213   -1.2016    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8712   -1.8241    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4700   -0.2185    2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5659    1.9639    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    2.4781    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559    2.5081    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391    2.9976    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087    2.2704    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713   -2.6953   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -2.6422   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665   -2.0034   -2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324   -1.8492    1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5753   -2.4712    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7318   -1.4641   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    0.1930   -2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1811    0.8355   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  1  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  4 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23  2  1  0
 29 24  1  0
 19  7  1  0
 18 10  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
M  CHG  1  19   1
M  END
Download

PDB for HMDB0240273 (Pyrvinium)

HEADER    PROTEIN                                 07-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JUN-18         0                                  
HETATM    1  N   UNK     0       8.330  -5.447   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       8.956  -6.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.823  -5.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.100  -4.113   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.488  -7.015   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.051  -8.099   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.663  -3.595   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.679  -6.157   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.069  -2.969   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.631  -3.952   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.114  -8.421   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.677  -9.506   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.329  -2.825   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.209  -9.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.995  -3.595   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.661  -2.825   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.328  -3.595   0.000  0.00  0.00           N+1
HETATM   18  C   UNK     0       2.661  -1.285   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.006  -2.825   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.328  -5.135   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.328  -0.515   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.006  -1.285   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.340  -3.595   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.340  -0.515   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.673  -2.825   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.673  -1.285   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -4.007  -0.515   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -4.007   1.025   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.341  -1.285   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9   10                                                  
CONECT    5    2   11                                                       
CONECT    6    2   12                                                       
CONECT    7    3   13    9                                                  
CONECT    8    3                                                            
CONECT    9    4    7                                                       
CONECT   10    4                                                            
CONECT   11    5   14                                                       
CONECT   12    6   14                                                       
CONECT   13    7   15                                                       
CONECT   14   11   12                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   19   20                                                  
CONECT   18   16   21                                                       
CONECT   19   17   22   23                                                  
CONECT   20   17                                                            
CONECT   21   18   22                                                       
CONECT   22   19   21   24                                                  
CONECT   23   19   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   26                                                       
CONECT   26   24   25   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END
Download

3D PDB for HMDB0240273 (Pyrvinium)

COMPND    HMDB0240273
HETATM    1  C1  UNL     1       5.312   2.152   0.776  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.337   1.100   0.327  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.980   1.140   0.417  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.472  -0.029  -0.111  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.075  -0.427  -0.227  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.107   0.371   0.203  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.298   0.081   0.139  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.750  -1.106  -0.394  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.096  -1.445  -0.481  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.006  -0.534  -0.004  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.372  -0.826  -0.067  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.317   0.058   0.400  1.00  0.00           C  
HETATM   13  N1  UNL     1      -7.702  -0.252   0.331  1.00  0.00           N  
HETATM   14  C13 UNL     1      -8.400   0.165  -0.894  1.00  0.00           C  
HETATM   15  C14 UNL     1      -8.412  -0.937   1.385  1.00  0.00           C  
HETATM   16  C15 UNL     1      -5.858   1.242   0.932  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.500   1.531   0.993  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.554   0.645   0.525  1.00  0.00           C  
HETATM   19  N2  UNL     1      -2.220   0.938   0.591  1.00  0.00           N1+
HETATM   20  C18 UNL     1      -1.907   2.221   1.169  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.568  -0.762  -0.516  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.485  -2.104  -1.149  1.00  0.00           C  
HETATM   23  N3  UNL     1       4.704  -0.064  -0.245  1.00  0.00           N  
HETATM   24  C21 UNL     1       6.045  -0.463  -0.505  1.00  0.00           C  
HETATM   25  C22 UNL     1       6.722  -1.390   0.259  1.00  0.00           C  
HETATM   26  C23 UNL     1       8.040  -1.749  -0.038  1.00  0.00           C  
HETATM   27  C24 UNL     1       8.704  -1.183  -1.106  1.00  0.00           C  
HETATM   28  C25 UNL     1       8.017  -0.257  -1.863  1.00  0.00           C  
HETATM   29  C26 UNL     1       6.716   0.097  -1.571  1.00  0.00           C  
HETATM   30  H1  UNL     1       6.095   2.240  -0.015  1.00  0.00           H  
HETATM   31  H2  UNL     1       4.829   3.123   0.890  1.00  0.00           H  
HETATM   32  H3  UNL     1       5.847   1.829   1.691  1.00  0.00           H  
HETATM   33  H4  UNL     1       2.417   1.967   0.840  1.00  0.00           H  
HETATM   34  H5  UNL     1       0.825  -1.362  -0.657  1.00  0.00           H  
HETATM   35  H6  UNL     1       0.473   1.316   0.635  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.065  -1.836  -0.773  1.00  0.00           H  
HETATM   37  H8  UNL     1      -3.441  -2.373  -0.898  1.00  0.00           H  
HETATM   38  H9  UNL     1      -5.691  -1.758  -0.487  1.00  0.00           H  
HETATM   39  H10 UNL     1      -8.113  -0.510  -1.738  1.00  0.00           H  
HETATM   40  H11 UNL     1      -9.478   0.244  -0.755  1.00  0.00           H  
HETATM   41  H12 UNL     1      -8.013   1.169  -1.165  1.00  0.00           H  
HETATM   42  H13 UNL     1      -9.421  -1.202   1.010  1.00  0.00           H  
HETATM   43  H14 UNL     1      -7.871  -1.824   1.758  1.00  0.00           H  
HETATM   44  H15 UNL     1      -8.470  -0.219   2.245  1.00  0.00           H  
HETATM   45  H16 UNL     1      -6.566   1.964   1.310  1.00  0.00           H  
HETATM   46  H17 UNL     1      -4.172   2.478   1.422  1.00  0.00           H  
HETATM   47  H18 UNL     1      -0.856   2.508   1.158  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.439   2.998   0.540  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.309   2.270   2.207  1.00  0.00           H  
HETATM   50  H21 UNL     1       2.671  -2.695  -0.638  1.00  0.00           H  
HETATM   51  H22 UNL     1       4.439  -2.642  -1.069  1.00  0.00           H  
HETATM   52  H23 UNL     1       3.167  -2.003  -2.217  1.00  0.00           H  
HETATM   53  H24 UNL     1       6.232  -1.849   1.099  1.00  0.00           H  
HETATM   54  H25 UNL     1       8.575  -2.471   0.553  1.00  0.00           H  
HETATM   55  H26 UNL     1       9.732  -1.464  -1.336  1.00  0.00           H  
HETATM   56  H27 UNL     1       8.528   0.193  -2.704  1.00  0.00           H  
HETATM   57  H28 UNL     1       6.181   0.836  -2.181  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3   23
CONECT    3    4   33
CONECT    4    5   21   21
CONECT    5    6    6   34
CONECT    6    7   35
CONECT    7    8    8   19
CONECT    8    9   36
CONECT    9   10   10   37
CONECT   10   11   18
CONECT   11   12   12   38
CONECT   12   13   16
CONECT   13   14   15
CONECT   14   39   40   41
CONECT   15   42   43   44
CONECT   16   17   17   45
CONECT   17   18   46
CONECT   18   19   19
CONECT   19   20
CONECT   20   47   48   49
CONECT   21   22   23
CONECT   22   50   51   52
CONECT   23   24
CONECT   24   25   25   29
CONECT   25   26   53
CONECT   26   27   27   54
CONECT   27   28   55
CONECT   28   29   29   56
CONECT   29   57
END
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SMILES for HMDB0240273 (Pyrvinium)

CN(C)C1=CC2=C(C=C1)[N+](C)=C(\C=C\C1=C(C)N(C(C)=C1)C1=CC=CC=C1)C=C2
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INCHI for HMDB0240273 (Pyrvinium)

InChI=1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC26H28N3
Average Molecular Weight382.53
Monoisotopic Molecular Weight382.227774334
IUPAC Name2-[(E)-2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl]-6-(dimethylamino)-1-methylquinolin-1-ium
Traditional Namepyrvinium
CAS Registry NumberNot Available
SMILES
CN(C)C1=CC2=C(C=C1)[N+](C)=C(\C=C\C1=C(C)N(C(C)=C1)C1=CC=CC=C1)C=C2
InChI Identifier
InChI=1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1
InChI KeyQMHSXPLYMTVAMK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrroles
Sub ClassSubstituted pyrroles
Direct ParentPhenylpyrroles
Alternative Parents
Substituents
  • Aminoquinoline
  • 1-phenylpyrrole
  • Quinoline
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • Benzenoid
  • Pyridinium
  • Pyridine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Tertiary amine
  • Azacycle
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organonitrogen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.04ALOGPS
logP1.41ChemAxon
logS-6.2ALOGPS
pKa (Strongest Basic)1.48ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.05 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity136.12 m³·mol⁻¹ChemAxon
Polarizability47.31 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+193.39230932474
DeepCCS[M-H]-190.99630932474
DeepCCS[M-2H]-224.02230932474
DeepCCS[M+Na]+199.30530932474
AllCCS[M+H]+198.432859911
AllCCS[M+H-H2O]+195.532859911
AllCCS[M+NH4]+201.132859911
AllCCS[M+Na]+201.932859911
AllCCS[M-H]-202.132859911
AllCCS[M+Na-2H]-202.232859911
AllCCS[M+HCOO]-202.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PyrviniumCN(C)C1=CC2=C(C=C1)[N+](C)=C(\C=C\C1=C(C)N(C(C)=C1)C1=CC=CC=C1)C=C24552.1Standard polar33892256
PyrviniumCN(C)C1=CC2=C(C=C1)[N+](C)=C(\C=C\C1=C(C)N(C(C)=C1)C1=CC=CC=C1)C=C23244.1Standard non polar33892256
PyrviniumCN(C)C1=CC2=C(C=C1)[N+](C)=C(\C=C\C1=C(C)N(C(C)=C1)C1=CC=CC=C1)C=C23701.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pyrvinium GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyrvinium GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrvinium 10V, Positive-QTOFsplash10-001i-0009000000-0c34769c0813543064822017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrvinium 20V, Positive-QTOFsplash10-001i-0009000000-abfe77506638f6dde6452017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrvinium 40V, Positive-QTOFsplash10-002r-0339000000-d526b0dfdae0915962be2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrvinium 10V, Negative-QTOFsplash10-001i-0009000000-16d3c39e16467c9597152017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrvinium 20V, Negative-QTOFsplash10-001i-0009000000-39764a57c3becd721f8f2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrvinium 40V, Negative-QTOFsplash10-0079-1109000000-5b4bc26b178544eb75e62017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrvinium 10V, Positive-QTOFsplash10-001i-0009000000-4a3038e3c1dd151c32b92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrvinium 20V, Positive-QTOFsplash10-001i-0009000000-861c59f799d252cb65d82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrvinium 40V, Positive-QTOFsplash10-00fr-2923000000-60ce3ae3b9ebf447b4642021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB06816
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21125
KEGG Compound IDC07412
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPyrvinium
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID8687
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available