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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2018-06-07 00:53:56 UTC

Update Date

2022-03-07 03:18:15 UTC

HMDB ID

HMDB0240273

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pyrvinium

Description

Pyrvinium, 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  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

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

  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

$$$$

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

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

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

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

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈N₃

Average Molecular Weight

382.53

Monoisotopic Molecular Weight

382.227774334

IUPAC Name

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

Traditional Name

pyrvinium

CAS Registry Number

Not 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 Key

QMHSXPLYMTVAMK-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Phenylpyrroles

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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

quinolinium ion (CHEBI:8687 )

Ontology

Not Available

Exogenous (HMDB: HMDB0240273)

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	2.04	ALOGPS
logP	1.41	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	1.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.05 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	136.12 m³·mol⁻¹	ChemAxon
Polarizability	47.31 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	193.392	30932474
DeepCCS	[M-H]-	190.996	30932474
DeepCCS	[M-2H]-	224.022	30932474
DeepCCS	[M+Na]+	199.305	30932474
AllCCS	[M+H]+	198.4	32859911
AllCCS	[M+H-H2O]+	195.5	32859911
AllCCS	[M+NH4]+	201.1	32859911
AllCCS	[M+Na]+	201.9	32859911
AllCCS	[M-H]-	202.1	32859911
AllCCS	[M+Na-2H]-	202.2	32859911
AllCCS	[M+HCOO]-	202.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
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	4552.1	Standard polar	33892256
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	3244.1	Standard non polar	33892256
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	3701.9	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 - Pyrvinium GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrvinium GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrvinium 10V, Positive-QTOF	splash10-001i-0009000000-0c34769c081354306482	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrvinium 20V, Positive-QTOF	splash10-001i-0009000000-abfe77506638f6dde645	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrvinium 40V, Positive-QTOF	splash10-002r-0339000000-d526b0dfdae0915962be	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrvinium 10V, Negative-QTOF	splash10-001i-0009000000-16d3c39e16467c959715	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrvinium 20V, Negative-QTOF	splash10-001i-0009000000-39764a57c3becd721f8f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrvinium 40V, Negative-QTOF	splash10-0079-1109000000-5b4bc26b178544eb75e6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrvinium 10V, Positive-QTOF	splash10-001i-0009000000-4a3038e3c1dd151c32b9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrvinium 20V, Positive-QTOF	splash10-001i-0009000000-861c59f799d252cb65d8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrvinium 40V, Positive-QTOF	splash10-00fr-2923000000-60ce3ae3b9ebf447b464	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06816

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21125

KEGG Compound ID

C07412

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pyrvinium

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

8687

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

Not Available

Showing metabocard for Pyrvinium (HMDB0240273)

MOL for HMDB0240273 (Pyrvinium)

3D MOL for HMDB0240273 (Pyrvinium)

3D SDF for HMDB0240273 (Pyrvinium)

3D-SDF for HMDB0240273 (Pyrvinium)

PDB for HMDB0240273 (Pyrvinium)

3D PDB for HMDB0240273 (Pyrvinium)

SMILES for HMDB0240273 (Pyrvinium)

INCHI for HMDB0240273 (Pyrvinium)

Structure for HMDB0240273 (Pyrvinium)

3D Structure for HMDB0240273 (Pyrvinium)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra