NP-MRD: Showing NP-Card for Purple pigment (NP0021592)

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Record Information

Version

1.0

Created at

2021-01-06 06:52:47 UTC

Updated at

2021-07-15 17:36:45 UTC

NP-MRD ID

NP0021592

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Purple pigment

Provided By

NPAtlas

Description

Purple pigment is found in Serratia marcescens. It was first documented in 1966 (PMID: 5339209). Based on a literature review very few articles have been published on 4-methoxy-5-({4-methoxy-1'H,5H-[2,2'-bipyrrole]-5-ylidene}methyl)-1H,1'H-2,2'-bipyrrole.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105173D          

 43 46  0  0  0  0            999 V2000
   -0.2960    2.7439    0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938    1.4363    0.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    0.6575    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    1.0989    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    0.0170    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    0.0812    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618    1.2142    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0013    0.9120    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0758   -0.4316    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8266   -0.9066    0.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137   -1.0394   -0.0243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -0.7581   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240   -1.6118   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -1.3015   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -0.6959    0.6830 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991   -0.5517    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    0.0566    1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814    0.2139    0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1087    0.8292    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    1.0369    2.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003    0.5594    2.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109   -1.1099   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588   -1.5685   -1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   -2.2081   -2.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -2.4460   -3.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290    3.4026    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457    2.7937    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482    3.1431    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671    2.1178    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2580    2.2154    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7787    1.6266    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0249   -0.9582    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160   -1.9250   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -2.6480   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.3565    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324   -0.0731   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578    1.0983    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153    1.5007    3.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604    0.6082    2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078   -1.1745   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -2.3563   -3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002   -3.4954   -3.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -1.7474   -4.2952 H   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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
 20 21  1  0  0  0  0
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 24 25  1  0  0  0  0
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 23 14  2  0  0  0  0
 10  6  1  0  0  0  0
 21 17  1  0  0  0  0
  1 26  1  0  0  0  0
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  1 28  1  0  0  0  0
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  8 31  1  0  0  0  0
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 10 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END

     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   -0.2960    2.7439    0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938    1.4363    0.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    0.6575    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    1.0989    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    0.0170    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    0.0812    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618    1.2142    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0013    0.9120    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0758   -0.4316    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8266   -0.9066    0.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137   -1.0394   -0.0243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -0.7581   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240   -1.6118   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -1.3015   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -0.6959    0.6830 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991   -0.5517    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    0.0566    1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814    0.2139    0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1087    0.8292    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    1.0369    2.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003    0.5594    2.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109   -1.1099   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588   -1.5685   -1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   -2.2081   -2.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -2.4460   -3.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290    3.4026    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457    2.7937    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482    3.1431    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671    2.1178    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2580    2.2154    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7787    1.6266    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0249   -0.9582    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160   -1.9250   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -2.6480   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.3565    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324   -0.0731   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578    1.0983    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153    1.5007    3.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604    0.6082    2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078   -1.1745   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -2.3563   -3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002   -3.4954   -3.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -1.7474   -4.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
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 16 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 12  3  1  0
 23 14  2  0
 10  6  1  0
 21 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 13 34  1  0
 15 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
M  END


  Mrv1652306242105173D          

 43 46  0  0  0  0            999 V2000
   -0.2960    2.7439    0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938    1.4363    0.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    0.6575    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    1.0989    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    0.0170    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    0.0812    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618    1.2142    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0013    0.9120    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0758   -0.4316    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8266   -0.9066    0.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137   -1.0394   -0.0243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -0.7581   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240   -1.6118   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -1.3015   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -0.6959    0.6830 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991   -0.5517    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    0.0566    1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814    0.2139    0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1087    0.8292    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    1.0369    2.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003    0.5594    2.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109   -1.1099   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588   -1.5685   -1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   -2.2081   -2.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -2.4460   -3.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290    3.4026    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457    2.7937    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482    3.1431    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2580    2.2154    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7787    1.6266    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0249   -0.9582    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160   -1.9250   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -2.6480   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.3565    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324   -0.0731   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578    1.0983    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153    1.5007    3.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604    0.6082    2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078   -1.1745   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -2.3563   -3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002   -3.4954   -3.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -1.7474   -4.2952 H   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 12  3  1  0  0  0  0
 23 14  2  0  0  0  0
 10  6  1  0  0  0  0
 21 17  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  4 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021592

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C([H])=C([H])C([H])=C1C1=N\C(=C(/[H])C2=C(OC([H])([H])[H])C([H])=C(N2[H])C2=C([H])C([H])=C([H])N2[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N4O2/c1-24-18-10-14(12-5-3-7-20-12)22-16(18)9-17-19(25-2)11-15(23-17)13-6-4-8-21-13/h3-11,20-22H,1-2H3/b17-9+

> <INCHI_KEY>
QEVDCWRFEOZGOP-UHFFFAOYSA-N

> <FORMULA>
C19H18N4O2

> <MOLECULAR_WEIGHT>
334.379

> <EXACT_MASS>
334.142975836

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.00367553918148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-5-({4-methoxy-1'H,5H-[2,2'-bipyrrole]-5-ylidene}methyl)-1H,1'H-2,2'-bipyrrole

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
1.8225010359999996

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.486025712300798

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.437435679714987

> <JCHEM_PKA_STRONGEST_BASIC>
4.322763533358397

> <JCHEM_POLAR_SURFACE_AREA>
78.19

> <JCHEM_REFRACTIVITY>
99.80970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-5-({4-methoxy-1'H-[2,2'-bipyrrole]-5-ylidene}methyl)-1H,1'H-2,2'-bipyrrole

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   -0.2960    2.7439    0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938    1.4363    0.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    0.6575    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    1.0989    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    0.0170    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    0.0812    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618    1.2142    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0013    0.9120    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0758   -0.4316    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8266   -0.9066    0.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137   -1.0394   -0.0243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -0.7581   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240   -1.6118   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -1.3015   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -0.6959    0.6830 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991   -0.5517    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    0.0566    1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814    0.2139    0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1087    0.8292    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    1.0369    2.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003    0.5594    2.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109   -1.1099   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588   -1.5685   -1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   -2.2081   -2.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -2.4460   -3.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290    3.4026    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457    2.7937    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482    3.1431    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671    2.1178    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2580    2.2154    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7787    1.6266    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0249   -0.9582    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160   -1.9250   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -2.6480   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.3565    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324   -0.0731   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578    1.0983    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153    1.5007    3.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604    0.6082    2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078   -1.1745   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -2.3563   -3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002   -3.4954   -3.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -1.7474   -4.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 12  3  1  0
 23 14  2  0
 10  6  1  0
 21 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 13 34  1  0
 15 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.296   2.744   0.970  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.194   1.436   0.485  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.320   0.658   0.338  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.554   1.099   0.499  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.495   0.017   0.267  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.944   0.081   0.341  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.662   1.214   0.633  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.001   0.912   0.617  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.076  -0.432   0.310  0.00  0.00           C+0
HETATM   10  N   UNK     0      -5.827  -0.907   0.149  0.00  0.00           N+0
HETATM   11  N   UNK     0      -2.814  -1.039  -0.024  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.398  -0.758  -0.012  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.424  -1.612  -0.266  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.978  -1.302  -0.243  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.706  -0.696   0.683  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.999  -0.552   0.312  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.084   0.057   1.065  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.381   0.214   0.645  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.109   0.829   1.647  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.204   1.037   2.687  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.000   0.559   2.298  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.111  -1.110  -0.951  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.859  -1.569  -1.281  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.449  -2.208  -2.445  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.401  -2.446  -3.455  0.00  0.00           C+0
HETATM   26  H   UNK     0      -0.929   3.403   0.345  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.746   2.794   1.986  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.748   3.143   1.073  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.867   2.118   0.766  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.258   2.215   0.846  0.00  0.00           H+0
HETATM   31  H   UNK     0      -7.779   1.627   0.814  0.00  0.00           H+0
HETATM   32  H   UNK     0      -8.025  -0.958   0.226  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.616  -1.925  -0.092  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.721  -2.648  -0.516  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.391  -0.357   1.623  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.832  -0.073  -0.308  0.00  0.00           H+0
HETATM   37  H   UNK     0       7.158   1.098   1.640  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.415   1.501   3.647  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.160   0.608   2.923  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.008  -1.175  -1.568  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.448  -2.356  -3.106  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.300  -3.495  -3.831  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.202  -1.747  -4.295  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8   30                                                  
CONECT    8    7    9   31                                                  
CONECT    9    8   10   32                                                  
CONECT   10    9    6   33                                                  
CONECT   11    5   12                                                       
CONECT   12   11   13    3                                                  
CONECT   13   12   14   34                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16   35                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19   36                                                  
CONECT   19   18   20   37                                                  
CONECT   20   19   21   38                                                  
CONECT   21   20   17   39                                                  
CONECT   22   16   23   40                                                  
CONECT   23   22   24   14                                                  
CONECT   24   23   25                                                       
CONECT   25   24   41   42   43                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   13                                                            
CONECT   35   15                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   25                                                            
CONECT   42   25                                                            
CONECT   43   25                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

RDKit          3D

43 46  0  0  0  0  0  0  0  0999 V2000
   -0.2960    2.7439    0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938    1.4363    0.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    0.6575    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    1.0989    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    0.0170    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    0.0812    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618    1.2142    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0013    0.9120    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0758   -0.4316    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8266   -0.9066    0.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137   -1.0394   -0.0243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -0.7581   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240   -1.6118   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -1.3015   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -0.6959    0.6830 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991   -0.5517    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    0.0566    1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814    0.2139    0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1087    0.8292    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    1.0369    2.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003    0.5594    2.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109   -1.1099   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588   -1.5685   -1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   -2.2081   -2.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -2.4460   -3.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290    3.4026    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457    2.7937    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482    3.1431    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671    2.1178    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2580    2.2154    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7787    1.6266    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0249   -0.9582    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160   -1.9250   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -2.6480   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.3565    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324   -0.0731   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578    1.0983    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153    1.5007    3.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604    0.6082    2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078   -1.1745   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -2.3563   -3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002   -3.4954   -3.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -1.7474   -4.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 12  3  1  0
 23 14  2  0
 10  6  1  0
 21 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 13 34  1  0
 15 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈N₄O₂

Average Mass

334.3790 Da

Monoisotopic Mass

334.14298 Da

IUPAC Name

4-methoxy-5-({4-methoxy-1'H,5H-[2,2'-bipyrrole]-5-ylidene}methyl)-1H,1'H-2,2'-bipyrrole

Traditional Name

4-methoxy-5-({4-methoxy-1'H-[2,2'-bipyrrole]-5-ylidene}methyl)-1H,1'H-2,2'-bipyrrole

CAS Registry Number

Not Available

SMILES

COC1=CC(=NC1=CC1=C(OC)C=C(N1)C1=CC=CN1)C1=CC=CN1

InChI Identifier

InChI=1S/C19H18N4O2/c1-24-18-10-14(12-5-3-7-20-12)22-16(18)9-17-19(25-2)11-15(23-17)13-6-4-8-21-13/h3-11,20-22H,1-2H3

InChI Key

QEVDCWRFEOZGOP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Serratia marcescens	NPAtlas	5339209

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as dipyrrins. These are compounds containing two pyrrole rings fused via a methine (-C=) group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Dipyrrins

Alternative Parents

Substituents

Dipyrrin
Alkyl aryl ether
Heteroaromatic compound
Ketimine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	3.26	ALOGPS
logP	1.82	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.44	ChemAxon
pKa (Strongest Basic)	4.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.19 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.81 m³·mol⁻¹	ChemAxon
Polarizability	37 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008672

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135846969

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Janes DW, Goldschmidt ME, Cash HP, Williams RP: Production of purple pigment by a mutant of Serratia marcescens. Tex Rep Biol Med. 1966 Fall;24(3):489-93. [PubMed:5339209 ]

Showing NP-Card for Purple pigment (NP0021592)

MOL for NP0021592 (Purple pigment)

3D MOL for NP0021592 (Purple pigment)

3D SDF for NP0021592 (Purple pigment)

3D-SDF for NP0021592 (Purple pigment)

PDB for NP0021592 (Purple pigment)

3D PDB for NP0021592 (Purple pigment)

SMILES for NP0021592 (Purple pigment)

INCHI for NP0021592 (Purple pigment)

Structure for NP0021592 (Purple pigment)

3D Structure for NP0021592 (Purple pigment)