NP-MRD: Showing NP-Card for nigellidine-4-O-sulfite (NP0033861)

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Record Information

Version

2.0

Created at

2021-06-20 17:45:32 UTC

Updated at

2021-06-30 00:03:53 UTC

NP-MRD ID

NP0033861

Secondary Accession Numbers

None

Natural Product Identification

Common Name

nigellidine-4-O-sulfite

Provided By

JEOL Database JEOL Logo

Description

nigellidine-4-O-sulfite is found in Nigella sativa. nigellidine-4-O-sulfite was first documented in 2008 (Ali, Z., et al.). Based on a literature review very few articles have been published on [3-methyl-11-(4-oxocyclohexa-2,5-dien-1-ylidene)-6H,7H,8H,9H,11H-pyridazino[1,2-a]indazol-1-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119453D          

 44 47  0  0  0  0            999 V2000
    3.7478    1.7455   -3.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    1.2178   -2.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.0587   -1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    1.6254   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972    2.4487    0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935    2.1799    1.6336 S   0  0  1  0  0  6  0  0  0  0  0  0
    2.1792    2.6368    1.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302    2.9917    2.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313    0.7356    1.8232 O   0  5  0  0  0  1  0  0  0  0  0  0
    0.3370    0.3087   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913   -0.4829   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    0.0597    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819    1.3622    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607    1.8428    0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1755    1.0113    1.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200    1.4476    2.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313   -0.2895    1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6418   -0.7651    1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -1.8376   -0.9895 N   0  3  0  0  0  4  0  0  0  0  0  0
    0.5327   -1.8976   -1.9688 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797   -0.6067   -2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632   -0.1241   -2.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349   -3.1200   -2.6343 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3084   -4.3386   -1.9674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1845   -4.1257   -1.7225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4318   -3.0217   -0.6970 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8734    1.2339   -4.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492    1.5954   -2.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    2.8136   -3.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711    3.0656   -1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    2.0287   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    2.8648    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1940    2.4204    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031   -0.9130    2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621   -1.7473    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -0.7838   -3.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -3.0468   -3.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -3.1988   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -4.5337   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -5.2193   -2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -3.8640   -2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417   -5.0565   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -2.7621   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -3.3710    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 12  1  0  0  0  0
  3  2  2  0  0  0  0
 12 13  2  0  0  0  0
  2 22  1  0  0  0  0
 13 14  1  0  0  0  0
 22 21  2  0  0  0  0
 14 15  2  0  0  0  0
 19 20  1  0  0  0  0
 15 17  1  0  0  0  0
 21 10  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 11 10  1  0  0  0  0
 15 16  1  0  0  0  0
 10  4  2  0  0  0  0
  2  1  1  0  0  0  0
 21 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  3  1  0  0  0  0
  5  6  1  0  0  0  0
 19 11  2  0  0  0  0
  6  9  1  0  0  0  0
 19 26  1  0  0  0  0
  6  7  2  0  0  0  0
 20 23  1  0  0  0  0
  6  8  2  0  0  0  0
  3 30  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 16 33  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  CHG  2   9  -1  19   1
M  END

     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.7478    1.7455   -3.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    1.2178   -2.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.0587   -1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    1.6254   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972    2.4487    0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935    2.1799    1.6336 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.1792    2.6368    1.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302    2.9917    2.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313    0.7356    1.8232 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.3370    0.3087   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913   -0.4829   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    0.0597    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819    1.3622    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607    1.8428    0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1755    1.0113    1.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200    1.4476    2.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313   -0.2895    1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6418   -0.7651    1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -1.8376   -0.9895 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.5327   -1.8976   -1.9688 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797   -0.6067   -2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632   -0.1241   -2.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349   -3.1200   -2.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -4.3386   -1.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -4.1257   -1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -3.0217   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734    1.2339   -4.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492    1.5954   -2.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    2.8136   -3.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711    3.0656   -1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    2.0287   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    2.8648    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1940    2.4204    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031   -0.9130    2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621   -1.7473    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -0.7838   -3.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -3.0468   -3.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -3.1988   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -4.5337   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -5.2193   -2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -3.8640   -2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417   -5.0565   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -2.7621   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -3.3710    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 11 12  1  0
  3  2  2  0
 12 13  2  0
  2 22  1  0
 13 14  1  0
 22 21  2  0
 14 15  2  0
 19 20  1  0
 15 17  1  0
 21 10  1  0
 17 18  2  0
 18 12  1  0
 11 10  1  0
 15 16  1  0
 10  4  2  0
  2  1  1  0
 21 20  1  0
  4  5  1  0
  4  3  1  0
  5  6  1  0
 19 11  2  0
  6  9  1  0
 19 26  1  0
  6  7  2  0
 20 23  1  0
  6  8  2  0
  3 30  1  0
 22 36  1  0
 23 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 26 43  1  0
 26 44  1  0
 13 31  1  0
 14 32  1  0
 17 34  1  0
 18 35  1  0
 16 33  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  CHG  2   9  -1  19   1
M  END


  Mrv1652306202119453D          

 44 47  0  0  0  0            999 V2000
    3.7478    1.7455   -3.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    1.2178   -2.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.0587   -1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    1.6254   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972    2.4487    0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935    2.1799    1.6336 S   0  0  1  0  0  6  0  0  0  0  0  0
    2.1792    2.6368    1.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302    2.9917    2.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313    0.7356    1.8232 O   0  5  0  0  0  1  0  0  0  0  0  0
    0.3370    0.3087   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913   -0.4829   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    0.0597    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819    1.3622    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607    1.8428    0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1755    1.0113    1.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200    1.4476    2.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313   -0.2895    1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6418   -0.7651    1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -1.8376   -0.9895 N   0  3  0  0  0  4  0  0  0  0  0  0
    0.5327   -1.8976   -1.9688 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797   -0.6067   -2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632   -0.1241   -2.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349   -3.1200   -2.6343 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3084   -4.3386   -1.9674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1845   -4.1257   -1.7225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4318   -3.0217   -0.6970 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8734    1.2339   -4.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492    1.5954   -2.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    2.8136   -3.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711    3.0656   -1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    2.0287   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    2.8648    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1940    2.4204    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031   -0.9130    2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621   -1.7473    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -0.7838   -3.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -3.0468   -3.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -3.1988   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -4.5337   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -5.2193   -2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -3.8640   -2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417   -5.0565   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -2.7621   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -3.3710    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 12  1  0  0  0  0
  3  2  2  0  0  0  0
 12 13  2  0  0  0  0
  2 22  1  0  0  0  0
 13 14  1  0  0  0  0
 22 21  2  0  0  0  0
 14 15  2  0  0  0  0
 19 20  1  0  0  0  0
 15 17  1  0  0  0  0
 21 10  1  0  0  0  0
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 11 10  1  0  0  0  0
 15 16  1  0  0  0  0
 10  4  2  0  0  0  0
  2  1  1  0  0  0  0
 21 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  3  1  0  0  0  0
  5  6  1  0  0  0  0
 19 11  2  0  0  0  0
  6  9  1  0  0  0  0
 19 26  1  0  0  0  0
  6  7  2  0  0  0  0
 20 23  1  0  0  0  0
  6  8  2  0  0  0  0
  3 30  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 16 33  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  CHG  2   9  -1  19   1
M  END
> <DATABASE_ID>
NP0033861

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=[N+]2N(C3=C([H])C(=C([H])C(O[S]([O-])(=O)=O)=C13)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O5S/c1-12-10-15-17(16(11-12)25-26(22,23)24)18(13-4-6-14(21)7-5-13)20-9-3-2-8-19(15)20/h4-7,10-11H,2-3,8-9H2,1H3,(H,22,23,24)

> <INCHI_KEY>
PIIGHYPMPPFOCX-UHFFFAOYSA-N

> <FORMULA>
C18H18N2O5S

> <MOLECULAR_WEIGHT>
374.41

> <EXACT_MASS>
374.093642862

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.4807078789999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-(4-hydroxyphenyl)-3-methyl-1-(sulfooxy)-6H,7H,8H,9H-10lambda5-pyridazino[1,2-a]indazol-10-ylium

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
-0.6299741914717454

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.974190188358463

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6442415983091099

> <JCHEM_PKA_STRONGEST_BASIC>
-5.537372780670926

> <JCHEM_POLAR_SURFACE_AREA>
95.47

> <JCHEM_REFRACTIVITY>
117.25690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(4-hydroxyphenyl)-3-methyl-1-(sulfooxy)-6H,7H,8H,9H-10lambda5-pyridazino[1,2-a]indazol-10-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.7478    1.7455   -3.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    1.2178   -2.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.0587   -1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    1.6254   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972    2.4487    0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935    2.1799    1.6336 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.1792    2.6368    1.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302    2.9917    2.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313    0.7356    1.8232 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.3370    0.3087   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913   -0.4829   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    0.0597    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819    1.3622    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607    1.8428    0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1755    1.0113    1.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200    1.4476    2.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313   -0.2895    1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6418   -0.7651    1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -1.8376   -0.9895 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.5327   -1.8976   -1.9688 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797   -0.6067   -2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632   -0.1241   -2.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349   -3.1200   -2.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -4.3386   -1.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -4.1257   -1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -3.0217   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734    1.2339   -4.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492    1.5954   -2.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    2.8136   -3.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711    3.0656   -1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    2.0287   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    2.8648    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1940    2.4204    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031   -0.9130    2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621   -1.7473    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -0.7838   -3.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -3.0468   -3.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -3.1988   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -4.5337   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -5.2193   -2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -3.8640   -2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417   -5.0565   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -2.7621   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -3.3710    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 11 12  1  0
  3  2  2  0
 12 13  2  0
  2 22  1  0
 13 14  1  0
 22 21  2  0
 14 15  2  0
 19 20  1  0
 15 17  1  0
 21 10  1  0
 17 18  2  0
 18 12  1  0
 11 10  1  0
 15 16  1  0
 10  4  2  0
  2  1  1  0
 21 20  1  0
  4  5  1  0
  4  3  1  0
  5  6  1  0
 19 11  2  0
  6  9  1  0
 19 26  1  0
  6  7  2  0
 20 23  1  0
  6  8  2  0
  3 30  1  0
 22 36  1  0
 23 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 26 43  1  0
 26 44  1  0
 13 31  1  0
 14 32  1  0
 17 34  1  0
 18 35  1  0
 16 33  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  CHG  2   9  -1  19   1
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.748   1.746  -3.314  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.545   1.218  -2.578  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.890   2.059  -1.652  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.799   1.625  -0.891  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.297   2.449   0.085  0.00  0.00           O+0
HETATM    6  S   UNK     0       0.794   2.180   1.634  0.00  0.00           S+0
HETATM    7  O   UNK     0       2.179   2.637   1.639  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.130   2.992   2.418  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.631   0.736   1.823  0.00  0.00           O-1
HETATM   10  C   UNK     0       0.337   0.309  -1.120  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.791  -0.483  -0.546  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.009   0.060   0.319  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.482   1.362   0.125  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.561   1.843   0.872  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.176   1.011   1.799  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.220   1.448   2.557  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.731  -0.290   1.990  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.642  -0.765   1.256  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.641  -1.838  -0.990  0.00  0.00           N+1
HETATM   20  N   UNK     0       0.533  -1.898  -1.969  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.080  -0.607  -2.026  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.163  -0.124  -2.752  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.935  -3.120  -2.634  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.308  -4.339  -1.967  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.185  -4.126  -1.722  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.432  -3.022  -0.697  0.00  0.00           C+0
HETATM   27  H   UNK     0       3.873   1.234  -4.274  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.649   1.595  -2.712  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.636   2.814  -3.528  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.271   3.066  -1.473  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.036   2.029  -0.607  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.896   2.865   0.723  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.194   2.420   2.563  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.203  -0.913   2.744  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.262  -1.747   1.508  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.704  -0.784  -3.418  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.610  -3.047  -3.678  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.026  -3.199  -2.616  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.809  -4.534  -1.011  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.463  -5.219  -2.600  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.674  -3.864  -2.669  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.642  -5.056  -1.369  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.494  -2.762  -0.699  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.146  -3.371   0.301  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3   22    1                                                  
CONECT    3    2    4   30                                                  
CONECT    4   10    5    3                                                  
CONECT    5    4    6                                                       
CONECT    6    5    9    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10   21   11    4                                                  
CONECT   11   12   10   19                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   31                                                  
CONECT   14   13   15   32                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15   33                                                       
CONECT   17   15   18   34                                                  
CONECT   18   17   12   35                                                  
CONECT   19   20   11   26                                                  
CONECT   20   19   21   23                                                  
CONECT   21   22   10   20                                                  
CONECT   22    2   21   36                                                  
CONECT   23   24   20   37   38                                             
CONECT   24   23   25   39   40                                             
CONECT   25   24   26   41   42                                             
CONECT   26   25   19   43   44                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   24                                                            
CONECT   41   25                                                            
CONECT   42   25                                                            
CONECT   43   26                                                            
CONECT   44   26                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

RDKit          3D

44 47  0  0  0  0  0  0  0  0999 V2000
    3.7478    1.7455   -3.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    1.2178   -2.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.0587   -1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    1.6254   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972    2.4487    0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935    2.1799    1.6336 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.1792    2.6368    1.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302    2.9917    2.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313    0.7356    1.8232 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.3370    0.3087   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913   -0.4829   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    0.0597    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819    1.3622    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607    1.8428    0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1755    1.0113    1.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200    1.4476    2.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313   -0.2895    1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6418   -0.7651    1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -1.8376   -0.9895 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.5327   -1.8976   -1.9688 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797   -0.6067   -2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632   -0.1241   -2.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349   -3.1200   -2.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -4.3386   -1.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -4.1257   -1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -3.0217   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734    1.2339   -4.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492    1.5954   -2.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    2.8136   -3.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711    3.0656   -1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    2.0287   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    2.8648    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1940    2.4204    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031   -0.9130    2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621   -1.7473    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -0.7838   -3.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -3.0468   -3.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -3.1988   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -4.5337   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -5.2193   -2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -3.8640   -2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417   -5.0565   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -2.7621   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -3.3710    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 11 12  1  0
  3  2  2  0
 12 13  2  0
  2 22  1  0
 13 14  1  0
 22 21  2  0
 14 15  2  0
 19 20  1  0
 15 17  1  0
 21 10  1  0
 17 18  2  0
 18 12  1  0
 11 10  1  0
 15 16  1  0
 10  4  2  0
  2  1  1  0
 21 20  1  0
  4  5  1  0
  4  3  1  0
  5  6  1  0
 19 11  2  0
  6  9  1  0
 19 26  1  0
  6  7  2  0
 20 23  1  0
  6  8  2  0
  3 30  1  0
 22 36  1  0
 23 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 26 43  1  0
 26 44  1  0
 13 31  1  0
 14 32  1  0
 17 34  1  0
 18 35  1  0
 16 33  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  CHG  2   9  -1  19   1
M  END

View in JSmol

Synonyms

Value	Source
[3-Methyl-11-(4-oxocyclohexa-2,5-dien-1-ylidene)-6H,7H,8H,9H,11H-pyridazino[1,2-a]indazol-1-yl]oxidanesulfonate	Generator
[3-Methyl-11-(4-oxocyclohexa-2,5-dien-1-ylidene)-6H,7H,8H,9H,11H-pyridazino[1,2-a]indazol-1-yl]oxidanesulphonate	Generator
[3-Methyl-11-(4-oxocyclohexa-2,5-dien-1-ylidene)-6H,7H,8H,9H,11H-pyridazino[1,2-a]indazol-1-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₈H₁₈N₂O₅S

Average Mass

374.4100 Da

Monoisotopic Mass

374.09364 Da

IUPAC Name

11-(4-hydroxyphenyl)-3-methyl-1-(sulfooxy)-6H,7H,8H,9H-10lambda5-pyridazino[1,2-a]indazol-10-ylium

Traditional Name

11-(4-hydroxyphenyl)-3-methyl-1-(sulfooxy)-6H,7H,8H,9H-10lambda5-pyridazino[1,2-a]indazol-10-ylium

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=[N+]2N(C3=C([H])C(=C([H])C(O[S]([O-])(=O)=O)=C13)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C18H18N2O5S/c1-12-10-15-17(16(11-12)25-26(22,23)24)18(13-4-6-14(21)7-5-13)20-9-3-2-8-19(15)20/h4-7,10-11H,2-3,8-9H2,1H3,(H,22,23,24)

InChI Key

PIIGHYPMPPFOCX-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nigella sativa	JEOL database	Ali, Z., et al, J. Nat. Prod. 71, 1111 (2008)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as pyridazinoindazoles. These are compounds containing a pyridazinoindazole moiety, which consists of a pyridazine ring fused to an indazole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrazoles

Sub Class

Indazoles

Direct Parent

Pyridazinoindazoles

Alternative Parents

Substituents

Pyridazinoindazole
Arylsulfate
P-quinomethane
Quinomethane
Pyridazine
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Azole
Organic sulfuric acid or derivatives
Pyrazole
Heteroaromatic compound
Ketone
Cyclic ketone
Azacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.5	ALOGPS
logP	-0.63	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	95.47 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	117.26 m³·mol⁻¹	ChemAxon
Polarizability	37.48 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28285385

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102575929

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ali, Z., et al. (2008). Ali, Z., et al, J. Nat. Prod. 71, 1111 (2008). J. Nat. Prod..

Showing NP-Card for nigellidine-4-O-sulfite (NP0033861)

MOL for NP0033861 (nigellidine-4-O-sulfite)

3D MOL for NP0033861 (nigellidine-4-O-sulfite)

3D SDF for NP0033861 (nigellidine-4-O-sulfite)

3D-SDF for NP0033861 (nigellidine-4-O-sulfite)

PDB for NP0033861 (nigellidine-4-O-sulfite)

3D PDB for NP0033861 (nigellidine-4-O-sulfite)

SMILES for NP0033861 (nigellidine-4-O-sulfite)

INCHI for NP0033861 (nigellidine-4-O-sulfite)

Structure for NP0033861 (nigellidine-4-O-sulfite)

3D Structure for NP0033861 (nigellidine-4-O-sulfite)