NP-MRD: Showing NP-Card for sodium erysovine N-oxy-15-O-sulfate (NP0040431)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 22:35:54 UTC

Updated at

2021-06-30 00:14:20 UTC

NP-MRD ID

NP0040431

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sodium erysovine N-oxy-15-O-sulfate

Provided By

JEOL Database JEOL Logo

Description

sodium erysovine N-oxy-15-O-sulfate is found in Erythrina velutina. sodium erysovine N-oxy-15-O-sulfate was first documented in 2011 (Ozawa, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100353D          

 48 50  0  0  0  0            999 V2000
   -1.5097    2.6116   -4.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778    2.3309   -3.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599    1.4976   -2.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    1.8133   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758    1.0539    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005   -0.0504    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243   -0.4005   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231    0.3798   -2.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    0.0055   -3.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896   -0.1857   -3.4103 S   0  0  1  0  0  6  0  0  0  0  0  0
    1.3539    0.7838   -2.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068   -1.5820   -3.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    0.1147   -4.8114 O   0  5  0  0  0  1  0  0  0  0  0  0
   -1.4368   -0.7333    1.5864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2722    0.0484    2.2468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0406   -0.1179    1.4523 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1123    0.3695    2.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    1.0039    1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -1.5628    1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   -2.5216    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -2.1924    1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -3.0561    1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108   -2.3289    2.4014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7196   -0.8524    2.5309 N   0  3  1  0  0  4  0  0  0  0  0  0
   -2.4588   -0.5657    3.8630 O   0  5  0  0  0  1  0  0  0  0  0  0
   -3.8721    0.0306    2.0996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3955    1.3638    1.5562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5260   -8.2133   -1.9577 Na  0  3  0  0  0 15  0  0  0  0  0  0
   -1.7379    3.5634   -4.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    1.8496   -4.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    2.7318   -3.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    2.6678   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -1.2653   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003    1.1167    2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001   -0.3005    3.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    0.4733    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438    0.3164    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    1.8956    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    1.3134    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -1.8187    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -3.5496    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959   -4.1270    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -2.6710    3.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -2.4311    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109    0.1596    2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485   -0.5072    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    1.8828    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608    2.0088    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  8  2  0  0  0  0
 14 15  1  1  0  0  0
  8  7  1  0  0  0  0
  7  6  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 24 23  1  0  0  0  0
  5 27  1  0  0  0  0
 22 23  1  0  0  0  0
 14  6  1  0  0  0  0
  3  2  1  0  0  0  0
 14 24  1  0  0  0  0
  8  9  1  0  0  0  0
 24 26  1  0  0  0  0
  2  1  1  0  0  0  0
 26 27  1  0  0  0  0
  9 10  1  0  0  0  0
 15 16  1  0  0  0  0
 10 11  2  0  0  0  0
 16 19  1  0  0  0  0
 10 12  2  0  0  0  0
  6  5  1  0  0  0  0
 10 13  1  6  0  0  0
 19 20  2  0  0  0  0
  5  4  2  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
  4  3  1  0  0  0  0
 24 25  1  1  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  6  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
  4 32  1  0  0  0  0
  7 33  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  CHG  4  13  -1  24   1  25  -1  28   1
M  END

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.5097    2.6116   -4.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778    2.3309   -3.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599    1.4976   -2.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    1.8133   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758    1.0539    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005   -0.0504    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243   -0.4005   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231    0.3798   -2.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    0.0055   -3.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896   -0.1857   -3.4103 S   0  0  1  0  0  6  0  0  0  0  0  0
    1.3539    0.7838   -2.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068   -1.5820   -3.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    0.1147   -4.8114 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.4368   -0.7333    1.5864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2722    0.0484    2.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406   -0.1179    1.4523 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1123    0.3695    2.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    1.0039    1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -1.5628    1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   -2.5216    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -2.1924    1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -3.0561    1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108   -2.3289    2.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196   -0.8524    2.5309 N   0  0  1  0  0  4  0  0  0  0  0  0
   -2.4588   -0.5657    3.8630 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.8721    0.0306    2.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955    1.3638    1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5260   -8.2133   -1.9577 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -1.7379    3.5634   -4.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    1.8496   -4.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    2.7318   -3.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    2.6678   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -1.2653   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003    1.1167    2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001   -0.3005    3.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    0.4733    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438    0.3164    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    1.8956    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    1.3134    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -1.8187    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -3.5496    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959   -4.1270    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -2.6710    3.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -2.4311    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109    0.1596    2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485   -0.5072    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    1.8828    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608    2.0088    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  8  2  0
 14 15  1  1
  8  7  1  0
  7  6  2  0
 14 21  1  0
 21 22  2  0
 24 23  1  0
  5 27  1  0
 22 23  1  0
 14  6  1  0
  3  2  1  0
 14 24  1  0
  8  9  1  0
 24 26  1  0
  2  1  1  0
 26 27  1  0
  9 10  1  0
 15 16  1  0
 10 11  2  0
 16 19  1  0
 10 12  2  0
  6  5  1  0
 10 13  1  6
 19 20  2  0
  5  4  2  0
 16 17  1  0
 20 21  1  0
 17 18  1  0
  4  3  1  0
 24 25  1  1
 15 34  1  0
 15 35  1  0
 16 36  1  6
 19 40  1  0
 20 41  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
  4 32  1  0
  7 33  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
M  CHG  4  13  -1  24   1  25  -1  28   1
M  END


  Mrv1652306212100353D          

 48 50  0  0  0  0            999 V2000
   -1.5097    2.6116   -4.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778    2.3309   -3.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599    1.4976   -2.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    1.8133   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758    1.0539    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005   -0.0504    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243   -0.4005   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231    0.3798   -2.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    0.0055   -3.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896   -0.1857   -3.4103 S   0  0  1  0  0  6  0  0  0  0  0  0
    1.3539    0.7838   -2.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068   -1.5820   -3.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    0.1147   -4.8114 O   0  5  0  0  0  1  0  0  0  0  0  0
   -1.4368   -0.7333    1.5864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2722    0.0484    2.2468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0406   -0.1179    1.4523 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1123    0.3695    2.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    1.0039    1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -1.5628    1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   -2.5216    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -2.1924    1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -3.0561    1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108   -2.3289    2.4014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7196   -0.8524    2.5309 N   0  3  1  0  0  4  0  0  0  0  0  0
   -2.4588   -0.5657    3.8630 O   0  5  0  0  0  1  0  0  0  0  0  0
   -3.8721    0.0306    2.0996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3955    1.3638    1.5562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5260   -8.2133   -1.9577 Na  0  3  0  0  0 15  0  0  0  0  0  0
   -1.7379    3.5634   -4.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    1.8496   -4.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    2.7318   -3.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    2.6678   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -1.2653   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003    1.1167    2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001   -0.3005    3.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    0.4733    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438    0.3164    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    1.8956    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    1.3134    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -1.8187    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -3.5496    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959   -4.1270    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -2.6710    3.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -2.4311    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109    0.1596    2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485   -0.5072    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    1.8828    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608    2.0088    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  8  2  0  0  0  0
 14 15  1  1  0  0  0
  8  7  1  0  0  0  0
  7  6  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 24 23  1  0  0  0  0
  5 27  1  0  0  0  0
 22 23  1  0  0  0  0
 14  6  1  0  0  0  0
  3  2  1  0  0  0  0
 14 24  1  0  0  0  0
  8  9  1  0  0  0  0
 24 26  1  0  0  0  0
  2  1  1  0  0  0  0
 26 27  1  0  0  0  0
  9 10  1  0  0  0  0
 15 16  1  0  0  0  0
 10 11  2  0  0  0  0
 16 19  1  0  0  0  0
 10 12  2  0  0  0  0
  6  5  1  0  0  0  0
 10 13  1  6  0  0  0
 19 20  2  0  0  0  0
  5  4  2  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
  4  3  1  0  0  0  0
 24 25  1  1  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  6  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
  4 32  1  0  0  0  0
  7 33  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  CHG  4  13  -1  24   1  25  -1  28   1
M  END
> <DATABASE_ID>
NP0040431

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[H]C1=C2C([H])=C([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]22C3=C([H])C(O[S]([O-])(=O)=O)=C(OC([H])([H])[H])C([H])=C3C([H])([H])C([H])([H])[N@@+]2([O-])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO7S.Na/c1-24-14-4-3-13-6-8-19(20)7-5-12-9-16(25-2)17(26-27(21,22)23)10-15(12)18(13,19)11-14;/h3-4,6,9-10,14H,5,7-8,11H2,1-2H3,(H,21,22,23);/q;+1/p-1/t14-,18-,19+;/m0./s1

> <INCHI_KEY>
JIMRIOHKUNDKEH-PHANBDLMSA-M

> <FORMULA>
C18H20NNaO7S

> <MOLECULAR_WEIGHT>
417.41

> <EXACT_MASS>
417.08581744

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.59659861453922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (1S,10R,16R)-5,16-dimethoxy-4-(sulfooxy)-10-azatetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadeca-2,4,6,12,14-pentaen-10-ium-10-olate

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
-1.6343888932682518

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0133927627165518

> <JCHEM_PKA_STRONGEST_BASIC>
2.5492923335731614

> <JCHEM_POLAR_SURFACE_AREA>
107.95

> <JCHEM_REFRACTIVITY>
98.8719

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (1S,10R,16R)-5,16-dimethoxy-4-(sulfooxy)-10-azatetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadeca-2,4,6,12,14-pentaen-10-ium-10-olate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.5097    2.6116   -4.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778    2.3309   -3.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599    1.4976   -2.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    1.8133   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758    1.0539    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005   -0.0504    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243   -0.4005   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231    0.3798   -2.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    0.0055   -3.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896   -0.1857   -3.4103 S   0  0  1  0  0  6  0  0  0  0  0  0
    1.3539    0.7838   -2.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068   -1.5820   -3.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    0.1147   -4.8114 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.4368   -0.7333    1.5864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2722    0.0484    2.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406   -0.1179    1.4523 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1123    0.3695    2.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    1.0039    1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -1.5628    1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   -2.5216    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -2.1924    1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -3.0561    1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108   -2.3289    2.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196   -0.8524    2.5309 N   0  0  1  0  0  4  0  0  0  0  0  0
   -2.4588   -0.5657    3.8630 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.8721    0.0306    2.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955    1.3638    1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5260   -8.2133   -1.9577 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -1.7379    3.5634   -4.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    1.8496   -4.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    2.7318   -3.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    2.6678   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -1.2653   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003    1.1167    2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001   -0.3005    3.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    0.4733    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438    0.3164    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    1.8956    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    1.3134    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -1.8187    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -3.5496    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959   -4.1270    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -2.6710    3.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -2.4311    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109    0.1596    2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485   -0.5072    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    1.8828    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608    2.0088    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  8  2  0
 14 15  1  1
  8  7  1  0
  7  6  2  0
 14 21  1  0
 21 22  2  0
 24 23  1  0
  5 27  1  0
 22 23  1  0
 14  6  1  0
  3  2  1  0
 14 24  1  0
  8  9  1  0
 24 26  1  0
  2  1  1  0
 26 27  1  0
  9 10  1  0
 15 16  1  0
 10 11  2  0
 16 19  1  0
 10 12  2  0
  6  5  1  0
 10 13  1  6
 19 20  2  0
  5  4  2  0
 16 17  1  0
 20 21  1  0
 17 18  1  0
  4  3  1  0
 24 25  1  1
 15 34  1  0
 15 35  1  0
 16 36  1  6
 19 40  1  0
 20 41  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
  4 32  1  0
  7 33  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
M  CHG  4  13  -1  24   1  25  -1  28   1
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.510   2.612  -4.028  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.578   2.331  -3.125  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.260   1.498  -2.084  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.902   1.813  -0.884  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.676   1.054   0.272  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.801  -0.050   0.246  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.224  -0.401  -0.984  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.423   0.380  -2.132  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.840   0.006  -3.315  0.00  0.00           O+0
HETATM   10  S   UNK     0       0.790  -0.186  -3.410  0.00  0.00           S+0
HETATM   11  O   UNK     0       1.354   0.784  -2.471  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.007  -1.582  -3.036  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.077   0.115  -4.811  0.00  0.00           O-1
HETATM   14  C   UNK     0      -1.437  -0.733   1.586  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.272   0.048   2.247  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.041  -0.118   1.452  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.112   0.370   2.274  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.126   1.004   1.500  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.313  -1.563   1.108  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.374  -2.522   1.136  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.983  -2.192   1.480  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.916  -3.056   1.890  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.111  -2.329   2.401  0.00  0.00           C+0
HETATM   24  N   UNK     0      -2.720  -0.852   2.531  0.00  0.00           N+1
HETATM   25  O   UNK     0      -2.459  -0.566   3.863  0.00  0.00           O-1
HETATM   26  C   UNK     0      -3.872   0.031   2.100  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.396   1.364   1.556  0.00  0.00           C+0
HETATM   28 Na   UNK     0      -9.526  -8.213  -1.958  0.00  0.00          Na+1
HETATM   29  H   UNK     0      -1.738   3.563  -4.518  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.458   1.850  -4.810  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.550   2.732  -3.514  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.573   2.668  -0.857  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.571  -1.265  -1.067  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.500   1.117   2.348  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.100  -0.301   3.275  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.988   0.473   0.531  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.544   0.316   0.759  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.727   1.896   1.007  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.927   1.313   2.177  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.323  -1.819   0.802  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.632  -3.550   0.901  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.796  -4.127   1.954  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.415  -2.671   3.395  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.941  -2.431   1.698  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.511   0.160   2.981  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.449  -0.507   1.338  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.729   1.883   2.252  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.261   2.009   1.368  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    3    1                                                       
CONECT    3    8    2    4                                                  
CONECT    4    5    3   32                                                  
CONECT    5   27    6    4                                                  
CONECT    6    7   14    5                                                  
CONECT    7    8    6   33                                                  
CONECT    8    3    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14   15   21    6   24                                             
CONECT   15   14   16   34   35                                             
CONECT   16   15   19   17   36                                             
CONECT   17   16   18                                                       
CONECT   18   17   37   38   39                                             
CONECT   19   16   20   40                                                  
CONECT   20   19   21   41                                                  
CONECT   21   14   22   20                                                  
CONECT   22   21   23   42                                                  
CONECT   23   24   22   43   44                                             
CONECT   24   23   14   26   25                                             
CONECT   25   24                                                            
CONECT   26   24   27   45   46                                             
CONECT   27    5   26   47   48                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    4                                                            
CONECT   33    7                                                            
CONECT   34   15                                                            
CONECT   35   15                                                            
CONECT   36   16                                                            
CONECT   37   18                                                            
CONECT   38   18                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   23                                                            
CONECT   45   26                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   27                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

RDKit          3D

48 50  0  0  0  0  0  0  0  0999 V2000
   -1.5097    2.6116   -4.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778    2.3309   -3.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599    1.4976   -2.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    1.8133   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758    1.0539    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005   -0.0504    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243   -0.4005   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231    0.3798   -2.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    0.0055   -3.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896   -0.1857   -3.4103 S   0  0  1  0  0  6  0  0  0  0  0  0
    1.3539    0.7838   -2.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068   -1.5820   -3.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    0.1147   -4.8114 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.4368   -0.7333    1.5864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2722    0.0484    2.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406   -0.1179    1.4523 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1123    0.3695    2.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    1.0039    1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -1.5628    1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   -2.5216    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -2.1924    1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -3.0561    1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108   -2.3289    2.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196   -0.8524    2.5309 N   0  0  1  0  0  4  0  0  0  0  0  0
   -2.4588   -0.5657    3.8630 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.8721    0.0306    2.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955    1.3638    1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5260   -8.2133   -1.9577 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -1.7379    3.5634   -4.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    1.8496   -4.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    2.7318   -3.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    2.6678   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -1.2653   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003    1.1167    2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001   -0.3005    3.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    0.4733    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438    0.3164    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    1.8956    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    1.3134    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -1.8187    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -3.5496    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959   -4.1270    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -2.6710    3.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -2.4311    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109    0.1596    2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485   -0.5072    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    1.8828    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608    2.0088    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  8  2  0
 14 15  1  1
  8  7  1  0
  7  6  2  0
 14 21  1  0
 21 22  2  0
 24 23  1  0
  5 27  1  0
 22 23  1  0
 14  6  1  0
  3  2  1  0
 14 24  1  0
  8  9  1  0
 24 26  1  0
  2  1  1  0
 26 27  1  0
  9 10  1  0
 15 16  1  0
 10 11  2  0
 16 19  1  0
 10 12  2  0
  6  5  1  0
 10 13  1  6
 19 20  2  0
  5  4  2  0
 16 17  1  0
 20 21  1  0
 17 18  1  0
  4  3  1  0
 24 25  1  1
 15 34  1  0
 15 35  1  0
 16 36  1  6
 19 40  1  0
 20 41  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
  4 32  1  0
  7 33  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
M  CHG  4  13  -1  24   1  25  -1  28   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₀NNaO₇S

Average Mass

417.4100 Da

Monoisotopic Mass

417.08582 Da

IUPAC Name

sodium (1S,10R,16R)-5,16-dimethoxy-4-(sulfooxy)-10-azatetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadeca-2,4,6,12,14-pentaen-10-ium-10-olate

Traditional Name

sodium (1S,10R,16R)-5,16-dimethoxy-4-(sulfooxy)-10-azatetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadeca-2,4,6,12,14-pentaen-10-ium-10-olate

CAS Registry Number

Not Available

SMILES

[Na+].[H]C1=C2C([H])=C([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]22C3=C([H])C(O[S]([O-])(=O)=O)=C(OC([H])([H])[H])C([H])=C3C([H])([H])C([H])([H])[N@@+]2([O-])C1([H])[H]

InChI Identifier

InChI=1S/C18H21NO7S.Na/c1-24-14-4-3-13-6-8-19(20)7-5-12-9-16(25-2)17(26-27(21,22)23)10-15(12)18(13,19)11-14;/h3-4,6,9-10,14H,5,7-8,11H2,1-2H3,(H,21,22,23);/q;+1/p-1/t14-,18-,19+;/m0./s1

InChI Key

JIMRIOHKUNDKEH-PHANBDLMSA-M

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Erythrina velutina	JEOL database	Ozawa, M., et al., Chem. Pharm. Bull., 59, 564 (2011)

Chemical Taxonomy

Classification

Not classified

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	1.36	ALOGPS
logP	-1.6	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	2.55	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	107.95 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	98.87 m³·mol⁻¹	ChemAxon
Polarizability	37.6 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

Not Available

References

General References

Ozawa, M., et al. (2011). Ozawa, M., et al., Chem. Pharm. Bull., 59, 564 (2011). Chem. Pharm. Bull..

Showing NP-Card for sodium erysovine N-oxy-15-O-sulfate (NP0040431)

MOL for NP0040431 (sodium erysovine N-oxy-15-O-sulfate)

3D MOL for NP0040431 (sodium erysovine N-oxy-15-O-sulfate)

3D SDF for NP0040431 (sodium erysovine N-oxy-15-O-sulfate)

3D-SDF for NP0040431 (sodium erysovine N-oxy-15-O-sulfate)

PDB for NP0040431 (sodium erysovine N-oxy-15-O-sulfate)

3D PDB for NP0040431 (sodium erysovine N-oxy-15-O-sulfate)

SMILES for NP0040431 (sodium erysovine N-oxy-15-O-sulfate)

INCHI for NP0040431 (sodium erysovine N-oxy-15-O-sulfate)

Structure for NP0040431 (sodium erysovine N-oxy-15-O-sulfate)

3D Structure for NP0040431 (sodium erysovine N-oxy-15-O-sulfate)