NP-MRD: Showing NP-Card for Panosialin wB (NP0021561)

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Record Information

Version

1.0

Created at

2021-01-06 06:51:12 UTC

Updated at

2021-07-15 17:36:40 UTC

NP-MRD ID

NP0021561

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Panosialin wB

Provided By

NPAtlas

Description

Panosialin wB is found in Streptomyces sp. It was first documented in 1971 (PMID: 5140534). Based on a literature review very few articles have been published on Panosialin wB (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105163D          

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  Mrv1652306242105163D          

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   -6.9449    0.1416   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1145   -0.0215   -1.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2680   -1.2005   -0.9979 S   0  0  1  0  0  6  0  0  0  0  0  0
   -9.5448   -2.0617   -2.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6983   -2.0783    0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6976   -0.5615   -0.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8169   -0.5464   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2117    0.2962    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9778    1.2380   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7042    0.6870    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846   -1.5468    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573   -1.4970   -0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2355   -0.5334   -2.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -1.8910   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855    1.1778   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047    0.1375   -2.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297   -1.2346   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802    0.4243   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125   -0.7853    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369    1.0190    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -1.1865    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -0.0617    3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431    0.5294    3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246    1.8674    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732    1.5910    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743    1.5965    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348   -1.1739    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -0.7145    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -1.2521   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176    0.1841   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339    1.6896    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2312   -0.3079   -2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226   -1.2465   -2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929   -2.1267   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -1.5286    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693    0.5962    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5342    3.0125    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8235    1.5230    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8127    0.3971   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7799   -1.2366   -1.8336 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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  2  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 21 27  2  0  0  0  0
 27 16  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 17 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021561

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[S](=O)(=O)O[H])=C([H])C(=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(17-19)26-27(23,24)25/h16-18,22H,2-15H2,1H3,(H,23,24,25)

> <INCHI_KEY>
RFXJKCXWJAFPEB-UHFFFAOYSA-N

> <FORMULA>
C21H36O5S

> <MOLECULAR_WEIGHT>
400.57

> <EXACT_MASS>
400.228345433

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.00049161689939

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-hydroxy-5-pentadecylphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
7.628184525666667

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.098973350238232

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9713569430208011

> <JCHEM_PKA_STRONGEST_BASIC>
-6.029637287913848

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
109.46679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-hydroxy-5-pentadecylphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 63  0  0  0  0  0  0  0  0999 V2000
    8.1206    0.4197    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9449    0.1416   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1145   -0.0215   -1.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2680   -1.2005   -0.9979 S   0  0  0  0  0  6  0  0  0  0  0  0
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    9.2117    0.2962    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9778    1.2380   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7042    0.6870    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846   -1.5468    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3282   -1.8910   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0047    0.1375   -2.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297   -1.2346   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802    0.4243   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125   -0.7853    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369    1.0190    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -1.1865    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -0.0617    3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431    0.5294    3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246    1.8674    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732    1.5910    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743    1.5965    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348   -1.1739    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -0.7145    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -1.2521   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176    0.1841   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339    1.6896    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606    0.3184    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    1.1902   -2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2312   -0.3079   -2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226   -1.2465   -2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929   -2.1267   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -1.5286    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693    0.5962    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5342    3.0125    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8235    1.5230    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8127    0.3971   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7799   -1.2366   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 21 27  2  0
 27 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
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  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
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 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
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 15 57  1  0
 15 58  1  0
 17 59  1  0
 19 60  1  0
 20 61  1  0
 26 62  1  0
 27 63  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       8.121   0.420   0.212  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.534  -0.889  -0.268  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.634  -0.795  -1.420  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.468   0.073  -1.410  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.379  -0.152  -0.434  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.775   0.047   0.978  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.736  -0.094   2.032  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.603   0.819   2.139  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.652   0.945   0.995  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.074  -0.378   0.625  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.144  -0.257  -0.525  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.994   0.676  -0.163  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.957   0.790  -1.333  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.566  -0.506  -1.723  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.413  -1.180  -0.697  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.608  -0.423  -0.280  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.640   0.440   0.788  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.766   1.153   1.171  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.776   2.021   2.254  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.919   0.991   0.442  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.945   0.142  -0.635  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.114  -0.022  -1.371  0.00  0.00           O+0
HETATM   23  S   UNK     0      -9.268  -1.200  -0.998  0.00  0.00           S+0
HETATM   24  O   UNK     0      -9.545  -2.062  -2.212  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.698  -2.078   0.072  0.00  0.00           O+0
HETATM   26  O   UNK     0     -10.698  -0.562  -0.442  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.817  -0.546  -0.985  0.00  0.00           C+0
HETATM   28  H   UNK     0       9.212   0.296   0.364  0.00  0.00           H+0
HETATM   29  H   UNK     0       7.978   1.238  -0.514  0.00  0.00           H+0
HETATM   30  H   UNK     0       7.704   0.687   1.228  0.00  0.00           H+0
HETATM   31  H   UNK     0       7.285  -1.547   0.554  0.00  0.00           H+0
HETATM   32  H   UNK     0       8.457  -1.497  -0.717  0.00  0.00           H+0
HETATM   33  H   UNK     0       7.236  -0.533  -2.369  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.328  -1.891  -1.654  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.785   1.178  -1.231  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.005   0.138  -2.464  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.030  -1.235  -0.597  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.480   0.424  -0.769  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.513  -0.785   1.219  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.337   1.019   1.106  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.412  -1.187   1.987  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.298  -0.062   3.017  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.943   0.529   3.035  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.925   1.867   2.471  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.973   1.591   0.187  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.774   1.597   1.448  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.835  -1.174   0.510  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.454  -0.715   1.508  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.219  -1.252  -0.831  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.618   0.184  -1.434  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.634   1.690   0.047  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.561   0.318   0.707  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.400   1.190  -2.184  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.767   1.477  -1.017  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.231  -0.308  -2.606  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.823  -1.246  -2.091  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.793  -2.127  -1.172  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.826  -1.529   0.185  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.769   0.596   1.389  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.534   3.013   2.106  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.824   1.523   0.698  0.00  0.00           H+0
HETATM   62  H   UNK     0     -10.813   0.397  -0.649  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.780  -1.237  -1.834  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3   31   32                                             
CONECT    3    2    4   33   34                                             
CONECT    4    3    5   35   36                                             
CONECT    5    4    6   37   38                                             
CONECT    6    5    7   39   40                                             
CONECT    7    6    8   41   42                                             
CONECT    8    7    9   43   44                                             
CONECT    9    8   10   45   46                                             
CONECT   10    9   11   47   48                                             
CONECT   11   10   12   49   50                                             
CONECT   12   11   13   51   52                                             
CONECT   13   12   14   53   54                                             
CONECT   14   13   15   55   56                                             
CONECT   15   14   16   57   58                                             
CONECT   16   15   17   27                                                  
CONECT   17   16   18   59                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   60                                                       
CONECT   20   18   21   61                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   62                                                       
CONECT   27   21   16   63                                                  
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   17                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  126    0
END

RDKit          3D

63 63  0  0  0  0  0  0  0  0999 V2000
    8.1206    0.4197    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5340   -0.8890   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338   -0.7950   -1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681    0.0727   -1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793   -0.1519   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748    0.0472    0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356   -0.0943    2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035    0.8187    2.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519    0.9446    0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -0.3784    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -0.2568   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940    0.6755   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574    0.7899   -1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -0.5063   -1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134   -1.1799   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081   -0.4228   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6403    0.4403    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7660    1.1535    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763    2.0211    2.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9190    0.9905    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9449    0.1416   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1145   -0.0215   -1.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2680   -1.2005   -0.9979 S   0  0  0  0  0  6  0  0  0  0  0  0
   -9.5448   -2.0617   -2.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6983   -2.0783    0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6976   -0.5615   -0.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8169   -0.5464   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2117    0.2962    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9778    1.2380   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7042    0.6870    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846   -1.5468    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573   -1.4970   -0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2355   -0.5334   -2.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -1.8910   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855    1.1778   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047    0.1375   -2.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297   -1.2346   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802    0.4243   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125   -0.7853    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369    1.0190    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -1.1865    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -0.0617    3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431    0.5294    3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246    1.8674    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732    1.5910    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743    1.5965    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348   -1.1739    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -0.7145    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -1.2521   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176    0.1841   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339    1.6896    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606    0.3184    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    1.1902   -2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    1.4769   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312   -0.3079   -2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226   -1.2465   -2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929   -2.1267   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -1.5286    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693    0.5962    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5342    3.0125    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8235    1.5230    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8127    0.3971   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7799   -1.2366   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 21 27  2  0
 27 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 17 59  1  0
 19 60  1  0
 20 61  1  0
 26 62  1  0
 27 63  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3-Hydroxy-5-pentadecylphenyl)oxidanesulfonate	Generator
(3-Hydroxy-5-pentadecylphenyl)oxidanesulphonate	Generator
(3-Hydroxy-5-pentadecylphenyl)oxidanesulphonic acid	Generator

Chemical Formula

C₂₁H₃₆O₅S

Average Mass

400.5700 Da

Monoisotopic Mass

400.22835 Da

IUPAC Name

(3-hydroxy-5-pentadecylphenyl)oxidanesulfonic acid

Traditional Name

(3-hydroxy-5-pentadecylphenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC1=CC(O)=CC(OS(O)(=O)=O)=C1

InChI Identifier

InChI=1S/C21H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(17-19)26-27(23,24)25/h16-18,22H,2-15H2,1H3,(H,23,24,25)

InChI Key

RFXJKCXWJAFPEB-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
Streptomyces sp.	NPAtlas	5140534

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	4.18	ALOGPS
logP	7.63	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	109.47 m³·mol⁻¹	ChemAxon
Polarizability	46 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA020470

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436025

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588839

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kumagai M, Suhara Y, Aoyagi T, Umezawa H: An enzyme inhibitor, panosialin, produced by Streptomyces. II. Chemistry of panosialin, 5-alkylbenzene-1,3-disulfates. J Antibiot (Tokyo). 1971 Dec;24(12):870-5. doi: 10.7164/antibiotics.24.870. [PubMed:5140534 ]
Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398 ]
Authors unspecified: Ozanimod. 2012. [PubMed:34383397 ]
Authors unspecified: Ponesimod. 2012. [PubMed:34383396 ]
Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147 ]

Showing NP-Card for Panosialin wB (NP0021561)

MOL for NP0021561 (Panosialin wB)

3D MOL for NP0021561 (Panosialin wB)

3D SDF for NP0021561 (Panosialin wB)

3D-SDF for NP0021561 (Panosialin wB)

PDB for NP0021561 (Panosialin wB)

3D PDB for NP0021561 (Panosialin wB)

SMILES for NP0021561 (Panosialin wB)

INCHI for NP0021561 (Panosialin wB)

Structure for NP0021561 (Panosialin wB)

3D Structure for NP0021561 (Panosialin wB)