NP-MRD: Showing NP-Card for irregularasulfate (NP0033352)

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Record Information

Version

2.0

Created at

2021-06-19 23:55:27 UTC

Updated at

2021-06-30 00:03:05 UTC

NP-MRD ID

NP0033352

Secondary Accession Numbers

None

Natural Product Identification

Common Name

irregularasulfate

Provided By

JEOL Database JEOL Logo

Description

irregularasulfate is found in Spongia irregularis. irregularasulfate was first documented in 2007 (Carr. G., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101553D          

 87 89  0  0  0  0            999 V2000
    7.8352    0.8858    3.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9722   -0.3760    3.5917 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8679   -1.6062    3.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251   -0.3352    4.7219 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8754    0.7723    4.5904 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0797    0.6730    3.3848 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -0.4058    3.1534 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5967   -0.0125    1.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    1.1372    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    1.9093    0.1318 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3220    1.7108   -0.3785 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2824    2.3979    0.5219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1824    1.9146    0.3735 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.1057    1.5360   -1.2944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5850    1.3313   -2.7752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3818    2.6746   -3.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8756   -1.9522   -3.8477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3132   -2.4262   -3.5496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9649   -2.9239   -4.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -3.6298   -2.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073   -1.2472   -2.8664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6276   -1.4979   -2.8967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4274   -0.3986   -2.2148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1201    0.9787   -2.8254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0491    2.0127   -2.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    0.6385    1.2052 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9105   -1.9084    1.3921 S   0  0  2  0  0  6  0  0  0  0  0  0
   -2.3378   -2.2091    1.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0711    1.6046    2.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3906   -0.4184    3.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831   -1.3595    3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -0.6151    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9203    2.9798    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589    1.6128   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    2.1454   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    0.6432   -0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707    2.3181    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    3.4721    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    2.6992    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074    2.6907   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315    0.9528   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973    0.6690   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    2.3937   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710    2.6166   -4.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911    3.5029   -3.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    2.9702   -3.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777    1.3118   -4.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561   -0.3300   -4.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987   -1.0278   -5.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831   -2.7578   -4.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719   -1.6917   -2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -3.6176   -5.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1973   -2.1014   -5.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -3.4669   -4.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -3.3474   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -4.0362   -2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -4.4416   -3.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -1.2291   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8659   -2.4510   -2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9840   -1.5692   -3.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325   -0.4072   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4951   -0.6240   -2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
 36  9  1  0  0  0  0
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 18 25  1  0  0  0  0
 16 15  1  1  0  0  0
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 36 37  2  0  0  0  0
 15 14  1  0  0  0  0
  6  5  1  0  0  0  0
 20 21  1  0  0  0  0
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  2  1  1  0  0  0  0
 13 12  1  0  0  0  0
 28 29  1  0  0  0  0
 21 22  1  0  0  0  0
 25 77  1  1  0  0  0
 13 30  1  0  0  0  0
 22 23  1  6  0  0  0
 22 25  1  0  0  0  0
 22 24  1  0  0  0  0
 30 31  1  0  0  0  0
 32 35  1  6  0  0  0
 18 19  2  0  0  0  0
 32 33  2  0  0  0  0
 31 32  1  0  0  0  0
 32 34  2  0  0  0  0
 18 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 11  1  0  0  0  0
  2  3  1  0  0  0  0
 20 67  1  0  0  0  0
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 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 19 66  1  0  0  0  0
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 30 86  1  0  0  0  0
 30 87  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
  8 51  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  2 41  1  6  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 29 85  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
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 24 76  1  0  0  0  0
 17 63  1  0  0  0  0
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 17 65  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
M  CHG  1  35  -1
M  END

     RDKit          3D

 87 89  0  0  0  0  0  0  0  0999 V2000
    7.8352    0.8858    3.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9722   -0.3760    3.5917 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8679   -1.6062    3.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251   -0.3352    4.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    0.7723    4.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797    0.6730    3.3848 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -0.4058    3.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967   -0.0125    1.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    1.1372    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    1.9093    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220    1.7108   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8911    3.5029   -3.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    2.9702   -3.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777    1.3118   -4.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561   -0.3300   -4.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987   -1.0278   -5.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831   -2.7578   -4.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719   -1.6917   -2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -3.6176   -5.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1973   -2.1014   -5.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -3.4669   -4.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -3.3474   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -4.0362   -2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -4.4416   -3.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -1.2291   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8659   -2.4510   -2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9840   -1.5692   -3.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325   -0.4072   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4951   -0.6240   -2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105    0.9308   -3.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9559    2.9986   -2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0962    1.7102   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8601    2.1111   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546    0.7918    2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    0.4475    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 11 10  1  0
 10  9  1  0
 36  9  1  0
 26 27  1  0
 27 28  1  0
 28 16  1  0
 18 25  1  0
 16 15  1  1
  9  8  2  0
  8  7  1  0
  7  6  1  0
  6 36  1  0
 36 37  2  0
 15 14  1  0
  6  5  1  0
 20 21  1  0
  5  4  1  0
 14 13  1  0
  4  2  1  0
 20 19  1  0
  2  1  1  0
 13 12  1  0
 28 29  1  0
 21 22  1  0
 25 77  1  1
 13 30  1  0
 22 23  1  6
 22 25  1  0
 22 24  1  0
 30 31  1  0
 32 35  1  6
 18 19  2  0
 32 33  2  0
 31 32  1  0
 32 34  2  0
 18 16  1  0
 16 17  1  0
 12 11  1  0
  2  3  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 19 66  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  6
 15 61  1  0
 15 62  1  0
 14 59  1  0
 14 60  1  0
 13 58  1  1
 12 56  1  0
 12 57  1  0
 30 86  1  0
 30 87  1  0
 11 54  1  0
 11 55  1  0
 10 52  1  0
 10 53  1  0
  8 51  1  0
  7 49  1  0
  7 50  1  0
  5 47  1  0
  5 48  1  0
  4 45  1  0
  4 46  1  0
  2 41  1  6
  1 38  1  0
  1 39  1  0
  1 40  1  0
 29 83  1  0
 29 84  1  0
 29 85  1  0
 23 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 24 76  1  0
 17 63  1  0
 17 64  1  0
 17 65  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
M  CHG  1  35  -1
M  END


  Mrv1652306202101553D          

 87 89  0  0  0  0            999 V2000
    7.8352    0.8858    3.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9722   -0.3760    3.5917 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8679   -1.6062    3.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251   -0.3352    4.7219 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8754    0.7723    4.5904 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0797    0.6730    3.3848 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -0.4058    3.1534 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5967   -0.0125    1.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    1.1372    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    1.9093    0.1318 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3220    1.7108   -0.3785 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2824    2.3979    0.5219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1824    1.9146    0.3735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5945    1.7728   -1.1083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1057    1.5360   -1.2944 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9105   -1.9084    1.3921 S   0  0  2  0  0  6  0  0  0  0  0  0
   -2.3378   -2.2091    1.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -1.6289    2.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718   -2.7907    0.5882 O   0  5  0  0  0  1  0  0  0  0  0  0
    4.0711    1.6046    2.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285    2.6273    2.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    1.0528    4.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6065    0.8045    2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387    1.7727    3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4593   -0.4724    2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730   -2.5255    3.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5986   -1.6713    2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4170   -1.5709    4.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4129   -1.3046    4.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359   -0.2133    5.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    1.7568    4.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    0.7215    5.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906   -0.4184    3.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831   -1.3595    3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -0.6151    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9203    2.9798    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589    1.6128   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    2.1454   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    0.6432   -0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707    2.3181    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8066    2.6992    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074    2.6907   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315    0.9528   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6312    2.3937   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710    2.6166   -4.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911    3.5029   -3.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    2.9702   -3.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777    1.3118   -4.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561   -0.3300   -4.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987   -1.0278   -5.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831   -2.7578   -4.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719   -1.6917   -2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -3.6176   -5.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1973   -2.1014   -5.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -3.4669   -4.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -3.3474   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -4.0362   -2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -4.4416   -3.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -1.2291   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8659   -2.4510   -2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9840   -1.5692   -3.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325   -0.4072   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4951   -0.6240   -2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105    0.9308   -3.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9559    2.9986   -2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0962    1.7102   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8601    2.1111   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546    0.7918    2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    0.4475    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
 36  9  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 16  1  0  0  0  0
 18 25  1  0  0  0  0
 16 15  1  1  0  0  0
  9  8  2  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
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 36 37  2  0  0  0  0
 15 14  1  0  0  0  0
  6  5  1  0  0  0  0
 20 21  1  0  0  0  0
  5  4  1  0  0  0  0
 14 13  1  0  0  0  0
  4  2  1  0  0  0  0
 20 19  1  0  0  0  0
  2  1  1  0  0  0  0
 13 12  1  0  0  0  0
 28 29  1  0  0  0  0
 21 22  1  0  0  0  0
 25 77  1  1  0  0  0
 13 30  1  0  0  0  0
 22 23  1  6  0  0  0
 22 25  1  0  0  0  0
 22 24  1  0  0  0  0
 30 31  1  0  0  0  0
 32 35  1  6  0  0  0
 18 19  2  0  0  0  0
 32 33  2  0  0  0  0
 31 32  1  0  0  0  0
 32 34  2  0  0  0  0
 18 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 11  1  0  0  0  0
  2  3  1  0  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 19 66  1  0  0  0  0
 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
 27 80  1  0  0  0  0
 27 81  1  0  0  0  0
 28 82  1  6  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
 14 59  1  0  0  0  0
 14 60  1  0  0  0  0
 13 58  1  1  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 30 86  1  0  0  0  0
 30 87  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
  8 51  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  2 41  1  6  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 29 85  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
 24 74  1  0  0  0  0
 24 75  1  0  0  0  0
 24 76  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
M  CHG  1  35  -1
M  END
> <DATABASE_ID>
NP0033352

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(C(=O)N(C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])O[S]([O-])(=O)=O)C([H])([H])C([H])([H])[C@]1(C2=C([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H51NO5S/c1-22(2)15-19-31-20-16-25(28(31)32)10-7-9-24(21-36-37(33,34)35)14-18-30(6)23(3)12-13-26-27(30)11-8-17-29(26,4)5/h11,16,22-24,26H,7-10,12-15,17-21H2,1-6H3,(H,33,34,35)/p-1/t23-,24+,26-,30-/m1/s1

> <INCHI_KEY>
WCHHCUSNEGNTQI-AQYJNGKQSA-M

> <FORMULA>
C30H50NO5S

> <MOLECULAR_WEIGHT>
536.79

> <EXACT_MASS>
536.341518468

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
60.398341551212354

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]ethyl}-5-[1-(3-methylbutyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]pentyl sulfate

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
5.211480296286295

> <ALOGPS_LOGS>
-6.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.903990154641608

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3862160385147337

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0425309766030727

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
150.29440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl}-5-[1-(3-methylbutyl)-2-oxo-5H-pyrrol-3-yl]pentyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 89  0  0  0  0  0  0  0  0999 V2000
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 30 86  1  0
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  8 51  1  0
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  7 50  1  0
  5 47  1  0
  5 48  1  0
  4 45  1  0
  4 46  1  0
  2 41  1  6
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  1 39  1  0
  1 40  1  0
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 29 84  1  0
 29 85  1  0
 23 71  1  0
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 24 76  1  0
 17 63  1  0
 17 64  1  0
 17 65  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
M  CHG  1  35  -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       7.835   0.886   3.553  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.972  -0.376   3.592  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.868  -1.606   3.762  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.925  -0.335   4.722  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.875   0.772   4.590  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.080   0.673   3.385  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.152  -0.406   3.153  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.597  -0.013   1.837  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.093   1.137   1.361  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.758   1.909   0.132  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.322   1.711  -0.379  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.282   2.398   0.522  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.182   1.915   0.374  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.595   1.773  -1.108  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.106   1.536  -1.294  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.585   1.331  -2.775  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.382   2.675  -3.529  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.791   0.156  -3.418  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.808   0.331  -4.327  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.861  -0.741  -4.773  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.876  -1.952  -3.848  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.313  -2.426  -3.550  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.965  -2.924  -4.861  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.231  -3.630  -2.586  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.107  -1.247  -2.866  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.628  -1.498  -2.897  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.427  -0.399  -2.215  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.120   0.979  -2.825  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.049   2.013  -2.171  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.431   0.639   1.205  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.794  -0.478   0.619  0.00  0.00           O+0
HETATM   32  S   UNK     0      -0.911  -1.908   1.392  0.00  0.00           S+0
HETATM   33  O   UNK     0      -2.338  -2.209   1.354  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.377  -1.629   2.723  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.072  -2.791   0.588  0.00  0.00           O-1
HETATM   36  C   UNK     0       4.071   1.605   2.366  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.729   2.627   2.280  0.00  0.00           O+0
HETATM   38  H   UNK     0       8.337   1.053   4.513  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.607   0.805   2.780  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.239   1.773   3.323  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.459  -0.472   2.627  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.273  -2.526   3.748  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.599  -1.671   2.949  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.417  -1.571   4.709  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.413  -1.305   4.768  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.436  -0.213   5.686  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.353   1.757   4.630  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.184   0.722   5.439  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.391  -0.418   3.937  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.683  -1.359   3.104  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.845  -0.615   1.346  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.920   2.980   0.307  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.459   1.613  -0.658  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.252   2.145  -1.384  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.116   0.643  -0.495  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.571   2.318   1.577  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.310   3.472   0.293  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.807   2.699   0.824  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.307   2.691  -1.633  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.032   0.953  -1.564  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.397   0.669  -0.697  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.631   2.394  -0.856  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.771   2.617  -4.553  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.891   3.503  -3.026  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.330   2.970  -3.591  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.578   1.312  -4.728  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.156  -0.330  -4.790  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.099  -1.028  -5.803  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.283  -2.758  -4.300  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.372  -1.692  -2.906  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.301  -3.618  -5.389  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.197  -2.101  -5.544  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.897  -3.467  -4.667  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.760  -3.347  -1.639  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.221  -4.036  -2.357  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.636  -4.442  -3.021  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.796  -1.229  -1.812  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.866  -2.451  -2.412  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.984  -1.569  -3.932  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.232  -0.407  -1.137  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.495  -0.624  -2.332  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.410   0.931  -3.886  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.956   2.999  -2.633  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.096   1.710  -2.289  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.860   2.111  -1.097  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.055   0.792   2.224  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.506   0.448   1.287  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    4    1    3   41                                             
CONECT    3    2   42   43   44                                             
CONECT    4    5    2   45   46                                             
CONECT    5    6    4   47   48                                             
CONECT    6    7   36    5                                                  
CONECT    7    8    6   49   50                                             
CONECT    8    9    7   51                                                  
CONECT    9   10   36    8                                                  
CONECT   10   11    9   52   53                                             
CONECT   11   10   12   54   55                                             
CONECT   12   13   11   56   57                                             
CONECT   13   14   12   30   58                                             
CONECT   14   15   13   59   60                                             
CONECT   15   16   14   61   62                                             
CONECT   16   28   15   18   17                                             
CONECT   17   16   63   64   65                                             
CONECT   18   25   19   16                                                  
CONECT   19   20   18   66                                                  
CONECT   20   21   19   67   68                                             
CONECT   21   20   22   69   70                                             
CONECT   22   21   23   25   24                                             
CONECT   23   22   71   72   73                                             
CONECT   24   22   74   75   76                                             
CONECT   25   26   18   77   22                                             
CONECT   26   25   27   78   79                                             
CONECT   27   26   28   80   81                                             
CONECT   28   27   16   29   82                                             
CONECT   29   28   83   84   85                                             
CONECT   30   13   31   86   87                                             
CONECT   31   30   32                                                       
CONECT   32   35   33   31   34                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36    9    6   37                                                  
CONECT   37   36                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   23                                                            
CONECT   72   23                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  178    0
END

RDKit          3D

87 89  0  0  0  0  0  0  0  0999 V2000
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    6.9722   -0.3760    3.5917 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10 52  1  0
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  8 51  1  0
  7 49  1  0
  7 50  1  0
  5 47  1  0
  5 48  1  0
  4 45  1  0
  4 46  1  0
  2 41  1  6
  1 38  1  0
  1 39  1  0
  1 40  1  0
 29 83  1  0
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 24 76  1  0
 17 63  1  0
 17 64  1  0
 17 65  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
M  CHG  1  35  -1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀NO₅S

Average Mass

536.7900 Da

Monoisotopic Mass

536.34152 Da

IUPAC Name

(2S)-2-{2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]ethyl}-5-[1-(3-methylbutyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]pentyl sulfate

Traditional Name

(2S)-2-{2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl}-5-[1-(3-methylbutyl)-2-oxo-5H-pyrrol-3-yl]pentyl sulfate

CAS Registry Number

Not Available

SMILES

[H]C1=C(C(=O)N(C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])O[S]([O-])(=O)=O)C([H])([H])C([H])([H])[C@]1(C2=C([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H51NO5S/c1-22(2)15-19-31-20-16-25(28(31)32)10-7-9-24(21-36-37(33,34)35)14-18-30(6)23(3)12-13-26-27(30)11-8-17-29(26,4)5/h11,16,22-24,26H,7-10,12-15,17-21H2,1-6H3,(H,33,34,35)/p-1/t23-,24+,26-,30-/m1/s1

InChI Key

WCHHCUSNEGNTQI-AQYJNGKQSA-M

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Spongia irregularis	JEOL database	Carr. G., et al, J. Nat. Prod. 70, 1812 (2007)

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	5.51	ALOGPS
logP	5.21	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-0.043	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	86.74 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	150.29 m³·mol⁻¹	ChemAxon
Polarizability	60.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Carr. G., et al. (2007). Carr. G., et al, J. Nat. Prod. 70, 1812 (2007). J. Nat. Prod..

Showing NP-Card for irregularasulfate (NP0033352)

MOL for NP0033352 (irregularasulfate)

3D MOL for NP0033352 (irregularasulfate)

3D SDF for NP0033352 (irregularasulfate)

3D-SDF for NP0033352 (irregularasulfate)

PDB for NP0033352 (irregularasulfate)

3D PDB for NP0033352 (irregularasulfate)

SMILES for NP0033352 (irregularasulfate)

INCHI for NP0033352 (irregularasulfate)

Structure for NP0033352 (irregularasulfate)

3D Structure for NP0033352 (irregularasulfate)