NP-MRD: Showing NP-Card for Crossbyanol B (NP0009009)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 06:28:41 UTC

Updated at

2021-07-15 17:02:03 UTC

NP-MRD ID

NP0009009

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Crossbyanol B

Provided By

NPAtlas

Description

Crossbyanol B is found in Leptolyngbya. Crossbyanol B was first documented in 2010 (PMID: 20170122). Based on a literature review very few articles have been published on (2-bromo-4-{3-bromo-4-[2-bromo-3-(2,4-dibromophenoxy)-4-(sulfooxy)phenoxy]-5-(2,4-dibromophenoxy)phenoxy}phenyl)oxidanesulfonic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106313D          

 66 70  0  0  0  0            999 V2000
    8.8125    4.4235   -2.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5323    3.6613   -2.8649 S   0  0  2  0  0  6  0  0  0  0  0  0
    6.8181    3.9184   -4.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6110    4.1382   -1.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8973    2.0194   -2.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609    1.1931   -2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202    0.5584   -2.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -0.2725   -2.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213   -0.4327   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291   -1.2324   -0.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376   -0.7337    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    0.5939    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    1.1217    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    3.0059    0.3057 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    0.3179    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    0.7646    1.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    0.5367    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.0771    2.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -0.2015    2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685   -0.0497    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9154   -0.3226    0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3662   -1.9055    0.4041 S   0  0  1  0  0  6  0  0  0  0  0  0
   -6.7792   -1.8548   -1.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326   -2.8710    0.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6977   -2.3456    1.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    0.3960    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    0.5636   -1.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9717    1.8225   -1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343    2.8570   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4654    4.1007   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0792    4.3328   -2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8536    6.0189   -2.4627 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1465    3.3215   -2.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5947    2.0849   -2.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6953    0.7140   -4.0322 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    0.6796    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    1.2510   -1.3527 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9858   -1.0292    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -1.8712    2.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -3.2170    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993   -3.7659    3.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -5.1098    3.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890   -5.9657    2.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -7.8314    2.8932 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6132   -5.4479    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -4.0850    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -3.4498   -0.6397 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1628   -1.5780    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    0.2229   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0154    1.0414   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3212    1.9219    0.3714 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    5.0645   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680    0.6703   -3.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289   -0.7787   -2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237    1.2671   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -0.0670    3.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5604   -0.5578    3.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1308   -1.5626    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    2.6720    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397    4.9172   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6312    3.5286   -3.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627   -3.1348    4.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -5.4895    4.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -6.0857    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -2.6323    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276    0.1027    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 26 36  2  0  0  0  0
 36 37  1  0  0  0  0
 15 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 38 48  2  0  0  0  0
  9 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50  6  1  0  0  0  0
 48 11  1  0  0  0  0
 36 17  1  0  0  0  0
 46 40  1  0  0  0  0
 34 28  1  0  0  0  0
  4 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  0  0  0  0
 12 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 25 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 33 61  1  0  0  0  0
 41 62  1  0  0  0  0
 42 63  1  0  0  0  0
 45 64  1  0  0  0  0
 48 65  1  0  0  0  0
 49 66  1  0  0  0  0
M  END

     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
    8.8125    4.4235   -2.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5323    3.6613   -2.8649 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.8181    3.9184   -4.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6110    4.1382   -1.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8973    2.0194   -2.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609    1.1931   -2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202    0.5584   -2.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -0.2725   -2.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213   -0.4327   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291   -1.2324   -0.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376   -0.7337    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    0.5939    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    1.1217    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    3.0059    0.3057 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    0.3179    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    0.7646    1.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    0.5367    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.0771    2.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -0.2015    2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685   -0.0497    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9154   -0.3226    0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3662   -1.9055    0.4041 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.7792   -1.8548   -1.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326   -2.8710    0.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6977   -2.3456    1.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    0.3960    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    0.5636   -1.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9717    1.8225   -1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343    2.8570   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4654    4.1007   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0792    4.3328   -2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8536    6.0189   -2.4627 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1465    3.3215   -2.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5947    2.0849   -2.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6953    0.7140   -4.0322 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    0.6796    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    1.2510   -1.3527 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9858   -1.0292    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -1.8712    2.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -3.2170    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993   -3.7659    3.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -5.1098    3.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890   -5.9657    2.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -7.8314    2.8932 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6132   -5.4479    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -4.0850    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -3.4498   -0.6397 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1628   -1.5780    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    0.2229   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0154    1.0414   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3212    1.9219    0.3714 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    5.0645   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680    0.6703   -3.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289   -0.7787   -2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237    1.2671   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -0.0670    3.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5604   -0.5578    3.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1308   -1.5626    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    2.6720    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397    4.9172   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6312    3.5286   -3.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627   -3.1348    4.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -5.4895    4.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -6.0857    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -2.6323    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276    0.1027    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 26 36  2  0
 36 37  1  0
 15 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 38 48  2  0
  9 49  1  0
 49 50  2  0
 50 51  1  0
 50  6  1  0
 48 11  1  0
 36 17  1  0
 46 40  1  0
 34 28  1  0
  4 52  1  0
  7 53  1  0
  8 54  1  0
 12 55  1  0
 18 56  1  0
 19 57  1  0
 25 58  1  0
 29 59  1  0
 30 60  1  0
 33 61  1  0
 41 62  1  0
 42 63  1  0
 45 64  1  0
 48 65  1  0
 49 66  1  0
M  END


  Mrv1652306242106313D          

 66 70  0  0  0  0            999 V2000
    8.8125    4.4235   -2.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5323    3.6613   -2.8649 S   0  0  2  0  0  6  0  0  0  0  0  0
    6.8181    3.9184   -4.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6110    4.1382   -1.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8973    2.0194   -2.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609    1.1931   -2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202    0.5584   -2.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -0.2725   -2.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213   -0.4327   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291   -1.2324   -0.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376   -0.7337    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    0.5939    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    1.1217    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    3.0059    0.3057 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    0.3179    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    0.7646    1.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    0.5367    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.0771    2.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -0.2015    2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685   -0.0497    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9154   -0.3226    0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3662   -1.9055    0.4041 S   0  0  1  0  0  6  0  0  0  0  0  0
   -6.7792   -1.8548   -1.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326   -2.8710    0.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6977   -2.3456    1.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    0.3960    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    0.5636   -1.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9717    1.8225   -1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343    2.8570   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4654    4.1007   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0792    4.3328   -2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8536    6.0189   -2.4627 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1465    3.3215   -2.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5947    2.0849   -2.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6953    0.7140   -4.0322 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    0.6796    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    1.2510   -1.3527 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9858   -1.0292    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -1.8712    2.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -3.2170    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993   -3.7659    3.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -5.1098    3.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890   -5.9657    2.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -7.8314    2.8932 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6132   -5.4479    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -4.0850    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -3.4498   -0.6397 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1628   -1.5780    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    0.2229   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0154    1.0414   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3212    1.9219    0.3714 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    5.0645   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680    0.6703   -3.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289   -0.7787   -2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237    1.2671   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -0.0670    3.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5604   -0.5578    3.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1308   -1.5626    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    2.6720    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397    4.9172   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6312    3.5286   -3.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627   -3.1348    4.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -5.4895    4.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -6.0857    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -2.6323    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276    0.1027    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 26 36  2  0  0  0  0
 36 37  1  0  0  0  0
 15 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 38 48  2  0  0  0  0
  9 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50  6  1  0  0  0  0
 48 11  1  0  0  0  0
 36 17  1  0  0  0  0
 46 40  1  0  0  0  0
 34 28  1  0  0  0  0
  4 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  0  0  0  0
 12 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 25 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 33 61  1  0  0  0  0
 41 62  1  0  0  0  0
 42 63  1  0  0  0  0
 45 64  1  0  0  0  0
 48 65  1  0  0  0  0
 49 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009009

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[S](=O)(=O)OC1=C([H])C([H])=C(OC2=C([H])C(Br)=C(OC3=C([H])C([H])=C(O[S](=O)(=O)O[H])C(OC4=C([H])C([H])=C(Br)C([H])=C4Br)=C3Br)C(OC3=C([H])C([H])=C(Br)C([H])=C3Br)=C2[H])C([H])=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C30H15Br7O12S2/c31-14-1-4-22(18(33)9-14)45-27-13-17(44-16-3-6-24(20(35)11-16)48-50(38,39)40)12-21(36)29(27)47-25-7-8-26(49-51(41,42)43)30(28(25)37)46-23-5-2-15(32)10-19(23)34/h1-13H,(H,38,39,40)(H,41,42,43)

> <INCHI_KEY>
PGLDWZUFBSDOEM-UHFFFAOYSA-N

> <FORMULA>
C30H15Br7O12S2

> <MOLECULAR_WEIGHT>
1190.89

> <EXACT_MASS>
1183.428859

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
84.38092246003163

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-bromo-4-{3-bromo-4-[2-bromo-3-(2,4-dibromophenoxy)-4-(sulfooxy)phenoxy]-5-(2,4-dibromophenoxy)phenoxy}phenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
7.22544354936062

> <ALOGPS_LOGS>
-6.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.478007981551259

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.982474681457007

> <JCHEM_PKA_STRONGEST_BASIC>
-3.395217484595625

> <JCHEM_POLAR_SURFACE_AREA>
164.11999999999998

> <JCHEM_REFRACTIVITY>
208.32619999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
crossbyanol B

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
    8.8125    4.4235   -2.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5323    3.6613   -2.8649 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.8181    3.9184   -4.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6110    4.1382   -1.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8973    2.0194   -2.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609    1.1931   -2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202    0.5584   -2.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -0.2725   -2.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213   -0.4327   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291   -1.2324   -0.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376   -0.7337    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    0.5939    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    1.1217    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    3.0059    0.3057 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    0.3179    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    0.7646    1.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    0.5367    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.0771    2.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -0.2015    2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685   -0.0497    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9154   -0.3226    0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3662   -1.9055    0.4041 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.7792   -1.8548   -1.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326   -2.8710    0.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6977   -2.3456    1.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    0.3960    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    0.5636   -1.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9717    1.8225   -1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343    2.8570   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4654    4.1007   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0792    4.3328   -2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8536    6.0189   -2.4627 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1465    3.3215   -2.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5947    2.0849   -2.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6953    0.7140   -4.0322 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    0.6796    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    1.2510   -1.3527 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9858   -1.0292    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -1.8712    2.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -3.2170    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993   -3.7659    3.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -5.1098    3.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890   -5.9657    2.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -7.8314    2.8932 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6132   -5.4479    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -4.0850    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -3.4498   -0.6397 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1628   -1.5780    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    0.2229   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0154    1.0414   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3212    1.9219    0.3714 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    5.0645   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680    0.6703   -3.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289   -0.7787   -2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237    1.2671   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -0.0670    3.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5604   -0.5578    3.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1308   -1.5626    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    2.6720    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397    4.9172   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6312    3.5286   -3.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627   -3.1348    4.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -5.4895    4.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -6.0857    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -2.6323    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276    0.1027    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 26 36  2  0
 36 37  1  0
 15 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 38 48  2  0
  9 49  1  0
 49 50  2  0
 50 51  1  0
 50  6  1  0
 48 11  1  0
 36 17  1  0
 46 40  1  0
 34 28  1  0
  4 52  1  0
  7 53  1  0
  8 54  1  0
 12 55  1  0
 18 56  1  0
 19 57  1  0
 25 58  1  0
 29 59  1  0
 30 60  1  0
 33 61  1  0
 41 62  1  0
 42 63  1  0
 45 64  1  0
 48 65  1  0
 49 66  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  O   UNK     0       8.813   4.423  -2.856  0.00  0.00           O+0
HETATM    2  S   UNK     0       7.532   3.661  -2.865  0.00  0.00           S+0
HETATM    3  O   UNK     0       6.818   3.918  -4.157  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.611   4.138  -1.538  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.897   2.019  -2.674  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.961   1.193  -2.070  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.020   0.558  -2.838  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.079  -0.273  -2.228  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.121  -0.433  -0.864  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.229  -1.232  -0.201  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.038  -0.734   0.276  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.748   0.594   0.077  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.548   1.122   0.551  0.00  0.00           C+0
HETATM   14 Br   UNK     0       1.255   3.006   0.306  0.00  0.00          Br+0
HETATM   15  C   UNK     0       0.659   0.318   1.211  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.509   0.765   1.679  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.809   0.537   1.354  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.598   0.077   2.434  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.928  -0.202   2.279  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.569  -0.050   1.065  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.915  -0.323   0.873  0.00  0.00           O+0
HETATM   22  S   UNK     0      -6.366  -1.906   0.404  0.00  0.00           S+0
HETATM   23  O   UNK     0      -6.779  -1.855  -1.037  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.233  -2.871   0.585  0.00  0.00           O+0
HETATM   25  O   UNK     0      -7.698  -2.346   1.351  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.812   0.396   0.006  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.416   0.564  -1.236  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.972   1.823  -1.504  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.934   2.857  -0.598  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.465   4.101  -0.821  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.079   4.333  -2.036  0.00  0.00           C+0
HETATM   32 Br   UNK     0      -6.854   6.019  -2.463  0.00  0.00          Br+0
HETATM   33  C   UNK     0      -6.146   3.321  -2.992  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.595   2.085  -2.715  0.00  0.00           C+0
HETATM   35 Br   UNK     0      -5.695   0.714  -4.032  0.00  0.00          Br+0
HETATM   36  C   UNK     0      -2.448   0.680   0.172  0.00  0.00           C+0
HETATM   37 Br   UNK     0      -1.470   1.251  -1.353  0.00  0.00          Br+0
HETATM   38  C   UNK     0       0.986  -1.029   1.397  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.091  -1.871   2.068  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.319  -3.217   2.217  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.499  -3.766   3.483  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.729  -5.110   3.683  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.789  -5.966   2.623  0.00  0.00           C+0
HETATM   44 Br   UNK     0       1.108  -7.831   2.893  0.00  0.00          Br+0
HETATM   45  C   UNK     0       0.613  -5.448   1.354  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.379  -4.085   1.148  0.00  0.00           C+0
HETATM   47 Br   UNK     0       0.105  -3.450  -0.640  0.00  0.00          Br+0
HETATM   48  C   UNK     0       2.163  -1.578   0.942  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.087   0.223  -0.103  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.015   1.041  -0.699  0.00  0.00           C+0
HETATM   51 Br   UNK     0       8.321   1.922   0.371  0.00  0.00          Br+0
HETATM   52  H   UNK     0       6.880   5.064  -1.297  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.968   0.670  -3.916  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.329  -0.779  -2.840  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.424   1.267  -0.443  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.160  -0.067   3.425  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.560  -0.558   3.097  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.131  -1.563   1.766  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.450   2.672   0.358  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.440   4.917  -0.115  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.631   3.529  -3.932  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.463  -3.135   4.368  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.864  -5.489   4.698  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.651  -6.086   0.476  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.423  -2.632   1.103  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.128   0.103   0.968  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2   52                                                       
CONECT    5    2    6                                                       
CONECT    6    5    7   50                                                  
CONECT    7    6    8   53                                                  
CONECT    8    7    9   54                                                  
CONECT    9    8   10   49                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   48                                                  
CONECT   12   11   13   55                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   38                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   36                                                  
CONECT   18   17   19   56                                                  
CONECT   19   18   20   57                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   58                                                       
CONECT   26   20   27   36                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30   59                                                  
CONECT   30   29   31   60                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   61                                                  
CONECT   34   33   35   28                                                  
CONECT   35   34                                                            
CONECT   36   26   37   17                                                  
CONECT   37   36                                                            
CONECT   38   15   39   48                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42   62                                                  
CONECT   42   41   43   63                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   64                                                  
CONECT   46   45   47   40                                                  
CONECT   47   46                                                            
CONECT   48   38   11   65                                                  
CONECT   49    9   50   66                                                  
CONECT   50   49   51    6                                                  
CONECT   51   50                                                            
CONECT   52    4                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55   12                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   25                                                            
CONECT   59   29                                                            
CONECT   60   30                                                            
CONECT   61   33                                                            
CONECT   62   41                                                            
CONECT   63   42                                                            
CONECT   64   45                                                            
CONECT   65   48                                                            
CONECT   66   49                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  140    0
END

RDKit          3D

66 70  0  0  0  0  0  0  0  0999 V2000
    8.8125    4.4235   -2.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5323    3.6613   -2.8649 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.8181    3.9184   -4.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6110    4.1382   -1.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8973    2.0194   -2.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609    1.1931   -2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202    0.5584   -2.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -0.2725   -2.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213   -0.4327   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291   -1.2324   -0.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376   -0.7337    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    0.5939    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    1.1217    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    3.0059    0.3057 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    0.3179    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    0.7646    1.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    0.5367    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.0771    2.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -0.2015    2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685   -0.0497    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9154   -0.3226    0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3662   -1.9055    0.4041 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.7792   -1.8548   -1.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326   -2.8710    0.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6977   -2.3456    1.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    0.3960    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    0.5636   -1.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9717    1.8225   -1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343    2.8570   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4654    4.1007   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0792    4.3328   -2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8536    6.0189   -2.4627 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1465    3.3215   -2.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5947    2.0849   -2.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6953    0.7140   -4.0322 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    0.6796    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    1.2510   -1.3527 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9858   -1.0292    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -1.8712    2.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -3.2170    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993   -3.7659    3.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -5.1098    3.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890   -5.9657    2.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -7.8314    2.8932 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6132   -5.4479    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -4.0850    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -3.4498   -0.6397 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1628   -1.5780    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    0.2229   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0154    1.0414   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3212    1.9219    0.3714 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    5.0645   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680    0.6703   -3.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289   -0.7787   -2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237    1.2671   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -0.0670    3.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5604   -0.5578    3.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1308   -1.5626    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    2.6720    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397    4.9172   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6312    3.5286   -3.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627   -3.1348    4.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -5.4895    4.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -6.0857    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -2.6323    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276    0.1027    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 26 36  2  0
 36 37  1  0
 15 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 38 48  2  0
  9 49  1  0
 49 50  2  0
 50 51  1  0
 50  6  1  0
 48 11  1  0
 36 17  1  0
 46 40  1  0
 34 28  1  0
  4 52  1  0
  7 53  1  0
  8 54  1  0
 12 55  1  0
 18 56  1  0
 19 57  1  0
 25 58  1  0
 29 59  1  0
 30 60  1  0
 33 61  1  0
 41 62  1  0
 42 63  1  0
 45 64  1  0
 48 65  1  0
 49 66  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2-Bromo-4-{3-bromo-4-[2-bromo-3-(2,4-dibromophenoxy)-4-(sulfooxy)phenoxy]-5-(2,4-dibromophenoxy)phenoxy}phenyl)oxidanesulfonate	Generator
(2-Bromo-4-{3-bromo-4-[2-bromo-3-(2,4-dibromophenoxy)-4-(sulphooxy)phenoxy]-5-(2,4-dibromophenoxy)phenoxy}phenyl)oxidanesulphonate	Generator
(2-Bromo-4-{3-bromo-4-[2-bromo-3-(2,4-dibromophenoxy)-4-(sulphooxy)phenoxy]-5-(2,4-dibromophenoxy)phenoxy}phenyl)oxidanesulphonic acid	Generator

Chemical Formula

C₃₀H₁₅Br₇O₁₂S₂

Average Mass

1190.8900 Da

Monoisotopic Mass

1183.42886 Da

IUPAC Name

(2-bromo-4-{3-bromo-4-[2-bromo-3-(2,4-dibromophenoxy)-4-(sulfooxy)phenoxy]-5-(2,4-dibromophenoxy)phenoxy}phenyl)oxidanesulfonic acid

Traditional Name

crossbyanol B

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)OC1=C(Br)C=C(OC2=CC(OC3=C(Br)C=C(Br)C=C3)=C(OC3=C(Br)C(OC4=C(Br)C=C(Br)C=C4)=C(OS(O)(=O)=O)C=C3)C(Br)=C2)C=C1

InChI Identifier

InChI=1S/C30H15Br7O12S2/c31-14-1-4-22(18(33)9-14)45-27-13-17(44-16-3-6-24(20(35)11-16)48-50(38,39)40)12-21(36)29(27)47-25-7-8-26(49-51(41,42)43)30(28(25)37)46-23-5-2-15(32)10-19(23)34/h1-13H,(H,38,39,40)(H,41,42,43)

InChI Key

PGLDWZUFBSDOEM-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
Leptolyngbya	NPAtlas	20170122

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as bromodiphenyl ethers. These are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Bromodiphenyl ethers

Alternative Parents

Substituents

Bromodiphenyl ether
Diaryl ether
Phenylsulfate
Arylsulfate
Phenoxy compound
Phenol ether
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Ether
Organohalogen compound
Hydrocarbon derivative
Organobromide
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.48	ALOGPS
logP	7.23	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	-3	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	164.12 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	208.33 m³·mol⁻¹	ChemAxon
Polarizability	84.38 Å³	ChemAxon
Number of Rings	5	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

NPAtlas ID

NPA013138

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24668925

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46211029

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Choi H, Engene N, Smith JE, Preskitt LB, Gerwick WH: Crossbyanols A-D, toxic brominated polyphenyl ethers from the Hawai'ian bloom-forming Cyanobacterium Leptolyngbya crossbyana. J Nat Prod. 2010 Apr 23;73(4):517-22. doi: 10.1021/np900661g. [PubMed:20170122 ]

Showing NP-Card for Crossbyanol B (NP0009009)

MOL for NP0009009 (Crossbyanol B)

3D MOL for NP0009009 (Crossbyanol B)

3D SDF for NP0009009 (Crossbyanol B)

3D-SDF for NP0009009 (Crossbyanol B)

PDB for NP0009009 (Crossbyanol B)

3D PDB for NP0009009 (Crossbyanol B)

SMILES for NP0009009 (Crossbyanol B)

INCHI for NP0009009 (Crossbyanol B)

Structure for NP0009009 (Crossbyanol B)

3D Structure for NP0009009 (Crossbyanol B)