NP-MRD: Showing NP-Card for [1-(1,3,6,8-tetrabromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl]oxysulfonic acid (NP0195195)

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Record Information

Version

2.0

Created at

2022-09-04 13:00:23 UTC

Updated at

2022-09-04 13:00:23 UTC

NP-MRD ID

NP0195195

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[1-(1,3,6,8-tetrabromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl]oxysulfonic acid

Description

{[1-(1,3,6,8-Tetrabromo-4,7-dihydroxy-5-methoxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)propan-2-yl]oxy}sulfonic acid belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. [1-(1,3,6,8-tetrabromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl]oxysulfonic acid is found in Proisocrinus ruberrimus. Based on a literature review very few articles have been published on {[1-(1,3,6,8-tetrabromo-4,7-dihydroxy-5-methoxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)propan-2-yl]oxy}sulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042215002D          

 32 34  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   -5.3186    1.1219    1.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1782    0.9994    0.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5674   -0.1175   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459   -1.2314   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2427   -1.2479   -0.0758 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786   -2.3672   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186   -3.4886   -1.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -2.3622   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -3.8987   -1.8644 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194   -1.2607   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -0.1309   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652    1.0008    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    2.0341    0.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    0.9725   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372    2.0379    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345    3.1668    0.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    1.9803   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169    3.5556    0.3110 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8699    0.8951   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150    0.7470   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335    0.2632    0.2879 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0962    1.1262    1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    0.2169   -0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547   -1.2926   -0.0042 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.1685   -2.3890    0.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1242   -1.3036    1.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0840   -1.6040   -1.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -0.1939   -0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406   -1.7977   -1.6827 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192   -0.1434   -0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.2888   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650   -2.3083   -1.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548    0.4980    2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2105    2.1970    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3449    0.8421    2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5153   -3.5325   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    3.9928    0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    1.7739   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    0.1527   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035   -0.7908    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    1.2235    1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892    0.5952    2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447    2.0849    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4849   -0.7275   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 27  1  0
 24 25  2  0
 24 26  2  0
 19 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 11  3  1  0
 30 14  1  0
 31 10  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  7 36  1  0
 16 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  1
 22 41  1  0
 22 42  1  0
 22 43  1  0
 27 44  1  0
M  END


  Mrv1652309042215002D          

 32 34  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0195195

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(Br)C(O)=C(Br)C2=C1C(=O)C1=C(O)C(Br)=C(CC(C)OS(O)(=O)=O)C(Br)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H12Br4O9S/c1-4(31-32(27,28)29)3-5-10(19)6-8(16(25)11(5)20)15(24)9-7(14(6)23)12(21)17(26)13(22)18(9)30-2/h4,25-26H,3H2,1-2H3,(H,27,28,29)

> <INCHI_KEY>
CEGAMUFNYRJQCQ-UHFFFAOYSA-N

> <FORMULA>
C18H12Br4O9S

> <MOLECULAR_WEIGHT>
723.96

> <EXACT_MASS>
719.693555

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
52.16386269689771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[1-(1,3,6,8-tetrabromo-4,7-dihydroxy-5-methoxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)propan-2-yl]oxy}sulfonic acid

> <JCHEM_LOGP>
5.871786897333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.695268245991608

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8582537147122826

> <JCHEM_PKA_STRONGEST_BASIC>
-4.944441496843593

> <JCHEM_POLAR_SURFACE_AREA>
147.42999999999998

> <JCHEM_REFRACTIVITY>
128.0487

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[1-(1,3,6,8-tetrabromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5 Br   UNK     0       9.336  -0.770   0.000  0.00  0.00          Br+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9 Br   UNK     0       6.668   3.850   0.000  0.00  0.00          Br+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18 Br   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Br+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0      -5.335   1.540   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0      -6.668   0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.105   2.874   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.565   0.206   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29 Br   UNK     0       1.334   3.850   0.000  0.00  0.00          Br+0
HETATM   30  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   31                                                  
CONECT   11   10    3   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   30                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   19   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   14   31                                                  
CONECT   31   30   10   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Value	Source
{[1-(1,3,6,8-tetrabromo-4,7-dihydroxy-5-methoxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)propan-2-yl]oxy}sulfonate	Generator
{[1-(1,3,6,8-tetrabromo-4,7-dihydroxy-5-methoxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)propan-2-yl]oxy}sulphonate	Generator
{[1-(1,3,6,8-tetrabromo-4,7-dihydroxy-5-methoxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)propan-2-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₁₈H₁₂Br₄O₉S

Average Mass

723.9600 Da

Monoisotopic Mass

719.69356 Da

IUPAC Name

{[1-(1,3,6,8-tetrabromo-4,7-dihydroxy-5-methoxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)propan-2-yl]oxy}sulfonic acid

Traditional Name

[1-(1,3,6,8-tetrabromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(Br)C(O)=C(Br)C2=C1C(=O)C1=C(O)C(Br)=C(CC(C)OS(O)(=O)=O)C(Br)=C1C2=O

InChI Identifier

InChI=1S/C18H12Br4O9S/c1-4(31-32(27,28)29)3-5-10(19)6-8(16(25)11(5)20)15(24)9-7(14(6)23)12(21)17(26)13(22)18(9)30-2/h4,25-26H,3H2,1-2H3,(H,27,28,29)

InChI Key

CEGAMUFNYRJQCQ-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Proisocrinus ruberrimus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Hydroxyanthraquinones

Alternative Parents

Substituents

Hydroxyanthraquinone
Anisole
4-halophenol
2-halophenol
Aryl ketone
2-bromophenol
4-bromophenol
Phenol ether
Alkyl aryl ether
Phenol
Aryl bromide
Aryl halide
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Vinylogous halide
Vinylogous acid
Organic sulfuric acid or derivatives
Ketone
Ether
Organohalogen compound
Hydrocarbon derivative
Organobromide
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	5.87	ChemAxon
pKa (Strongest Acidic)	-2.9	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	128.05 m³·mol⁻¹	ChemAxon
Polarizability	52.16 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44605158

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [1-(1,3,6,8-tetrabromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl]oxysulfonic acid (NP0195195)

MOL for NP0195195 ([1-(1,3,6,8-tetrabromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl]oxysulfonic acid)

3D MOL for NP0195195 ([1-(1,3,6,8-tetrabromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl]oxysulfonic acid)

3D SDF for NP0195195 ([1-(1,3,6,8-tetrabromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl]oxysulfonic acid)

3D-SDF for NP0195195 ([1-(1,3,6,8-tetrabromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl]oxysulfonic acid)

PDB for NP0195195 ([1-(1,3,6,8-tetrabromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl]oxysulfonic acid)

3D PDB for NP0195195 ([1-(1,3,6,8-tetrabromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl]oxysulfonic acid)

SMILES for NP0195195 ([1-(1,3,6,8-tetrabromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl]oxysulfonic acid)

INCHI for NP0195195 ([1-(1,3,6,8-tetrabromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl]oxysulfonic acid)

Structure for NP0195195 ([1-(1,3,6,8-tetrabromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl]oxysulfonic acid)

3D Structure for NP0195195 ([1-(1,3,6,8-tetrabromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)propan-2-yl]oxysulfonic acid)