NP-MRD: Showing NP-Card for [1-(1,6,8-tribromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)pentan-2-yl]oxysulfonic acid (NP0242127)

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Record Information

Version

2.0

Created at

2022-09-07 02:22:34 UTC

Updated at

2022-09-07 02:22:34 UTC

NP-MRD ID

NP0242127

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

{[1-(1,6,8-Tribromo-4,7-dihydroxy-5-methoxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)pentan-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-(1,6,8-tribromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)pentan-2-yl]oxysulfonic acid is found in Proisocrinus ruberrimus. Based on a literature review very few articles have been published on {[1-(1,6,8-tribromo-4,7-dihydroxy-5-methoxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)pentan-2-yl]oxy}sulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204222D          

 33 35  0  0  0  0            999 V2000
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    4.2868    0.8250    0.0000 C   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 O   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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 Br  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 Br  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 O   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 Br  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    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
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    1.9520    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  1  0  0  0  0
  4  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  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  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  1  0  0  0  0
 23 26  2  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  2  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -4.2789    2.5522    1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4326    1.0814    1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    0.9156    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625   -0.5032   -0.4061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8415   -0.6314   -1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -0.2941   -1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517    0.9696   -1.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617    1.3360   -1.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    2.6057   -2.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    0.4735   -1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -0.7684   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -1.1424   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -2.8818   -0.3614 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -1.6834   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -2.8336    0.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057   -1.2949    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269   -2.1638    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -3.8851    1.1765 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4162   -1.7653    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3333   -2.6400    1.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8350   -0.4933    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6377    0.0855    0.6580 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    0.3849   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746    1.6675   -0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357    2.7031    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -0.0194   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728    0.8958   -0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390    2.0397   -1.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992   -1.3765    0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829   -2.4280    1.0747 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.6921   -2.2606    0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598   -2.1423    2.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808   -4.0308    1.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    3.1662    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1808    2.9267    2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626    2.6050    2.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591    0.4708    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4830    0.9129    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059    1.5809   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801    1.2251    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7284   -0.6847   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252   -1.7087   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059   -0.0520   -2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124    1.7020   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468    3.2569   -2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887   -2.3783    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269    2.4125    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421    2.7544    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795    3.6734   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364   -4.3354    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 27  1  0
 27 28  2  0
 27 26  1  0
 26 23  2  0
 23 24  1  0
 24 25  1  0
 23 21  1  0
 21 22  1  0
 21 19  2  0
 19 20  1  0
 19 17  1  0
 17 18  1  0
 17 16  2  0
 16 14  1  0
 14 15  2  0
 14 11  1  0
 11 12  2  0
 12 13  1  0
  4 29  1  0
 29 30  1  0
 30 33  1  0
 30 31  2  0
 30 32  2  0
 12  6  1  0
 11 10  1  0
 16 26  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  6
  5 42  1  0
  5 43  1  0
  7 44  1  0
  9 45  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 20 46  1  0
 33 50  1  0
M  END


  Mrv1652309072204222D          

 33 35  0  0  0  0            999 V2000
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    4.2868    0.8250    0.0000 C   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 O   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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 Br  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 Br  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 O   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 Br  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    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
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    1.9520    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  1  0  0  0  0
  4  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  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  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  1  0  0  0  0
 23 26  2  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  2  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242127

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(CC1=CC(O)=C2C(=O)C3=C(OC)C(Br)=C(O)C(Br)=C3C(=O)C2=C1Br)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H17Br3O9S/c1-3-4-8(32-33(28,29)30)5-7-6-9(24)10-11(14(7)21)18(26)12-13(17(10)25)20(31-2)16(23)19(27)15(12)22/h6,8,24,27H,3-5H2,1-2H3,(H,28,29,30)

> <INCHI_KEY>
WIOYUJVGSMORSA-UHFFFAOYSA-N

> <FORMULA>
C20H17Br3O9S

> <MOLECULAR_WEIGHT>
673.12

> <EXACT_MASS>
669.814342

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
52.40602688077077

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
6.070125332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.707230266518531

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.510434989106936

> <JCHEM_PKA_STRONGEST_BASIC>
-4.942185663929416

> <JCHEM_POLAR_SURFACE_AREA>
147.43

> <JCHEM_REFRACTIVITY>
129.55089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13 Br   UNK     0       6.668  -2.310   0.000  0.00  0.00          Br+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18 Br   UNK     0       1.334  -2.310   0.000  0.00  0.00          Br+0
HETATM   19  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22 Br   UNK     0      -1.334   2.310   0.000  0.00  0.00          Br+0
HETATM   23  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   30  S   UNK     0      12.003   2.310   0.000  0.00  0.00           S+0
HETATM   31  O   UNK     0      13.337   3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.773   0.976   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.233   3.644   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   29                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   27                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11    6   13                                                  
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   26                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   16   27                                                  
CONECT   27   26   10   28                                                  
CONECT   28   27                                                            
CONECT   29    4   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₂₀H₁₇Br₃O₉S

Average Mass

673.1200 Da

Monoisotopic Mass

669.81434 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCC(CC1=CC(O)=C2C(=O)C3=C(OC)C(Br)=C(O)C(Br)=C3C(=O)C2=C1Br)OS(O)(=O)=O

InChI Identifier

InChI=1S/C20H17Br3O9S/c1-3-4-8(32-33(28,29)30)5-7-6-9(24)10-11(14(7)21)18(26)12-13(17(10)25)20(31-2)16(23)19(27)15(12)22/h6,8,24,27H,3-5H2,1-2H3,(H,28,29,30)

InChI Key

WIOYUJVGSMORSA-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
1-hydroxy-2-unsubstituted benzenoid
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

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

44605154

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [1-(1,6,8-tribromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)pentan-2-yl]oxysulfonic acid (NP0242127)

MOL for NP0242127 ([1-(1,6,8-tribromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)pentan-2-yl]oxysulfonic acid)

3D MOL for NP0242127 ([1-(1,6,8-tribromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)pentan-2-yl]oxysulfonic acid)

3D SDF for NP0242127 ([1-(1,6,8-tribromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)pentan-2-yl]oxysulfonic acid)

3D-SDF for NP0242127 ([1-(1,6,8-tribromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)pentan-2-yl]oxysulfonic acid)

PDB for NP0242127 ([1-(1,6,8-tribromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)pentan-2-yl]oxysulfonic acid)

3D PDB for NP0242127 ([1-(1,6,8-tribromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)pentan-2-yl]oxysulfonic acid)

SMILES for NP0242127 ([1-(1,6,8-tribromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)pentan-2-yl]oxysulfonic acid)

INCHI for NP0242127 ([1-(1,6,8-tribromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)pentan-2-yl]oxysulfonic acid)

Structure for NP0242127 ([1-(1,6,8-tribromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)pentan-2-yl]oxysulfonic acid)

3D Structure for NP0242127 ([1-(1,6,8-tribromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)pentan-2-yl]oxysulfonic acid)