NP-MRD: Showing NP-Card for [(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid (NP0224476)

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Record Information

Version

2.0

Created at

2022-09-06 02:50:21 UTC

Updated at

2022-09-06 02:50:21 UTC

NP-MRD ID

NP0224476

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid

Description

CHEMBL1199843 belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review very few articles have been published on CHEMBL1199843.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062204502D          

 26 28  0  0  0  0            999 V2000
    6.9246    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    2.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977    1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    4.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    4.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 23 25  2  0  0  0  0
 18 25  1  0  0  0  0
 15 26  1  0  0  0  0
 11 26  1  0  0  0  0
M  END

     RDKit          3D

 40 42  0  0  0  0  0  0  0  0999 V2000
    6.8014   -0.0748    0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360    1.0110    1.3387 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.5683    1.2579    2.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942    2.4065    0.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0277    0.5953    2.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248    0.1218    1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    0.2217    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038   -0.2559   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232   -0.0935   -1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -0.5095   -2.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971   -1.1293   -2.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -1.3009   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -0.8663   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663   -1.9434   -0.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410   -1.6564   -1.6748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0387   -0.2401   -1.5945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9379    0.5778   -1.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079   -0.0451   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310    1.2664   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4072    1.5468    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801    0.4913    1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0828    0.6754    2.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649   -0.8010    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4266   -1.8830    1.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852   -1.0825    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626   -1.6518   -2.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7749    3.1012    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398   -0.3313    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6743    0.6979   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    0.3899   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582   -0.3633   -3.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345   -1.0176    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008   -2.4165   -1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370    0.1274   -2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9052    0.6550   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893    2.1022   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532    2.5735    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3324    1.6277    2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454   -1.6956    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -2.0891   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 15  1  0
 15 26  1  0
 26 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  2  1  0
  2  4  1  0
  2  1  2  0
  2  3  2  0
  8 13  1  0
 13 12  2  0
 12 14  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 14 15  1  0
 25 18  1  0
 12 11  1  0
 17 35  1  0
 16 34  1  6
 15 33  1  6
 10 31  1  0
  9 30  1  0
  7 29  1  0
  6 28  1  0
  4 27  1  0
 13 32  1  0
 19 36  1  0
 20 37  1  0
 22 38  1  0
 24 39  1  0
 25 40  1  0
M  END


  Mrv1652309062204502D          

 26 28  0  0  0  0            999 V2000
    6.9246    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    2.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977    1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    4.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    4.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 23 25  2  0  0  0  0
 18 25  1  0  0  0  0
 15 26  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224476

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(C1OC2=CC=C(\C=C\OS(O)(=O)=O)C=C2O1)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O9S/c17-11-3-2-10(8-12(11)18)15(19)16-24-13-4-1-9(7-14(13)25-16)5-6-23-26(20,21)22/h1-8,15-19H,(H,20,21,22)/b6-5+

> <INCHI_KEY>
GXUILVXMRFBJDB-AATRIKPKSA-N

> <FORMULA>
C16H14O9S

> <MOLECULAR_WEIGHT>
382.34

> <EXACT_MASS>
382.035853205

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
36.09009664850052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(E)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2H-1,3-benzodioxol-5-yl}ethenyl]oxy}sulfonic acid

> <JCHEM_LOGP>
-0.04434890504112661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.203483222560314

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2554176436262825

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8307284052389994

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
87.9457

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2H-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0      12.926   2.843   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0      11.592   3.613   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      12.362   4.947   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      10.822   2.279   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      10.259   4.383   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.090   1.509   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.090   4.177   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.630   4.177   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.400   5.510   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.630   6.844   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.400   8.178   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.090   6.844   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.320   8.178   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.320   5.510   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   26                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   18                                                       
CONECT   26   15   11                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₁₄O₉S

Average Mass

382.3400 Da

Monoisotopic Mass

382.03585 Da

IUPAC Name

{[(E)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2H-1,3-benzodioxol-5-yl}ethenyl]oxy}sulfonic acid

Traditional Name

[(E)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2H-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

OC(C1OC2=CC=C(\C=C\OS(O)(=O)=O)C=C2O1)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C16H14O9S/c17-11-3-2-10(8-12(11)18)15(19)16-24-13-4-1-9(7-14(13)25-16)5-6-23-26(20,21)22/h1-8,15-19H,(H,20,21,22)/b6-5+

InChI Key

GXUILVXMRFBJDB-AATRIKPKSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Secondary alcohol
Oxacycle
Acetal
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Alcohol
Aromatic alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	-0.044	ChemAxon
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.95 m³·mol⁻¹	ChemAxon
Polarizability	36.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

25050531

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24878681

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid (NP0224476)

MOL for NP0224476 ([(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid)

3D MOL for NP0224476 ([(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid)

3D SDF for NP0224476 ([(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid)

3D-SDF for NP0224476 ([(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid)

PDB for NP0224476 ([(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid)

3D PDB for NP0224476 ([(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid)

SMILES for NP0224476 ([(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid)

INCHI for NP0224476 ([(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid)

Structure for NP0224476 ([(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid)

3D Structure for NP0224476 ([(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid)