NP-MRD: Showing NP-Card for [4',5-dihydroxy-6-methoxy-4-(4-methoxyphenyl)-[1,1'-biphenyl]-2-yl]oxidanesulfonic acid (NP0222715)

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Record Information

Version

2.0

Created at

2022-09-06 00:37:09 UTC

Updated at

2022-09-06 00:37:09 UTC

NP-MRD ID

NP0222715

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[4',5-dihydroxy-6-methoxy-4-(4-methoxyphenyl)-[1,1'-biphenyl]-2-yl]oxidanesulfonic acid

Description

Talarophenol sulfate belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton. Based on a literature review very few articles have been published on Talarophenol sulfate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062202372D          

 29 31  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  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
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 15 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
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  2  0  0  0  0
  3 29  1  0  0  0  0
M  END

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
    7.5673    0.7917    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8183    0.2591   -0.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296    0.1910   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191   -0.3399   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382   -0.3952   -1.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    0.0628   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801   -0.0007   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094    1.1218   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763    1.0991   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.2876    0.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    2.8977    1.6281 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.7833    1.8980    2.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    3.3969    2.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077    4.2880    1.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150   -0.0914   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   -0.2160   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286   -0.6396    0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1039   -0.7604    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7975   -0.4438   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2011   -0.5541   -0.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079   -0.0176   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387    0.1085   -1.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -1.2256   -0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -2.4633   -0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797   -3.4170    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -1.1702   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189   -2.3325   -0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423    0.5914    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7401    0.6524    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6532    0.1665    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0840    1.7587    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    1.0273    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954   -0.6953   -2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553   -0.8143   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    2.0533    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872    4.6493    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106   -0.8991    1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6198   -1.1030    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6786   -0.8615    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6441    0.2321   -2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774    0.4451   -2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -4.2160    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -2.9740    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -3.9178   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940   -2.4775   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    0.9747    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885    1.0727    1.3499 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
  5  6  2  0
  6 28  1  0
 28 29  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 14  1  0
 11 12  2  0
 11 13  2  0
  9 15  2  0
 15 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 29  3  1  0
 26  7  1  0
 22 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
 28 46  1  0
 29 47  1  0
  8 35  1  0
 14 36  1  0
 25 42  1  0
 25 43  1  0
 25 44  1  0
 27 45  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
M  END


  Mrv1652309062202372D          

 29 31  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  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
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 15 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
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  2  0  0  0  0
  3 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222715

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=CC(OS(O)(=O)=O)=C(C(OC)=C1O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O8S/c1-26-15-9-5-12(6-10-15)16-11-17(28-29(23,24)25)18(20(27-2)19(16)22)13-3-7-14(21)8-4-13/h3-11,21-22H,1-2H3,(H,23,24,25)

> <INCHI_KEY>
PUSXKTQZMKUOHN-UHFFFAOYSA-N

> <FORMULA>
C20H18O8S

> <MOLECULAR_WEIGHT>
418.42

> <EXACT_MASS>
418.072238714

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.290939494645514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[6-hydroxy-4-(4-hydroxyphenyl)-4',5-dimethoxy-[1,1'-biphenyl]-3-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
3.5663446973333337

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.316320981065521

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8627042615166767

> <JCHEM_PKA_STRONGEST_BASIC>
-4.574750536243466

> <JCHEM_POLAR_SURFACE_AREA>
122.52

> <JCHEM_REFRACTIVITY>
105.19129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[6-hydroxy-4-(4-hydroxyphenyl)-4',5-dimethoxy-[1,1'-biphenyl]-3-yl]oxidanesulfonic 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  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       5.335 -13.860   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0       4.565 -12.526   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.668 -13.090   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.105 -15.194   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334 -20.790   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   28                                                  
CONECT    7    6    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    9   16   23                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16                                                       
CONECT   23   15   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23    7   27                                                  
CONECT   27   26                                                            
CONECT   28    6   29                                                       
CONECT   29   28    3                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Value	Source
Talarophenol sulfuric acid	Generator
Talarophenol sulphate	Generator
Talarophenol sulphuric acid	Generator

Chemical Formula

C₂₀H₁₈O₈S

Average Mass

418.4200 Da

Monoisotopic Mass

418.07224 Da

IUPAC Name

[6-hydroxy-4-(4-hydroxyphenyl)-4',5-dimethoxy-[1,1'-biphenyl]-3-yl]oxidanesulfonic acid

Traditional Name

[6-hydroxy-4-(4-hydroxyphenyl)-4',5-dimethoxy-[1,1'-biphenyl]-3-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=CC(OS(O)(=O)=O)=C(C(OC)=C1O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C20H18O8S/c1-26-15-9-5-12(6-10-15)16-11-17(28-29(23,24)25)18(20(27-2)19(16)22)13-3-7-14(21)8-4-13/h3-11,21-22H,1-2H3,(H,23,24,25)

InChI Key

PUSXKTQZMKUOHN-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Terphenyls

Direct Parent

P-terphenyls

Alternative Parents

Substituents

Para-terphenyl
Biphenyl
Phenylsulfate
Arylsulfate
Methoxyphenol
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	3.57	ChemAxon
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	105.19 m³·mol⁻¹	ChemAxon
Polarizability	41.29 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	Yes	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

146682127

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [4',5-dihydroxy-6-methoxy-4-(4-methoxyphenyl)-[1,1'-biphenyl]-2-yl]oxidanesulfonic acid (NP0222715)

MOL for NP0222715 ([4',5-dihydroxy-6-methoxy-4-(4-methoxyphenyl)-[1,1'-biphenyl]-2-yl]oxidanesulfonic acid)

3D MOL for NP0222715 ([4',5-dihydroxy-6-methoxy-4-(4-methoxyphenyl)-[1,1'-biphenyl]-2-yl]oxidanesulfonic acid)

3D SDF for NP0222715 ([4',5-dihydroxy-6-methoxy-4-(4-methoxyphenyl)-[1,1'-biphenyl]-2-yl]oxidanesulfonic acid)

3D-SDF for NP0222715 ([4',5-dihydroxy-6-methoxy-4-(4-methoxyphenyl)-[1,1'-biphenyl]-2-yl]oxidanesulfonic acid)

PDB for NP0222715 ([4',5-dihydroxy-6-methoxy-4-(4-methoxyphenyl)-[1,1'-biphenyl]-2-yl]oxidanesulfonic acid)

3D PDB for NP0222715 ([4',5-dihydroxy-6-methoxy-4-(4-methoxyphenyl)-[1,1'-biphenyl]-2-yl]oxidanesulfonic acid)

SMILES for NP0222715 ([4',5-dihydroxy-6-methoxy-4-(4-methoxyphenyl)-[1,1'-biphenyl]-2-yl]oxidanesulfonic acid)

INCHI for NP0222715 ([4',5-dihydroxy-6-methoxy-4-(4-methoxyphenyl)-[1,1'-biphenyl]-2-yl]oxidanesulfonic acid)

Structure for NP0222715 ([4',5-dihydroxy-6-methoxy-4-(4-methoxyphenyl)-[1,1'-biphenyl]-2-yl]oxidanesulfonic acid)

3D Structure for NP0222715 ([4',5-dihydroxy-6-methoxy-4-(4-methoxyphenyl)-[1,1'-biphenyl]-2-yl]oxidanesulfonic acid)