NP-MRD: Showing NP-Card for [(2r,3r,4s,5r,8e)-9-(3,4-dihydroxyphenyl)-1,2,3,5-tetrahydroxy-6-oxonon-8-en-4-yl]oxysulfonic acid (NP0311451)

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Record Information

Version

2.0

Created at

2022-09-11 07:26:50 UTC

Updated at

2022-09-11 07:26:50 UTC

NP-MRD ID

NP0311451

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3r,4s,5r,8e)-9-(3,4-dihydroxyphenyl)-1,2,3,5-tetrahydroxy-6-oxonon-8-en-4-yl]oxysulfonic acid

Description

{[(2R,3R,4S,5R,8E)-9-(3,4-dihydroxyphenyl)-1,2,3,5-tetrahydroxy-6-oxonon-8-en-4-yl]oxy}sulfonic acid belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. [(2r,3r,4s,5r,8e)-9-(3,4-dihydroxyphenyl)-1,2,3,5-tetrahydroxy-6-oxonon-8-en-4-yl]oxysulfonic acid is found in Cystopteris fragilis. Based on a literature review very few articles have been published on {[(2R,3R,4S,5R,8E)-9-(3,4-dihydroxyphenyl)-1,2,3,5-tetrahydroxy-6-oxonon-8-en-4-yl]oxy}sulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112209262D          

 27 27  0  0  1  0            999 V2000
   -1.4289    3.3000    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    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 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    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 47 47  0  0  0  0  0  0  0  0999 V2000
   -0.0622   -0.8859   -0.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -0.3514    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217   -0.6935    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145   -0.3843    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354   -1.3124    0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638   -0.9945    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721   -2.0602    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -1.7884   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8484   -0.5286   -0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492   -0.3002   -1.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745    0.5295   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328    1.8252   -0.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6982    0.2445   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346    0.5804    0.3924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4835    1.1997    1.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -0.1603    0.0914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8569   -1.1153    1.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -2.6541    0.5305 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.5004   -3.6218    1.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5592   -3.0007    0.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155   -2.8622   -0.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273    0.6889    0.0970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9932   -0.2154   -0.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148    1.7148   -0.9741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0385    2.7034   -0.8990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3562    2.4379   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478    3.0682    0.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600   -1.7456    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -0.0153    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    0.6285    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -2.3271    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853   -3.0795    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1763   -2.6051   -0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793    0.6012   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.5552   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0327    1.0829    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368    1.3426   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370    2.0156    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827   -0.7010   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137   -3.7523   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    1.1704    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8110   -0.5632   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483    1.2924   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704    3.5147   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5287    3.1735   -1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1888    1.7049   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1298    3.6438    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
 26 24  1  0
 24 25  1  0
 24 22  1  0
 22 23  1  0
 22 16  1  0
 16 17  1  0
 17 18  1  0
 18 21  1  0
 18 19  2  0
 18 20  2  0
 16 14  1  0
 14 15  1  0
 14  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
 27 47  1  0
 26 45  1  0
 26 46  1  0
 24 43  1  6
 25 44  1  0
 22 41  1  1
 23 42  1  0
 16 39  1  6
 21 40  1  0
 14 37  1  6
 15 38  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
M  END


  Mrv1652309112209262D          

 27 27  0  0  1  0            999 V2000
   -1.4289    3.3000    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    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 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    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0311451

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@H](O)[C@@H](O)[C@H](OS(O)(=O)=O)[C@@H](O)C(=O)C\C=C\C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O11S/c16-7-12(20)14(22)15(26-27(23,24)25)13(21)10(18)3-1-2-8-4-5-9(17)11(19)6-8/h1-2,4-6,12-17,19-22H,3,7H2,(H,23,24,25)/b2-1+/t12-,13+,14-,15-/m1/s1

> <INCHI_KEY>
SFEVGQHVEOXHHK-SRNWTRKMSA-N

> <FORMULA>
C15H20O11S

> <MOLECULAR_WEIGHT>
408.37

> <EXACT_MASS>
408.072632638

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.10813131801498

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5R,8E)-9-(3,4-dihydroxyphenyl)-1,2,3,5-tetrahydroxy-6-oxonon-8-en-4-yl]oxy}sulfonic acid

> <JCHEM_LOGP>
-2.9067542350905633

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.284336150763004

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8182506334625206

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742688841614777

> <JCHEM_POLAR_SURFACE_AREA>
202.04999999999995

> <JCHEM_REFRACTIVITY>
90.81619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,8E)-9-(3,4-dihydroxyphenyl)-1,2,3,5-tetrahydroxy-6-oxonon-8-en-4-yl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0      -5.335   9.240   0.000  0.00  0.00           S+0
HETATM   19  O   UNK     0      -6.105   7.906   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.668  10.010   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.565  10.574   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6                                                       
CONECT   14    2   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   16   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

View in JSmol

Synonyms

Value	Source
{[(2R,3R,4S,5R,8E)-9-(3,4-dihydroxyphenyl)-1,2,3,5-tetrahydroxy-6-oxonon-8-en-4-yl]oxy}sulfonate	Generator
{[(2R,3R,4S,5R,8E)-9-(3,4-dihydroxyphenyl)-1,2,3,5-tetrahydroxy-6-oxonon-8-en-4-yl]oxy}sulphonate	Generator
{[(2R,3R,4S,5R,8E)-9-(3,4-dihydroxyphenyl)-1,2,3,5-tetrahydroxy-6-oxonon-8-en-4-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₁₅H₂₀O₁₁S

Average Mass

408.3700 Da

Monoisotopic Mass

408.07263 Da

IUPAC Name

{[(2R,3R,4S,5R,8E)-9-(3,4-dihydroxyphenyl)-1,2,3,5-tetrahydroxy-6-oxonon-8-en-4-yl]oxy}sulfonic acid

Traditional Name

[(2R,3R,4S,5R,8E)-9-(3,4-dihydroxyphenyl)-1,2,3,5-tetrahydroxy-6-oxonon-8-en-4-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

OC[C@@H](O)[C@@H](O)[C@H](OS(O)(=O)=O)[C@@H](O)C(=O)C\C=C\C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C15H20O11S/c16-7-12(20)14(22)15(26-27(23,24)25)13(21)10(18)3-1-2-8-4-5-9(17)11(19)6-8/h1-2,4-6,12-17,19-22H,3,7H2,(H,23,24,25)/b2-1+/t12-,13+,14-,15-/m1/s1

InChI Key

SFEVGQHVEOXHHK-SRNWTRKMSA-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
Cystopteris fragilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Styrene
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Monosaccharide
Monocyclic benzene moiety
Acyloin
Organic sulfuric acid or derivatives
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	-2.9	ChemAxon
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	202.05 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	90.82 m³·mol⁻¹	ChemAxon
Polarizability	37.11 Å³	ChemAxon
Number of Rings	1	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

163187035

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3r,4s,5r,8e)-9-(3,4-dihydroxyphenyl)-1,2,3,5-tetrahydroxy-6-oxonon-8-en-4-yl]oxysulfonic acid (NP0311451)

MOL for NP0311451 ([(2r,3r,4s,5r,8e)-9-(3,4-dihydroxyphenyl)-1,2,3,5-tetrahydroxy-6-oxonon-8-en-4-yl]oxysulfonic acid)

3D MOL for NP0311451 ([(2r,3r,4s,5r,8e)-9-(3,4-dihydroxyphenyl)-1,2,3,5-tetrahydroxy-6-oxonon-8-en-4-yl]oxysulfonic acid)

3D SDF for NP0311451 ([(2r,3r,4s,5r,8e)-9-(3,4-dihydroxyphenyl)-1,2,3,5-tetrahydroxy-6-oxonon-8-en-4-yl]oxysulfonic acid)

3D-SDF for NP0311451 ([(2r,3r,4s,5r,8e)-9-(3,4-dihydroxyphenyl)-1,2,3,5-tetrahydroxy-6-oxonon-8-en-4-yl]oxysulfonic acid)

PDB for NP0311451 ([(2r,3r,4s,5r,8e)-9-(3,4-dihydroxyphenyl)-1,2,3,5-tetrahydroxy-6-oxonon-8-en-4-yl]oxysulfonic acid)

3D PDB for NP0311451 ([(2r,3r,4s,5r,8e)-9-(3,4-dihydroxyphenyl)-1,2,3,5-tetrahydroxy-6-oxonon-8-en-4-yl]oxysulfonic acid)

SMILES for NP0311451 ([(2r,3r,4s,5r,8e)-9-(3,4-dihydroxyphenyl)-1,2,3,5-tetrahydroxy-6-oxonon-8-en-4-yl]oxysulfonic acid)

INCHI for NP0311451 ([(2r,3r,4s,5r,8e)-9-(3,4-dihydroxyphenyl)-1,2,3,5-tetrahydroxy-6-oxonon-8-en-4-yl]oxysulfonic acid)

Structure for NP0311451 ([(2r,3r,4s,5r,8e)-9-(3,4-dihydroxyphenyl)-1,2,3,5-tetrahydroxy-6-oxonon-8-en-4-yl]oxysulfonic acid)

3D Structure for NP0311451 ([(2r,3r,4s,5r,8e)-9-(3,4-dihydroxyphenyl)-1,2,3,5-tetrahydroxy-6-oxonon-8-en-4-yl]oxysulfonic acid)