NP-MRD: Showing NP-Card for [(1e)-2-(4-{[3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxy}-3-hydroxyphenyl)ethenyl]oxysulfonic acid; bis(dimethylguanidine) (NP0231323)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 12:07:45 UTC

Updated at

2022-09-06 12:07:45 UTC

NP-MRD ID

NP0231323

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1e)-2-(4-{[3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxy}-3-hydroxyphenyl)ethenyl]oxysulfonic acid; bis(dimethylguanidine)

Description

Bis(N,N-dimethylguanidine); {[(E)-2-[3-(3,4-dihydroxyphenyl)-2-{2-hydroxy-4-[(E)-2-(sulfooxy)ethenyl]phenoxy}-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]oxy}sulfonic acid belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety. Based on a literature review very few articles have been published on bis(N,N-dimethylguanidine); {[(E)-2-[3-(3,4-dihydroxyphenyl)-2-{2-hydroxy-4-[(E)-2-(sulfooxy)ethenyl]phenoxy}-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]oxy}sulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062214072D          

 52 53  0  0  0  0            999 V2000
   -0.2063    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722   -3.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -3.4362    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703   -4.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453   -2.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -3.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -5.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -6.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -7.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -7.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -8.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -8.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -8.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -8.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -8.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -8.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -9.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580  -10.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580  -10.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725  -11.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725  -12.0987    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725  -12.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475  -12.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975  -12.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291  -10.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -9.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001  -10.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -9.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288  -10.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288  -10.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433  -11.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578  -10.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722  -11.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578  -10.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722   -9.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -9.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -7.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -7.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -6.3237    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  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
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  2  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 42 49  1  0  0  0  0
 23 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 20 52  1  0  0  0  0
M  END

     RDKit          3D

 90 91  0  0  0  0  0  0  0  0999 V2000
    8.5011    3.0732   -0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5053    1.9629   -0.1546 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.4250    2.2055    1.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4614    2.0102   -1.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7601    0.4456    0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3526    0.4088    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6611   -0.4584   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177   -0.5706   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876   -1.5315   -1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -1.6885   -1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817   -0.9004   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380   -1.1351   -0.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -0.5984    0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9770   -0.0135   -0.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841    0.6261   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014    1.6949   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150    2.2689   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181    1.8366    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4753    2.4273    1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1415    3.4271    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2463    3.9324    1.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6457    5.5733    1.4322 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.9855    6.3649    2.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1124    6.0407    0.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3174    5.6944    1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613    0.7790    1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    0.1603    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198   -0.9064    1.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -1.5883    0.9055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1527   -2.8427    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -3.9721    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   -5.1667   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -5.2732   -1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770   -6.4746   -1.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530   -4.1490   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495   -4.2555   -2.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -2.9634   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    0.0360    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655    0.8687    1.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088    0.1930    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    0.5377    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    0.6077    1.2154 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    0.3437    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048    0.4617   -1.1337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -0.0693    0.1003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    0.8338    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978   -1.4584   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531    1.7088    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578    1.5048    0.6630 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915    0.3403    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039   -0.6066   -0.1690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914    0.0595   -0.1180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -1.3442   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678    1.1116   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4350    2.0069   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8384    1.0812    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2139   -1.1156   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2322   -2.1578   -1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862   -2.4474   -1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103    0.2173    0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011    2.0199   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881    3.0979   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8118    2.0235    2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8811    3.8881   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7738    4.9074    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485    0.4310    2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -1.7882    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -3.9796    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672   -6.0487   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -6.6118   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674   -3.4642   -2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605   -2.1178   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    1.5479    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.9683    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    1.3218   -1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384   -0.2523   -1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    0.6733    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915    0.5175   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1362    1.8718    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169   -1.7188    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -1.5758   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293   -2.0945    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102   -0.2643   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884   -1.6288   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586   -1.4515   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796   -1.8720   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028   -1.8846    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725    1.0573   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999    2.0825   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767    1.1871    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
 46 45  1  0
 45 47  1  0
 45 43  1  0
 43 44  1  0
 43 42  2  0
 53 52  1  0
 52 54  1  0
 52 50  1  0
 50 51  1  0
 50 49  2  0
 34 33  1  0
 33 32  2  0
 32 31  1  0
 31 30  2  0
 30 37  1  0
 37 35  2  0
 35 36  1  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
 27 26  2  0
 26 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 25  1  0
 22 23  2  0
 22 24  2  0
 18 17  2  0
 17 16  1  0
 16 15  2  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 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 40  1  0
 40 38  2  0
 38 39  1  0
 35 33  1  0
 13 29  1  0
 38 11  1  0
 15 27  1  0
 46 77  1  0
 46 78  1  0
 46 79  1  0
 47 80  1  0
 47 81  1  0
 47 82  1  0
 44 75  1  0
 44 76  1  0
 42 41  1  0
 53 85  1  0
 53 86  1  0
 53 87  1  0
 54 88  1  0
 54 89  1  0
 54 90  1  0
 51 83  1  0
 51 84  1  0
 49 48  1  0
 34 70  1  0
 32 69  1  0
 31 68  1  0
 37 72  1  0
 36 71  1  0
 29 67  1  1
 26 66  1  0
 19 63  1  0
 20 64  1  0
 25 65  1  0
 17 62  1  0
 16 61  1  0
 13 60  1  1
 10 59  1  0
  9 58  1  0
  7 57  1  0
  6 56  1  0
  4 55  1  0
 40 74  1  0
 39 73  1  0
M  END


  Mrv1652309062214072D          

 52 53  0  0  0  0            999 V2000
   -0.2063    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722   -3.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -3.4362    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703   -4.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453   -2.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -3.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -5.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -6.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -7.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -7.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -8.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -8.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -8.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -8.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -8.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -8.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -9.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580  -10.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580  -10.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725  -11.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725  -12.0987    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725  -12.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475  -12.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975  -12.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291  -10.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -9.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001  -10.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -9.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288  -10.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288  -10.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433  -11.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578  -10.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722  -11.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578  -10.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722   -9.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -9.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -7.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -7.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -6.3237    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  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
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  2  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 42 49  1  0  0  0  0
 23 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 20 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231323

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)C(N)=N.CN(C)C(N)=N.OC1=CC=C(C=C1O)C1OC2=CC(\C=C\OS(O)(=O)=O)=CC=C2OC1OC1=CC=C(\C=C\OS(O)(=O)=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H20O14S2.2C3H9N3/c25-17-4-3-16(13-18(17)26)23-24(37-20-5-1-14(11-19(20)27)7-9-34-39(28,29)30)38-21-6-2-15(12-22(21)36-23)8-10-35-40(31,32)33;2*1-6(2)3(4)5/h1-13,23-27H,(H,28,29,30)(H,31,32,33);2*1-2H3,(H3,4,5)/b9-7+,10-8+;;

> <INCHI_KEY>
PHJFDJMRHVWKAR-QZKABRJGSA-N

> <FORMULA>
C30H38N6O14S2

> <MOLECULAR_WEIGHT>
770.78

> <EXACT_MASS>
770.188742276

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
55.58454412025032

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(N,N-dimethylguanidine); {[(E)-2-(4-{[3-(3,4-dihydroxyphenyl)-6-[(E)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxy}-3-hydroxyphenyl)ethenyl]oxy}sulfonic acid

> <JCHEM_LOGP>
3.671802742333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.9340733328086435

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.534270447178094

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5621658629053945

> <JCHEM_POLAR_SURFACE_AREA>
215.57999999999996

> <JCHEM_REFRACTIVITY>
135.8423

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-2-(4-{[3-(3,4-dihydroxyphenyl)-6-[(E)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxy}-3-hydroxyphenyl)ethenyl]oxysulfonic acid; bis(dimethylguanidine)

> <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      -0.385   2.001   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.385   0.667   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.925   0.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.385  -0.667   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.385  -2.001   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      -1.925  -0.667   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.865   2.001   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       8.635   0.667   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      10.175   0.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.865  -0.667   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       8.635  -2.001   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       6.325  -0.667   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -5.735  -5.644   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      -4.401  -6.414   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0      -5.171  -7.748   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.631  -5.081   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.067  -7.184   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.067  -8.724   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.734  -9.494   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.734 -11.034   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.400 -11.804   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.400 -13.344   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.734 -14.114   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.734 -15.654   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.400 -16.424   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.934 -15.654   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.267 -16.424   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.601 -15.654   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.935 -16.424   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.935 -17.964   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.268 -18.734   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.268 -20.274   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.602 -21.044   0.000  0.00  0.00           O+0
HETATM   34  S   UNK     0       7.602 -22.584   0.000  0.00  0.00           S+0
HETATM   35  O   UNK     0       7.602 -24.124   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.062 -22.584   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.142 -22.584   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.601 -18.734   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.267 -17.964   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.934 -18.734   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.400 -17.964   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.734 -18.734   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.734 -20.274   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.067 -21.044   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.401 -20.274   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.735 -21.044   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.401 -18.734   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.735 -17.964   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.067 -17.964   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.067 -13.344   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.401 -14.114   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.067 -11.804   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    8                                                            
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   14                                                            
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   52                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   50                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   41                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   39                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
CONECT   38   30   39                                                       
CONECT   39   38   27   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   25   42                                                  
CONECT   42   41   43   49                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   42                                                       
CONECT   50   23   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   20                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  106    0
END

View in JSmol

Synonyms

Value	Source
Bis(N,N-dimethylguanidine); {[(e)-2-[3-(3,4-dihydroxyphenyl)-2-{2-hydroxy-4-[(e)-2-(sulfooxy)ethenyl]phenoxy}-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]oxy}sulfonate	Generator
Bis(N,N-dimethylguanidine); {[(e)-2-[3-(3,4-dihydroxyphenyl)-2-{2-hydroxy-4-[(e)-2-(sulphooxy)ethenyl]phenoxy}-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]oxy}sulphonate	Generator
Bis(N,N-dimethylguanidine); {[(e)-2-[3-(3,4-dihydroxyphenyl)-2-{2-hydroxy-4-[(e)-2-(sulphooxy)ethenyl]phenoxy}-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]oxy}sulphonic acid	Generator

Chemical Formula

C₃₀H₃₈N₆O₁₄S₂

Average Mass

770.7800 Da

Monoisotopic Mass

770.18874 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CN(C)C(N)=N.CN(C)C(N)=N.OC1=CC=C(C=C1O)C1OC2=CC(\C=C\OS(O)(=O)=O)=CC=C2OC1OC1=CC=C(\C=C\OS(O)(=O)=O)C=C1O

InChI Identifier

InChI=1S/C24H20O14S2.2C3H9N3/c25-17-4-3-16(13-18(17)26)23-24(37-20-5-1-14(11-19(20)27)7-9-34-39(28,29)30)38-21-6-2-15(12-22(21)36-23)8-10-35-40(31,32)33;2*1-6(2)3(4)5/h1-13,23-27H,(H,28,29,30)(H,31,32,33);2*1-2H3,(H3,4,5)/b9-7+,10-8+;;

InChI Key

PHJFDJMRHVWKAR-QZKABRJGSA-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 phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxanes

Sub Class

Phenylbenzodioxanes

Direct Parent

Phenylbenzo-1,4-dioxanes

Alternative Parents

Substituents

2-phenylbenzo-1,4-dioxane
Benzo-1,4-dioxane
Phenol ether
Phenoxy compound
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Para-dioxin
Monocyclic benzene moiety
Benzenoid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Organic sulfuric acid or derivatives
Guanidine
Acetal
Carboximidamide
Oxacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Imine
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

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

25032439

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24878736

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-(4-{[3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxy}-3-hydroxyphenyl)ethenyl]oxysulfonic acid; bis(dimethylguanidine) (NP0231323)

MOL for NP0231323 ([(1e)-2-(4-{[3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxy}-3-hydroxyphenyl)ethenyl]oxysulfonic acid; bis(dimethylguanidine))

3D MOL for NP0231323 ([(1e)-2-(4-{[3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxy}-3-hydroxyphenyl)ethenyl]oxysulfonic acid; bis(dimethylguanidine))

3D SDF for NP0231323 ([(1e)-2-(4-{[3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxy}-3-hydroxyphenyl)ethenyl]oxysulfonic acid; bis(dimethylguanidine))

3D-SDF for NP0231323 ([(1e)-2-(4-{[3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxy}-3-hydroxyphenyl)ethenyl]oxysulfonic acid; bis(dimethylguanidine))

PDB for NP0231323 ([(1e)-2-(4-{[3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxy}-3-hydroxyphenyl)ethenyl]oxysulfonic acid; bis(dimethylguanidine))

3D PDB for NP0231323 ([(1e)-2-(4-{[3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxy}-3-hydroxyphenyl)ethenyl]oxysulfonic acid; bis(dimethylguanidine))

SMILES for NP0231323 ([(1e)-2-(4-{[3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxy}-3-hydroxyphenyl)ethenyl]oxysulfonic acid; bis(dimethylguanidine))

INCHI for NP0231323 ([(1e)-2-(4-{[3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxy}-3-hydroxyphenyl)ethenyl]oxysulfonic acid; bis(dimethylguanidine))

Structure for NP0231323 ([(1e)-2-(4-{[3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxy}-3-hydroxyphenyl)ethenyl]oxysulfonic acid; bis(dimethylguanidine))

3D Structure for NP0231323 ([(1e)-2-(4-{[3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxy}-3-hydroxyphenyl)ethenyl]oxysulfonic acid; bis(dimethylguanidine))