NP-MRD: Showing NP-Card for {2,6-dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-7H-chromen-2-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium (NP0120364)

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Record Information

Version

1.0

Created at

2022-05-12 07:32:28 UTC

Updated at

2022-05-12 07:32:28 UTC

NP-MRD ID

NP0120364

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{2,6-dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-7H-chromen-2-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium

Description

{2,6-Dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-7H-chromen-2-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. {2,6-Dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-7H-chromen-2-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652303102017012D          

 48 52  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    2.8579    0.0000    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    4.2868    2.4750    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
    5.0013    2.0625    0.0000 C   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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  1  1  0  0  0  0
 12  2  2  0  0  0  0
 13  3  2  0  0  0  0
 13 10  1  0  0  0  0
 14  4  2  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24  8  1  0  0  0  0
 24 15  2  0  0  0  0
 25 11  2  0  0  0  0
 25 12  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28  6  1  0  0  0  0
 29  7  1  0  0  0  0
 30  9  2  0  0  0  0
 31 11  1  0  0  0  0
 32 12  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 42 13  1  0  0  0  0
 42 24  1  0  0  0  0
 43 14  1  0  0  0  0
 43 26  1  0  0  0  0
 44 15  1  0  0  0  0
 44 27  1  0  0  0  0
 45 16  1  0  0  0  0
 45 26  1  0  0  0  0
 46 17  1  0  0  0  0
 46 27  1  0  0  0  0
 47 25  1  0  0  0  0
 48 39  1  0  0  0  0
 48 40  1  0  0  0  0
 48 41  2  0  0  0  0
 48 47  1  0  0  0  0
M  CHG  1  48   1
M  END

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
   -2.9652    4.4647   -3.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283    3.5213   -2.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650    3.4297   -2.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    2.4248   -2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134    2.2385   -2.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    1.3063   -1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    1.2745   -1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621    1.7413   -2.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521    1.8258   -2.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5531    2.2925   -3.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578    1.4603   -1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1568    1.5119   -1.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0195    2.9020   -1.2518 S   0  0  1  0  0  5  0  0  0  0  0  0
    8.0536    3.9256   -2.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1798    3.6109    0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5611    2.5426   -0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569    1.0002   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420    0.6170    0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600    0.9142   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    0.3996   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207   -0.5828    0.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144   -1.5652    0.7257 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5782   -1.5107    2.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -2.1940    2.7016 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4095   -2.6162    4.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210   -3.2931    4.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -3.3187    1.8692 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6340   -4.3447    2.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550   -3.9575    0.9734 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4515   -4.9791    1.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867   -2.9673    0.3685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0578   -3.0741    1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985    0.5337   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109    1.5178   -1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077    1.6321   -1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    0.7122   -0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372    0.6849   -0.4229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3687   -0.4129   -1.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4693   -0.7908   -0.2993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3975   -1.5297   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7439   -2.6315   -1.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2973    0.3146    0.2812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2263   -0.3077    1.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4797    1.2389    1.1736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6078    2.5263    0.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589    0.7286    1.0869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1871    1.6018    1.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456    2.6517   -2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352    4.1066   -3.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    2.0352   -3.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629    2.5642   -4.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2319    3.7119   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0058    3.3504   -0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9431    0.6842    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    0.5949    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385   -1.6683    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -1.4304    2.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876   -3.2597    4.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -1.7033    4.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -4.1456    5.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -3.0282    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -5.0223    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -4.4128    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514   -5.8634    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444   -3.0891   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -3.7398    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029   -0.1596   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147    1.5715   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1805   -1.5486    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2952   -1.7751   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6365   -0.8145   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1882   -3.0112   -1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8072    0.8506   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0550    0.2265    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8174    1.2333    2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9227    2.5012   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9978   -0.2723    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9949    1.2755    2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162    2.7677   -2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 40  1  0
 40 39  1  0
 39 38  1  0
 38 37  1  0
 37 36  1  0
 36 35  1  0
 35 48  2  0
 48  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 33  1  0
 33 34  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 13 12  1  6
 13 15  1  0
 13 16  1  0
 13 14  2  0
 11 17  1  0
 17 18  1  0
 17 19  2  0
 37 46  1  0
 46 47  1  0
 46 44  1  0
 44 45  1  0
 44 42  1  0
 42 43  1  0
 42 39  1  0
 34 35  1  0
 19  7  1  0
 34  4  1  0
 31 22  1  0
 41 72  1  0
 40 70  1  0
 40 71  1  0
 39 69  1  1
 37 68  1  6
 48 79  1  0
  3 49  1  0
 22 56  1  1
 24 57  1  1
 25 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  6
 28 62  1  0
 29 63  1  6
 30 64  1  0
 31 65  1  6
 32 66  1  0
 33 67  1  0
  8 50  1  0
 10 51  1  0
 15 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 46 77  1  1
 47 78  1  0
 44 75  1  1
 45 76  1  0
 42 73  1  6
 43 74  1  0
M  CHG  1  13   1
M  END


  Mrv1652303102017012D          

 48 52  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    2.8579    0.0000    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    4.2868    2.4750    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
    5.0013    2.0625    0.0000 C   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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  1  1  0  0  0  0
 12  2  2  0  0  0  0
 13  3  2  0  0  0  0
 13 10  1  0  0  0  0
 14  4  2  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24  8  1  0  0  0  0
 24 15  2  0  0  0  0
 25 11  2  0  0  0  0
 25 12  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28  6  1  0  0  0  0
 29  7  1  0  0  0  0
 30  9  2  0  0  0  0
 31 11  1  0  0  0  0
 32 12  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 42 13  1  0  0  0  0
 42 24  1  0  0  0  0
 43 14  1  0  0  0  0
 43 26  1  0  0  0  0
 44 15  1  0  0  0  0
 44 27  1  0  0  0  0
 45 16  1  0  0  0  0
 45 26  1  0  0  0  0
 46 17  1  0  0  0  0
 46 27  1  0  0  0  0
 47 25  1  0  0  0  0
 48 39  1  0  0  0  0
 48 40  1  0  0  0  0
 48 41  2  0  0  0  0
 48 47  1  0  0  0  0
M  CHG  1  48   1
M  END
> <DATABASE_ID>
NP0120364

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=CC(=O)C=C3OC(=C(OC4OC(CO)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O[S+](O)(O)=O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O20S/c28-6-16-18(33)20(35)22(37)26(45-16)43-14-4-9(30)3-13-10(14)5-15(44-27-23(38)21(36)19(34)17(7-29)46-27)24(42-13)8-1-11(31)25(12(32)2-8)47-48(39,40)41/h1-5,16-23,26-29,33-38H,6-7H2,(H3-,31,32,39,40,41)/p+1

> <INCHI_KEY>
DRABZUZWNLTDHV-UHFFFAOYSA-O

> <FORMULA>
C27H31O20S

> <MOLECULAR_WEIGHT>
707.58

> <EXACT_MASS>
707.112390992

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
64.49789986063188

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2,6-dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-7H-chromen-2-yl]phenoxy}dihydroxyoxo-lambda6-sulfanylium

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-4.205228188542613

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.279010605851689

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6989698393581305

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468717121085

> <JCHEM_POLAR_SURFACE_AREA>
332.2800000000001

> <JCHEM_REFRACTIVITY>
156.78910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-2-yl]phenoxydihydroxyoxo-lambda6-sulfanylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.671  -3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.107  -5.954   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.567  -3.286   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   48  S   UNK     0      13.337  -4.620   0.000  0.00  0.00           S+1
CONECT    1    8   11                                                       
CONECT    2    8   12                                                       
CONECT    3    9   13                                                       
CONECT    4    9   14                                                       
CONECT    5   10   15                                                       
CONECT    6   16   28                                                       
CONECT    7   17   29                                                       
CONECT    8    1    2   24                                                  
CONECT    9    3    4   30                                                  
CONECT   10    5   13   14                                                  
CONECT   11    1   25   31                                                  
CONECT   12    2   25   32                                                  
CONECT   13    3   10   42                                                  
CONECT   14    4   10   43                                                  
CONECT   15    5   24   44                                                  
CONECT   16    6   18   45                                                  
CONECT   17    7   19   46                                                  
CONECT   18   16   20   33                                                  
CONECT   19   17   21   34                                                  
CONECT   20   18   22   35                                                  
CONECT   21   19   23   36                                                  
CONECT   22   20   26   37                                                  
CONECT   23   21   27   38                                                  
CONECT   24    8   15   42                                                  
CONECT   25   11   12   47                                                  
CONECT   26   22   43   45                                                  
CONECT   27   23   44   46                                                  
CONECT   28    6                                                            
CONECT   29    7                                                            
CONECT   30    9                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   48                                                            
CONECT   40   48                                                            
CONECT   41   48                                                            
CONECT   42   13   24                                                       
CONECT   43   14   26                                                       
CONECT   44   15   27                                                       
CONECT   45   16   26                                                       
CONECT   46   17   27                                                       
CONECT   47   25   48                                                       
CONECT   48   39   40   41   47                                             
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
{2,6-dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-7H-chromen-2-yl]phenoxy}dihydroxyoxo-λ⁶-sulphanylium	Generator
{[6-({2-[3,5-dihydroxy-4-(sulphooxy)phenyl]-7-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl}oxidanium	HMDB

Chemical Formula

C₂₇H₃₁O₂₀S

Average Mass

707.5800 Da

Monoisotopic Mass

707.11239 Da

IUPAC Name

{2,6-dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-7H-chromen-2-yl]phenoxy}dihydroxyoxo-lambda6-sulfanylium

Traditional Name

2,6-dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-2-yl]phenoxydihydroxyoxo-lambda6-sulfanylium

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC(=O)C=C3OC(=C(OC4OC(CO)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O[S+](O)(O)=O)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H30O20S/c28-6-16-18(33)20(35)22(37)26(45-16)43-14-4-9(30)3-13-10(14)5-15(44-27-23(38)21(36)19(34)17(7-29)46-27)24(42-13)8-1-11(31)25(12(32)2-8)47-48(39,40)41/h1-5,16-23,26-29,33-38H,6-7H2,(H3-,31,32,39,40,41)/p+1

InChI Key

DRABZUZWNLTDHV-UHFFFAOYSA-O

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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
Hydroxyflavonoid
Monohydroxyflavonoid
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Oxane
Monosaccharide
Benzenoid
Heteroaromatic compound
Vinylogous ester
Cyclic ketone
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Primary alcohol
Organic cation
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	-0.36	ALOGPS
logP	-4.2	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	1.7	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	332.28 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	156.79 m³·mol⁻¹	ChemAxon
Polarizability	64.5 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0130557

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for {2,6-dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-7H-chromen-2-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium (NP0120364)

MOL for NP0120364 ({2,6-dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-7H-chromen-2-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

3D MOL for NP0120364 ({2,6-dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-7H-chromen-2-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

3D SDF for NP0120364 ({2,6-dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-7H-chromen-2-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

3D-SDF for NP0120364 ({2,6-dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-7H-chromen-2-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

PDB for NP0120364 ({2,6-dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-7H-chromen-2-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

3D PDB for NP0120364 ({2,6-dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-7H-chromen-2-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

SMILES for NP0120364 ({2,6-dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-7H-chromen-2-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

INCHI for NP0120364 ({2,6-dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-7H-chromen-2-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

Structure for NP0120364 ({2,6-dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-7H-chromen-2-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

3D Structure for NP0120364 ({2,6-dihydroxy-4-[7-oxo-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-7H-chromen-2-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)