NP-MRD: Showing NP-Card for [25-(6-{6-[4,5-dihydroxy-6-(1,6,7,12-tetrahydroxyhexadeca-3,8,10,15-tetraen-1-yl)oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trien-1-yl]oxysulfonic acid (NP0200699)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 19:35:34 UTC

Updated at

2022-09-04 19:35:34 UTC

NP-MRD ID

NP0200699

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[25-(6-{6-[4,5-dihydroxy-6-(1,6,7,12-tetrahydroxyhexadeca-3,8,10,15-tetraen-1-yl)oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trien-1-yl]oxysulfonic acid

Description

{[25-(6-{6-[4,5-Dihydroxy-6-(1,6,7,12-tetrahydroxyhexadeca-3,8,10,15-tetraen-1-yl)oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trien-1-yl]oxy}sulfonic acid belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. [25-(6-{6-[4,5-dihydroxy-6-(1,6,7,12-tetrahydroxyhexadeca-3,8,10,15-tetraen-1-yl)oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trien-1-yl]oxysulfonic acid is found in Mastigias papua. {[25-(6-{6-[4,5-Dihydroxy-6-(1,6,7,12-tetrahydroxyhexadeca-3,8,10,15-tetraen-1-yl)oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trien-1-yl]oxy}sulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171520192D          

 86 87  0  0  0  0            999 V2000
   -9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5762   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2907   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0052   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7197   -7.8375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4341   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3072   -8.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1322   -7.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    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
   -0.7145   -2.8875    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   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
    0.0000   -0.0000    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
   -0.7145    1.2375    0.0000 O   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
    0.7145    2.0625    0.0000 O   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 O   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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    4.2868    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   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
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  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
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 58 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 69 68  1  4  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 74 75  1  0  0  0  0
 76 74  1  4  0  0  0
 76 77  2  0  0  0  0
 78 77  1  4  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 80 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  2  0  0  0  0
 34 86  1  0  0  0  0
M  END

     RDKit          3D

188189  0  0  0  0  0  0  0  0999 V2000
  -21.4584   -1.3644   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8859   -0.1577   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6892    0.5391   -1.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2869    0.8243   -2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4746    1.7321   -1.2977 C   0  0  2  0  0  0  0  0  0  0  0  0
  -17.2429    2.0525   -1.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2706    1.3279    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2706    0.5158    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1234    0.1490    1.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2068   -0.6187    2.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1068   -1.3044    1.6339 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.2663   -1.5424    0.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8070   -2.6289    2.3336 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.7849   -3.5743    2.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4445   -3.1295    1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3960   -2.0774    2.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5994   -1.6397    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5931   -0.5870    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8530    0.6128    0.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5879    0.1806   -0.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9143    1.7568    0.9362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5966    1.3071    0.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7277    2.3512    1.2744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3222    1.8423    1.1439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3275    0.7319    2.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2537    2.7512    1.6601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5191    3.4085    2.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    3.4952    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6383    4.7854    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937    2.7037   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3889    2.5346    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814    1.7524   -0.4427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7946    2.4706   -1.5121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    0.3545   -0.7712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4077    0.0321   -1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069   -1.4889   -2.0904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6698   -1.8746   -1.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541   -2.2173   -1.8150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5361   -2.1671   -2.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   -1.6308   -0.6388 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7248   -2.3671   -0.6005 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3906   -2.5109   -1.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325   -1.7052    0.3811 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0527   -1.4127    1.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -0.6069   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177   -0.5138   -0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998    0.7293   -1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196   -1.5922   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427   -2.1175   -1.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0852   -3.1791   -2.0074 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6162   -4.0664   -0.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4778   -2.9307   -1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8149   -2.1627   -0.4492 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6284   -0.7728   -0.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4077   -2.1788   -0.2928 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8729   -2.0453   -1.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7886   -3.4330    0.3554 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2809   -3.4862    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1798   -3.9162    0.1680 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0137   -5.3161    0.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2708   -3.4361    1.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2645   -4.5340    0.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1191   -2.3019    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6484   -0.9782    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0669    0.1030    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0578    0.1287    2.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3243    0.8582    1.7999 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0987    0.7629    3.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2646    2.2477    1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3475    2.6914    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5045    1.7895   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6665    1.9403   -1.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0027    1.8178   -1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3610    2.8951   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7945    2.6309    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1110    3.6687    1.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6719    3.5065    1.6085 S   0  0  0  0  0  6  0  0  0  0  0  0
   22.5944    4.5395    1.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2047    2.1139    1.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6629    3.7059    3.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -0.2785   -0.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1065    3.6346    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9489    3.5105   -0.5714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2571    3.0397   -1.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1880    2.7606   -0.2064 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1254    3.6596    0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6005   -1.8712    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7663   -1.8051   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6051    0.2465    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2193    1.5495   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2299   -0.0441   -2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2949    1.1604   -3.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7551   -0.1884   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0166    2.7329   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4229    2.4205   -2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9179    1.6995    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6044    0.1743   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8780    0.5663    2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2600   -0.7877    3.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1865   -0.6507    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5540   -2.1282   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8326   -2.3847    3.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4338   -3.5782    2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3883   -3.5107    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1289   -3.9807    2.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3160   -1.6817    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6129   -1.9796    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7264   -0.2679    2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5509   -0.9185    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8859    0.9683    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2360   -0.7445   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1577    2.1989    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9247    2.4001    2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0993    1.3704    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7449    1.0936    2.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3829    2.0083    2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4745    2.8903    3.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238    5.2319   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2229    5.4080    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573    1.7623   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593    3.2504   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008    3.5961    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459    2.1079    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497    1.7638    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355    1.9211   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992   -0.1655    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644    0.4882   -2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425    0.2678   -2.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -1.7028   -3.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3062   -2.5865   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651   -3.2772   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564   -2.9256   -3.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652   -1.7476    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -3.3915   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227   -3.4244   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -2.5565    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379   -0.4747    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    0.3323   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051    0.4967   -2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9365    1.2046   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    1.4415   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434   -2.5003   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920   -1.2696    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   -2.4081   -2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572   -1.2428   -2.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391   -3.8362   -2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951   -4.8960   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9441   -2.4026   -2.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0189   -3.9320   -1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4165   -2.3940    0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0388   -0.6971   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5739   -1.2662    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0366   -1.1435   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942   -4.2295   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2058   -2.4788    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2537   -3.8911    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8920   -4.1836    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4454   -4.0872   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3175   -5.7289    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0295   -3.5048    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5025   -4.4539   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6936   -2.6066   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0063   -2.3024    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9004   -0.7708   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6114    1.0678    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5490    0.6560    2.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3305   -0.8457    2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9550    0.2392    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5242    0.5289    3.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1460    3.0464    2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2946    3.7641   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3625    0.7030   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5826    1.9757   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5569    2.9679   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5622    1.2602   -2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1283    0.8176   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7501    1.7219   -2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7397    2.9936    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3623    3.9094   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7264    1.6868    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4648    2.5242   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5910    3.8268    3.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8287    4.1370    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3039    4.3424    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2414    4.5853   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6435    3.7003   -2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6974    2.2719   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6167    3.2659    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
 58 57  1  0
 57 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 67 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 80  1  0
 77 78  2  0
 77 79  2  0
 57 55  1  0
 55 56  1  0
 55 53  1  0
 53 54  1  0
 53 52  1  0
 52 50  1  0
 50 51  1  0
 50 49  1  0
 49 48  1  0
 48 46  1  0
 46 47  1  0
 46 45  2  0
 45 43  1  0
 43 44  1  0
 43 41  1  0
 41 42  1  0
 41 40  1  0
 40 81  1  0
 81 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 34 32  1  0
 32 33  1  0
 32 31  1  0
 31 30  1  0
 30 28  1  0
 28 29  2  3
 28 26  1  0
 26 27  1  0
 26 24  1  0
 24 25  1  0
 24 23  1  0
 23 82  1  0
 82 83  1  0
 83 84  1  0
 83 85  1  0
 85 86  1  0
 85 21  1  0
 21 22  1  0
 21 19  1  0
 19 20  1  0
 19 18  1  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 13  1  0
 13 14  1  0
 13 11  1  0
 11 12  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  7  5  1  0
  5  6  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
 38 40  1  0
 22 23  1  0
 58155  1  0
 58156  1  0
 58157  1  0
 57154  1  6
 59158  1  6
 60159  1  0
 61160  1  1
 62161  1  0
 63162  1  0
 63163  1  0
 64164  1  0
 65165  1  0
 66166  1  0
 66167  1  0
 67168  1  6
 68169  1  0
 69170  1  0
 70171  1  0
 71172  1  0
 71173  1  0
 72174  1  0
 72175  1  0
 73176  1  0
 73177  1  0
 74178  1  0
 74179  1  0
 75180  1  0
 75181  1  0
 80182  1  0
 55152  1  1
 56153  1  0
 53150  1  1
 54151  1  0
 52148  1  0
 52149  1  0
 50146  1  6
 51147  1  0
 49144  1  0
 49145  1  0
 48142  1  0
 48143  1  0
 47139  1  0
 47140  1  0
 47141  1  0
 45138  1  0
 43136  1  1
 44137  1  0
 41134  1  1
 42135  1  0
 40133  1  1
 34126  1  1
 35127  1  0
 35128  1  0
 36129  1  6
 37130  1  0
 38131  1  1
 39132  1  0
 32124  1  1
 33125  1  0
 31122  1  0
 31123  1  0
 30120  1  0
 30121  1  0
 29118  1  0
 29119  1  0
 26116  1  1
 27117  1  0
 24114  1  6
 25115  1  0
 23113  1  1
 82183  1  0
 82184  1  0
 83185  1  6
 84186  1  0
 85187  1  6
 86188  1  0
 21112  1  1
 19110  1  6
 20111  1  0
 18108  1  0
 18109  1  0
 17107  1  0
 16106  1  0
 15104  1  0
 15105  1  0
 13102  1  1
 14103  1  0
 11100  1  6
 12101  1  0
 10 99  1  0
  9 98  1  0
  8 97  1  0
  7 96  1  0
  5 94  1  1
  6 95  1  0
  4 92  1  0
  4 93  1  0
  3 90  1  0
  3 91  1  0
  2 89  1  0
  1 87  1  0
  1 88  1  0
M  END


  Mrv1533004171520192D          

 86 87  0  0  0  0            999 V2000
   -9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5762   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2907   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0052   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7197   -7.8375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4341   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3072   -8.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1322   -7.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    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
   -0.7145   -2.8875    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   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
    0.0000   -0.0000    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
   -0.7145    1.2375    0.0000 O   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
    0.7145    2.0625    0.0000 O   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 O   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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    4.2868    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   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
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  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
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 58 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 69 68  1  4  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 74 75  1  0  0  0  0
 76 74  1  4  0  0  0
 76 77  2  0  0  0  0
 78 77  1  4  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 80 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  2  0  0  0  0
 34 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200699

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(O)C(O)CC=CCC(O)C=CCCCCCOS(O)(=O)=O)C(O)C(O)CC(O)CCC(C)=CC(O)C(O)C1OC(CC(O)C1O)C(O)CCC(=C)C(O)C(O)C1CC(O)C(O)C(O1)C(O)CC=CCC(O)C(O)C=CC=CC(O)CCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C60H102O25S/c1-5-6-18-38(61)20-11-13-22-41(64)42(65)23-15-16-25-45(68)59-55(76)49(72)34-51(85-59)58(79)52(73)36(3)27-29-43(66)50-33-48(71)57(78)60(84-50)56(77)46(69)31-35(2)26-28-40(63)32-47(70)54(75)37(4)53(74)44(67)24-14-12-21-39(62)19-10-8-7-9-17-30-83-86(80,81)82/h5,10-16,19-20,22,31,37-79H,1,3,6-9,17-18,21,23-30,32-34H2,2,4H3,(H,80,81,82)

> <INCHI_KEY>
OGDUJMTVPRACNQ-UHFFFAOYSA-N

> <FORMULA>
C60H102O25S

> <MOLECULAR_WEIGHT>
1255.51

> <EXACT_MASS>
1254.643089958

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
188

> <JCHEM_AVERAGE_POLARIZABILITY>
135.70584332149957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[25-(6-{6-[4,5-dihydroxy-6-(1,6,7,12-tetrahydroxyhexadeca-3,8,10,15-tetraen-1-yl)oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trien-1-yl]oxy}sulfonic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-3.8842848551347173

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.443703670586832

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.505622605618023

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3162826067985938

> <JCHEM_POLAR_SURFACE_AREA>
466.4300000000001

> <JCHEM_REFRACTIVITY>
322.1777999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[25-(6-{6-[4,5-dihydroxy-6-(1,6,7,12-tetrahydroxyhexadeca-3,8,10,15-tetraen-1-yl)oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trien-1-yl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0     -17.338 -16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.338 -14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.672 -13.860   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -18.672 -12.320   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -20.005 -14.630   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -20.005 -16.170   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0     -21.339 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -22.673 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -26.674 -12.320   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -29.341 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -30.675 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -32.008 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -33.342 -14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -34.676 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -36.009 -14.630   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -37.343 -13.860   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0     -38.677 -14.630   0.000  0.00  0.00           S+0
HETATM   22  O   UNK     0     -40.010 -15.400   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -37.907 -15.964   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -39.447 -13.296   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      12.003  11.550   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25    2   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   86                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   40   47                                                  
CONECT   47   46                                                            
CONECT   48   42   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   65                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64   58                                                       
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84                                                            
CONECT   86   34                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  174    0
END

View in JSmol

Synonyms

Value	Source
{[25-(6-{6-[4,5-dihydroxy-6-(1,6,7,12-tetrahydroxyhexadeca-3,8,10,15-tetraen-1-yl)oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trien-1-yl]oxy}sulfonate	Generator
{[25-(6-{6-[4,5-dihydroxy-6-(1,6,7,12-tetrahydroxyhexadeca-3,8,10,15-tetraen-1-yl)oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trien-1-yl]oxy}sulphonate	Generator
{[25-(6-{6-[4,5-dihydroxy-6-(1,6,7,12-tetrahydroxyhexadeca-3,8,10,15-tetraen-1-yl)oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trien-1-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₆₀H₁₀₂O₂₅S

Average Mass

1255.5100 Da

Monoisotopic Mass

1254.64309 Da

IUPAC Name

{[25-(6-{6-[4,5-dihydroxy-6-(1,6,7,12-tetrahydroxyhexadeca-3,8,10,15-tetraen-1-yl)oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trien-1-yl]oxy}sulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C(O)C(O)CC=CCC(O)C=CCCCCCOS(O)(=O)=O)C(O)C(O)CC(O)CCC(C)=CC(O)C(O)C1OC(CC(O)C1O)C(O)CCC(=C)C(O)C(O)C1CC(O)C(O)C(O1)C(O)CC=CCC(O)C(O)C=CC=CC(O)CCC=C

InChI Identifier

InChI=1S/C60H102O25S/c1-5-6-18-38(61)20-11-13-22-41(64)42(65)23-15-16-25-45(68)59-55(76)49(72)34-51(85-59)58(79)52(73)36(3)27-29-43(66)50-33-48(71)57(78)60(84-50)56(77)46(69)31-35(2)26-28-40(63)32-47(70)54(75)37(4)53(74)44(67)24-14-12-21-39(62)19-10-8-7-9-17-30-83-86(80,81)82/h5,10-16,19-20,22,31,37-79H,1,3,6-9,17-18,21,23-30,32-34H2,2,4H3,(H,80,81,82)

InChI Key

OGDUJMTVPRACNQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mastigias papua	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Oxane
Sulfuric acid monoester
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Organic sulfuric acid or derivatives
Secondary alcohol
Polyol
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.22	ALOGPS
logP	-3.9	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	466.43 Å²	ChemAxon
Rotatable Bond Count	43	ChemAxon
Refractivity	322.18 m³·mol⁻¹	ChemAxon
Polarizability	135.71 Å³	ChemAxon
Number of Rings	2	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

73116134

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [25-(6-{6-[4,5-dihydroxy-6-(1,6,7,12-tetrahydroxyhexadeca-3,8,10,15-tetraen-1-yl)oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trien-1-yl]oxysulfonic acid (NP0200699)

MOL for NP0200699 ([25-(6-{6-[4,5-dihydroxy-6-(1,6,7,12-tetrahydroxyhexadeca-3,8,10,15-tetraen-1-yl)oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trien-1-yl]oxysulfonic acid)

3D MOL for NP0200699 ([25-(6-{6-[4,5-dihydroxy-6-(1,6,7,12-tetrahydroxyhexadeca-3,8,10,15-tetraen-1-yl)oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trien-1-yl]oxysulfonic acid)

3D SDF for NP0200699 ([25-(6-{6-[4,5-dihydroxy-6-(1,6,7,12-tetrahydroxyhexadeca-3,8,10,15-tetraen-1-yl)oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trien-1-yl]oxysulfonic acid)

3D-SDF for NP0200699 ([25-(6-{6-[4,5-dihydroxy-6-(1,6,7,12-tetrahydroxyhexadeca-3,8,10,15-tetraen-1-yl)oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trien-1-yl]oxysulfonic acid)

PDB for NP0200699 ([25-(6-{6-[4,5-dihydroxy-6-(1,6,7,12-tetrahydroxyhexadeca-3,8,10,15-tetraen-1-yl)oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trien-1-yl]oxysulfonic acid)

3D PDB for NP0200699 ([25-(6-{6-[4,5-dihydroxy-6-(1,6,7,12-tetrahydroxyhexadeca-3,8,10,15-tetraen-1-yl)oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trien-1-yl]oxysulfonic acid)

SMILES for NP0200699 ([25-(6-{6-[4,5-dihydroxy-6-(1,6,7,12-tetrahydroxyhexadeca-3,8,10,15-tetraen-1-yl)oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trien-1-yl]oxysulfonic acid)

INCHI for NP0200699 ([25-(6-{6-[4,5-dihydroxy-6-(1,6,7,12-tetrahydroxyhexadeca-3,8,10,15-tetraen-1-yl)oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trien-1-yl]oxysulfonic acid)

Structure for NP0200699 ([25-(6-{6-[4,5-dihydroxy-6-(1,6,7,12-tetrahydroxyhexadeca-3,8,10,15-tetraen-1-yl)oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trien-1-yl]oxysulfonic acid)

3D Structure for NP0200699 ([25-(6-{6-[4,5-dihydroxy-6-(1,6,7,12-tetrahydroxyhexadeca-3,8,10,15-tetraen-1-yl)oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4-dihydroxyoxan-2-yl)-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trien-1-yl]oxysulfonic acid)