NP-MRD: Showing NP-Card for Ipomotaoside B (NP0086463)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 06:45:38 UTC

Updated at

2022-04-29 06:45:39 UTC

NP-MRD ID

NP0086463

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ipomotaoside B

Description

Ipomotaoside B is found in Ipomoea batatas .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208452D          

 97102  0  0  1  0            999 V2000
    3.5724   -0.4125    0.0000 O   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
    2.8579   -1.6500    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   -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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  1  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
    5.0013    2.0625    0.0000 C   0  0  1  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
    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  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
    6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  2  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
    6.4302   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  2  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
   10.0026   -7.4250    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  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
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 21 29  1  6  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 43 42  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 49 61  2  0  0  0  0
 47 62  1  0  0  0  0
 62 63  1  1  0  0  0
 62 64  1  0  0  0  0
 43 64  1  0  0  0  0
 64 65  1  1  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 69 74  1  0  0  0  0
 66 75  2  0  0  0  0
 41 76  1  0  0  0  0
 76 77  1  6  0  0  0
 76 78  1  0  0  0  0
 37 78  1  0  0  0  0
 78 79  1  6  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 80 92  2  0  0  0  0
 35 93  1  0  0  0  0
 93 94  1  1  0  0  0
 93 95  1  0  0  0  0
 31 95  1  0  0  0  0
 32 96  1  6  0  0  0
 32 97  1  0  0  0  0
  2 97  1  0  0  0  0
M  END

     RDKit          3D

214219  0  0  0  0  0  0  0  0999 V2000
   -5.2492    0.1913   -5.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951   -0.1906   -3.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5990   -1.6871   -3.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0272   -2.1805   -3.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0396   -3.6837   -3.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783   -4.0342   -2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0709   -3.3932   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3224   -3.7864    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9060   -3.2076    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9298   -1.7049    1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4777   -1.1708    2.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5037    0.3174    2.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6381    0.8728    2.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3859    1.1231    2.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4675    2.5293    2.5186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7249    3.2388    3.5776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6610    3.3654    4.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447    4.5503    3.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    4.6707    2.0921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6769    3.7037    1.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280    4.0931    1.3104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3944    4.2123    2.3144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6290    5.3379    3.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    4.4121    1.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    3.2748    1.0355 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5293    2.3344    1.9937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252    1.4768    1.6153 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7709    1.7728    2.4532 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6440    2.8344    1.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335    0.5974    2.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442   -0.1276    1.4079 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4837   -1.0880    1.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -1.2204    2.4147 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7014   -1.6080    1.7538 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6806   -1.6733    2.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5219   -2.9565    1.0667 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7110   -3.2908    0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1725   -3.9537    2.1672 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2855   -4.9792    2.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600   -3.3036    3.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9869   -2.4174    3.3112 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6155   -1.9121    4.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700   -2.8786    5.3308 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0796   -2.4530    6.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858   -1.1765    7.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -0.8074    8.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7986    0.5039    8.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686    1.5733    7.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -3.0795    4.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -4.5236    5.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543   -5.2996    3.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829   -5.6932    3.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215   -4.7174    2.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -5.0798    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -4.6048   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363   -3.9361   -1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -2.4292   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939   -1.6817   -1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -2.0300   -2.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586   -0.6994   -0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836   -0.8084    1.1544 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1928    0.0308    1.9125 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8857   -0.2887    1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978    2.7827   -0.0225 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6482    3.2738   -1.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    2.5220   -2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    1.3075   -2.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    3.1934   -3.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    2.3396   -4.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946    3.0840   -5.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    2.3141   -6.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001    1.0090   -7.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825    0.3540   -7.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -0.9491   -8.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847   -1.5723   -9.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678   -2.8905   -9.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -2.7747  -10.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520   -1.8791  -11.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987    3.0453    0.2713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8531    3.4279   -0.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6841    4.3144    0.9780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9041    4.9761    1.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4100    5.9048    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7058    6.1707   -0.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7058    6.5650    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1702    7.4579   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4381    8.1533   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3797    7.9321    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5782    8.6037    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9140    9.5592   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9814    9.7844   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7871    9.1024   -1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9562    2.8409    1.1155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0478    2.5593    0.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7326   -0.2594   -6.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2107    1.2881   -5.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3327   -0.0730   -5.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2006    0.2768   -3.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    0.2318   -3.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1869   -1.8715   -2.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241   -2.2287   -4.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4591   -2.0058   -4.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6163   -1.6398   -2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4180   -4.1686   -4.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0554   -4.1017   -3.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060   -3.8156   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5351   -5.1467   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9864   -2.2928   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1144   -3.7452   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516   -4.8942    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430   -3.4963    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9422   -3.6003    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709   -3.5419    2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9490   -1.2623    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5877   -1.3496    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972   -1.5258    3.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5166   -1.5591    2.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5612    2.7890    2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381    2.6574    3.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4756    4.0984    4.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717    3.8163    5.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0846    2.3990    5.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122    5.6983    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944    5.1113    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    3.2808    2.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    6.2623    2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    5.0012    4.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    5.5470    3.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    3.3408    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    1.6116    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    2.1026    3.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    2.8642    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971    3.8258    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7104    2.5457    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593    0.6040    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5666   -0.3145    2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9193   -0.8601    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3537   -1.3813    3.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701   -2.8578    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3367   -2.5035    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2230   -4.4561    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2508   -4.4585    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -5.6430    3.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1684   -5.5950    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322   -2.9690    2.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5758   -3.8146    5.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -3.2346    7.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1562   -2.3113    7.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328   -0.3076    6.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072   -1.1429    6.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -0.5946    8.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005   -1.5375    9.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    0.8772    9.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288    0.4007    8.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721    1.5828    6.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715    1.4074    7.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    2.5619    8.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -2.8397    3.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396   -2.4579    5.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391   -4.5497    5.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184   -5.0073    5.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -6.2207    3.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138   -4.6974    3.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7404   -6.7053    2.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733   -5.7921    4.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -3.7288    2.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334   -4.8171    2.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -6.2039    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -4.7127    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -5.4525   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -3.9291    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -4.3313   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108   -4.1589   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048   -2.1737   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471   -2.1789   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -1.8553    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -0.1268    3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -0.9866    2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    1.6607   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    3.4212   -4.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876    4.1563   -3.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    2.0581   -3.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265    1.4479   -4.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222    4.0448   -5.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318    3.4042   -6.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684    2.9011   -7.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    2.0388   -5.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.1879   -7.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    0.2997   -6.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905    1.0243   -8.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3836    0.1468   -7.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701   -1.6659   -7.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523   -0.7176   -9.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5402   -0.9076  -10.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559   -1.8151   -8.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401   -3.6367   -9.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352   -3.3063  -10.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267   -2.3831  -10.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -3.8035  -11.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -2.1767  -12.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849   -2.0112  -12.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759   -0.8113  -11.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    2.1123    0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    2.7967   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483    4.5291    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3224    6.3132    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5336    7.6748   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1449    7.1937    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3419    8.4462    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8593   10.0811   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2199   10.5322   -2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0682    9.3161   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339    2.1975    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2807    1.5907    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
 61 60  1  0
 60 58  1  0
 58 59  2  0
 58 57  1  0
 57 56  1  0
 56 55  1  0
 55 54  1  0
 54 53  1  0
 53 52  1  0
 52 51  1  0
 51 50  1  0
 50 49  1  0
 49 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 43 42  1  0
 42 41  1  0
 41 40  1  0
 40 38  1  0
 38 39  1  0
 38 36  1  0
 36 37  1  0
 36 34  1  0
 34 35  1  0
 34 33  1  0
 33 32  1  0
 32 31  1  0
 31 30  1  0
 30 28  1  0
 28 29  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 24  1  0
 24 22  1  0
 22 23  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 16  1  0
 16 17  1  0
 16 15  1  0
 15 14  1  0
 14 12  1  0
 12 13  2  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
 15 93  1  0
 93 94  1  0
 93 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  2  0
 83 85  1  0
 85 86  2  0
 86 87  1  0
 87 88  2  0
 88 89  1  0
 89 90  2  0
 90 91  1  0
 91 92  2  0
 21 79  1  0
 79 80  1  0
 79 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 66 68  1  0
 68 69  1  0
 69 70  1  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 78  1  0
 27 62  1  0
 62 63  1  0
 31 61  1  0
 64 25  1  0
 62 61  1  0
 33 41  1  0
 81 19  1  0
 92 87  1  0
 61176  1  1
 57174  1  0
 57175  1  0
 56172  1  0
 56173  1  0
 55170  1  0
 55171  1  0
 54168  1  0
 54169  1  0
 53166  1  0
 53167  1  0
 52164  1  0
 52165  1  0
 51162  1  0
 51163  1  0
 50160  1  0
 50161  1  0
 49158  1  0
 49159  1  0
 43146  1  1
 44147  1  0
 44148  1  0
 45149  1  0
 45150  1  0
 46151  1  0
 46152  1  0
 47153  1  0
 47154  1  0
 48155  1  0
 48156  1  0
 48157  1  0
 41145  1  6
 38141  1  6
 39142  1  0
 39143  1  0
 39144  1  0
 36139  1  6
 37140  1  0
 34137  1  6
 35138  1  0
 33136  1  1
 31135  1  6
 28131  1  1
 29132  1  0
 29133  1  0
 29134  1  0
 27130  1  6
 25129  1  6
 22125  1  1
 23126  1  0
 23127  1  0
 23128  1  0
 21124  1  6
 19123  1  6
 16119  1  1
 17120  1  0
 17121  1  0
 17122  1  0
 15118  1  6
 11116  1  0
 11117  1  0
 10114  1  0
 10115  1  0
  9112  1  0
  9113  1  0
  8110  1  0
  8111  1  0
  7108  1  0
  7109  1  0
  6106  1  0
  6107  1  0
  5104  1  0
  5105  1  0
  4102  1  0
  4103  1  0
  3100  1  0
  3101  1  0
  2 98  1  0
  2 99  1  0
  1 95  1  0
  1 96  1  0
  1 97  1  0
 93213  1  6
 94214  1  0
 81205  1  6
 85206  1  0
 86207  1  0
 88208  1  0
 89209  1  0
 90210  1  0
 91211  1  0
 92212  1  0
 79203  1  1
 80204  1  0
 64179  1  6
 68180  1  0
 68181  1  0
 69182  1  0
 69183  1  0
 70184  1  0
 70185  1  0
 71186  1  0
 71187  1  0
 72188  1  0
 72189  1  0
 73190  1  0
 73191  1  0
 74192  1  0
 74193  1  0
 75194  1  0
 75195  1  0
 76196  1  0
 76197  1  0
 77198  1  0
 77199  1  0
 78200  1  0
 78201  1  0
 78202  1  0
 62177  1  1
 63178  1  0
M  END


  Mrv1652304292208452D          

 97102  0  0  1  0            999 V2000
    3.5724   -0.4125    0.0000 O   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
    2.8579   -1.6500    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   -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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  1  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
    5.0013    2.0625    0.0000 C   0  0  1  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
    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  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
    6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  2  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
    6.4302   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  2  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
   10.0026   -7.4250    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  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
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 21 29  1  6  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 43 42  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 49 61  2  0  0  0  0
 47 62  1  0  0  0  0
 62 63  1  1  0  0  0
 62 64  1  0  0  0  0
 43 64  1  0  0  0  0
 64 65  1  1  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 69 74  1  0  0  0  0
 66 75  2  0  0  0  0
 41 76  1  0  0  0  0
 76 77  1  6  0  0  0
 76 78  1  0  0  0  0
 37 78  1  0  0  0  0
 78 79  1  6  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 80 92  2  0  0  0  0
 35 93  1  0  0  0  0
 93 94  1  1  0  0  0
 93 95  1  0  0  0  0
 31 95  1  0  0  0  0
 32 96  1  6  0  0  0
 32 97  1  0  0  0  0
  2 97  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086463

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@]3([H])O[C@H](C)[C@H](O)[C@H](O)[C@@]3([H])OC1O[C@@H](C)[C@H](O[C@@H]1O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](O)[C@H]3OC(=O)\C=C\C3=CC=CC=C3)[C@@H](O)[C@H]1OC(=O)CCCCCCCCCCC)[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C73H120O21/c1-8-11-14-16-18-20-24-28-36-43-54(74)88-63-49(5)84-71(67(60(63)80)91-57(77)47-46-52-39-33-31-34-40-52)92-64-50(6)85-72(68(61(64)81)89-55(75)44-37-29-25-21-19-17-15-12-9-2)93-65-51(7)86-73-69(62(65)82)90-56(76)45-38-30-26-22-23-27-35-42-53(41-32-13-10-3)87-70-66(94-73)59(79)58(78)48(4)83-70/h31,33-34,39-40,46-51,53,58-73,78-82H,8-30,32,35-38,41-45H2,1-7H3/b47-46+/t48-,49+,50+,51+,53+,58+,59+,60-,61-,62-,63+,64+,65+,66-,67-,68-,69-,70+,71+,72+,73?/m1/s1

> <INCHI_KEY>
FSDJTONUQZBFFY-ISZMSZESSA-N

> <FORMULA>
C73H120O21

> <MOLECULAR_WEIGHT>
1333.742

> <EXACT_MASS>
1332.832210884

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
214

> <JCHEM_AVERAGE_POLARIZABILITY>
152.83618139000274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-5-{[(2S,3R,4R,5R,6S)-5-(dodecanoyloxy)-4-hydroxy-6-methyl-3-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyl-2-{[(1R,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0^{3,8}]hexacosan-6-yl]oxy}oxan-3-yl dodecanoate

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
15.958081862000004

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.707725143169394

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.280426100621112

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612479405917793

> <JCHEM_POLAR_SURFACE_AREA>
280.19

> <JCHEM_REFRACTIVITY>
348.68179999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-5-{[(2S,3R,4R,5R,6S)-5-(dodecanoyloxy)-4-hydroxy-6-methyl-3-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyl-2-{[(1R,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0^{3,8}]hexacosan-6-yl]oxy}oxan-3-yl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       5.335   3.080   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0       6.668   0.770   0.000  0.00  0.00           H+0
HETATM   30  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      25.340 -25.410   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      26.674 -26.180   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      16.004 -13.860   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      28.007  -5.390   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      29.341  -4.620   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      30.675  -5.390   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      32.008  -4.620   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   96  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   97  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   97                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   12   19                                                       
CONECT   19   18   20   21   28                                             
CONECT   20   19                                                            
CONECT   21   19   22   29   30                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   19                                                       
CONECT   29   21                                                            
CONECT   30   21   31                                                       
CONECT   31   30   32   95                                                  
CONECT   32   31   33   96   97                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   93                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   78                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   76                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   64                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   62                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   61                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59                                                            
CONECT   61   49                                                            
CONECT   62   47   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   43   65                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   75                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   74                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   69                                                       
CONECT   75   66                                                            
CONECT   76   41   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   37   79                                                  
CONECT   79   78   80                                                       
CONECT   80   79   81   92                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90                                                            
CONECT   92   80                                                            
CONECT   93   35   94   95                                                  
CONECT   94   93                                                            
CONECT   95   93   31                                                       
CONECT   96   32                                                            
CONECT   97   32    2                                                       
MASTER        0    0    0    0    0    0    0    0   97    0  204    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₃H₁₂₀O₂₁

Average Mass

1333.7420 Da

Monoisotopic Mass

1332.83221 Da

IUPAC Name

(2S,3R,4R,5R,6S)-5-{[(2S,3R,4R,5R,6S)-5-(dodecanoyloxy)-4-hydroxy-6-methyl-3-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyl-2-{[(1R,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0^{3,8}]hexacosan-6-yl]oxy}oxan-3-yl dodecanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@]3([H])O[C@H](C)[C@H](O)[C@H](O)[C@@]3([H])OC1O[C@@H](C)[C@H](O[C@@H]1O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](O)[C@H]3OC(=O)\C=C\C3=CC=CC=C3)[C@@H](O)[C@H]1OC(=O)CCCCCCCCCCC)[C@H]2O

InChI Identifier

InChI=1S/C73H120O21/c1-8-11-14-16-18-20-24-28-36-43-54(74)88-63-49(5)84-71(67(60(63)80)91-57(77)47-46-52-39-33-31-34-40-52)92-64-50(6)85-72(68(61(64)81)89-55(75)44-37-29-25-21-19-17-15-12-9-2)93-65-51(7)86-73-69(62(65)82)90-56(76)45-38-30-26-22-23-27-35-42-53(41-32-13-10-3)87-70-66(94-73)59(79)58(78)48(4)83-70/h31,33-34,39-40,46-51,53,58-73,78-82H,8-30,32,35-38,41-45H2,1-7H3/b47-46+/t48-,49+,50+,51+,53+,58+,59+,60-,61-,62-,63+,64+,65+,66-,67-,68-,69-,70+,71+,72+,73?/m1/s1

InChI Key

FSDJTONUQZBFFY-ISZMSZESSA-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, 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
Ipomoea batatas	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	6.76	ALOGPS
logP	15.96	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	12.28	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	280.19 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	348.68 m³·mol⁻¹	ChemAxon
Polarizability	152.84 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Not Available

Showing NP-Card for Ipomotaoside B (NP0086463)

MOL for NP0086463 (Ipomotaoside B)

3D MOL for NP0086463 (Ipomotaoside B)

3D SDF for NP0086463 (Ipomotaoside B)

3D-SDF for NP0086463 (Ipomotaoside B)

PDB for NP0086463 (Ipomotaoside B)

3D PDB for NP0086463 (Ipomotaoside B)

SMILES for NP0086463 (Ipomotaoside B)

INCHI for NP0086463 (Ipomotaoside B)

Structure for NP0086463 (Ipomotaoside B)

3D Structure for NP0086463 (Ipomotaoside B)