NP-MRD: Showing NP-Card for wallichiiside D (NP0040797)

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Record Information

Version

2.0

Created at

2021-06-20 22:52:03 UTC

Updated at

2021-06-30 00:14:54 UTC

NP-MRD ID

NP0040797

Secondary Accession Numbers

None

Natural Product Identification

Common Name

wallichiiside D

Provided By

JEOL Database JEOL Logo

Description

wallichiiside D is found in Eriophyton wallichii Benth. wallichiiside D was first documented in 2011 (Fan, Q.-L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100523D          

 99105  0  0  0  0            999 V2000
   -0.4188   -1.6521   -5.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304   -1.3734   -4.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589   -0.2547   -4.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -2.5444   -3.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -2.5269   -2.6379 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7873   -1.8393   -1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742   -4.0164   -2.2943 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9319   -4.4750   -3.1885 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4493   -5.3016   -4.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776   -3.1985   -3.7623 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0720   -3.2380   -3.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -2.4248   -2.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2639   -1.5439   -2.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -1.7883   -1.6874 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3864   -0.6444   -1.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663   -0.4504    0.2901 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.3153    1.5541    0.0032 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8792    1.9524   -1.4147 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.5302    2.3176    1.0819 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4072    3.0963    1.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    1.3692    2.0083 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9111    2.1674    2.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    0.3530    1.1769 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3027   -0.5910    2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -0.1735    2.4064 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5331   -1.0834    3.5365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9115   -0.8163    3.9337 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8555    0.1208    6.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    0.8294    4.6249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4633   -0.2524    4.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097    0.2233    3.3535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0918    0.8327    2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -0.5682    2.7320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1807    0.2040    1.5823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9908    0.0470    0.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    1.1682   -0.4736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6010    1.4555   -0.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    2.5857   -1.8025 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9218    2.8417   -2.1886 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6396    3.4079   -1.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910    2.3398   -3.0608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4471    3.5111   -3.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    1.9520   -2.6708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5480    1.5849   -3.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062    0.7989   -1.6771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1582    0.5205   -1.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0093   -2.0419   -2.9208 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7264   -4.8245   -4.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649   -3.0636   -4.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737   -3.9115   -4.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8680   -2.3614   -2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -2.6550   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -1.4338    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800    1.8052    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670    3.0351   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474    1.6706   -1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6825    0.3694   -2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    3.0454    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336    3.6780    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    0.8496    2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    2.8320    3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    0.8586    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    0.8697    2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -0.9987    4.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -2.1255    3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -1.6932    4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    1.2554    4.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8168    1.8123    4.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7182    1.6915    1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2412   -1.5313    2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864    1.2690    1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418    2.0364    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    3.4676   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    3.5512   -3.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    1.9112   -2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    3.8674   -1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554    1.5414   -3.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062    3.3029   -4.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    2.8170   -2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 99105  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212100523D          

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 16 25  1  0  0  0  0
 34 33  1  0  0  0  0
  4  2  1  0  0  0  0
 34 35  1  6  0  0  0
 37 38  1  0  0  0  0
 27 26  1  0  0  0  0
 25 23  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 18 19  1  0  0  0  0
 16 15  1  0  0  0  0
 41 42  1  0  0  0  0
 39 38  1  0  0  0  0
 16 66  1  1  0  0  0
 21 71  1  6  0  0  0
 22 72  1  0  0  0  0
 23 73  1  1  0  0  0
 24 74  1  0  0  0  0
 25 75  1  6  0  0  0
 19 68  1  0  0  0  0
 19 69  1  0  0  0  0
 18 67  1  6  0  0  0
 20 70  1  0  0  0  0
  8 60  1  1  0  0  0
  7 58  1  0  0  0  0
  7 59  1  0  0  0  0
 14 65  1  1  0  0  0
 12 64  1  0  0  0  0
 11 63  1  0  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
  6 57  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  9 61  1  0  0  0  0
 39 88  1  1  0  0  0
 44 93  1  6  0  0  0
 45 94  1  0  0  0  0
 46 95  1  1  0  0  0
 47 96  1  0  0  0  0
 48 97  1  6  0  0  0
 49 98  1  0  0  0  0
 42 90  1  0  0  0  0
 42 91  1  0  0  0  0
 41 89  1  1  0  0  0
 43 92  1  0  0  0  0
 30 80  1  6  0  0  0
 32 82  1  6  0  0  0
 37 87  1  1  0  0  0
 27 76  1  1  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 31 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040797

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])O[C@]([H])(O[C@]3([H])[C@@]([H])(O[C@]4([H])OC([H])=C([H])[C@@]5([H])[C@]([H])(O[H])C([H])([H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])[C@@]45[H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[C@@]3([H])[C@]([H])(O[H])[C@]4([H])O[C@]4(C([H])([H])[H])[C@@]23[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O19/c1-10(35)50-31(2)7-13(36)11-4-5-43-27(17(11)31)48-30-25(23(41)21(39)15(9-34)45-30)46-16-6-12-18(32(3)26(51-32)19(12)37)28(47-16)49-29-24(42)22(40)20(38)14(8-33)44-29/h4-5,11-30,33-34,36-42H,6-9H2,1-3H3/t11-,12+,13+,14-,15-,16-,17+,18+,19-,20-,21-,22+,23+,24-,25-,26-,27-,28-,29+,30+,31-,32+/m0/s1

> <INCHI_KEY>
VHXHMHHUKFFXTI-JDBMOIRKSA-N

> <FORMULA>
C32H48O19

> <MOLECULAR_WEIGHT>
736.717

> <EXACT_MASS>
736.278979326

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.67675049430476

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aR,5R,7S,7aS)-1-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-{[(1S,2R,4S,5S,6R,8S,10S)-5-hydroxy-2-methyl-10-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]decan-8-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl acetate

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-4.243271647333335

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.676262619959648

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.079671921487696

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084758723255

> <JCHEM_POLAR_SURFACE_AREA>
285.51

> <JCHEM_REFRACTIVITY>
160.39720000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aR,5R,7S,7aS)-1-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-{[(1S,2R,4S,5S,6R,8S,10S)-5-hydroxy-2-methyl-10-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]decan-8-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-7-methyl-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99105  0  0  0  0  0  0  0  0999 V2000
   -0.4188   -1.6521   -5.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304   -1.3734   -4.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589   -0.2547   -4.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -2.5444   -3.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -2.5269   -2.6379 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7873   -1.8393   -1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742   -4.0164   -2.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -4.4750   -3.1885 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4493   -5.3016   -4.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776   -3.1985   -3.7623 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0720   -3.2380   -3.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -2.4248   -2.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2639   -1.5439   -2.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -1.7883   -1.6874 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3864   -0.6444   -1.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663   -0.4504    0.2901 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2670    0.1361    0.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153    1.5541    0.0032 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8792    1.9524   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    1.3316   -2.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302    2.3176    1.0819 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4072    3.0963    1.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    1.3692    2.0083 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9111    2.1674    2.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    0.3530    1.1769 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3027   -0.5910    2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -0.1735    2.4064 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5331   -1.0834    3.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115   -0.8163    3.9337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0916    0.4351    4.8281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8555    0.1208    6.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    0.8294    4.6249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4633   -0.2524    4.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097    0.2233    3.3535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0918    0.8327    2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -0.5682    2.7320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1807    0.2040    1.5823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9908    0.0470    0.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    1.1682   -0.4736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6010    1.4555   -0.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    2.5857   -1.8025 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9218    2.8417   -2.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396    3.4079   -1.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910    2.3398   -3.0608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4471    3.5111   -3.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    1.9520   -2.6708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5480    1.5849   -3.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062    0.7989   -1.6771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1582    0.5205   -1.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   -0.3459    1.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093   -2.0419   -2.9208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6997   -0.7063   -6.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -2.1728   -5.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449   -2.2491   -6.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -2.0442   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -0.7553   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546   -2.1788   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -4.1306   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -4.6085   -2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -5.0788   -2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264   -4.8245   -4.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649   -3.0636   -4.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737   -3.9115   -4.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8680   -2.3614   -2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -2.6550   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -1.4338    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800    1.8052    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670    3.0351   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474    1.6706   -1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6825    0.3694   -2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    3.0454    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336    3.6780    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    0.8496    2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    2.8320    3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    0.8586    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    0.8697    2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -0.9987    4.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -2.1255    3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -1.6932    4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    1.2554    4.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -0.4856    6.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    1.8123    4.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9174    1.1888    3.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182    1.6915    1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5011    0.1016    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412   -1.5313    2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864    1.2690    1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418    2.0364    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    3.4676   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    3.5512   -3.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    1.9112   -2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    3.8674   -1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554    1.5414   -3.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062    3.3029   -4.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    2.8170   -2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820    1.1934   -3.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -0.1114   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776   -0.1744   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.1318   -3.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 23 21  1  0
  2  3  2  0
 14 15  1  0
 10  8  1  0
  8  9  1  0
  8  7  1  0
  7  5  1  0
  5 51  1  0
 10 51  1  0
 21 18  1  0
 18 17  1  0
 17 16  1  0
 21 22  1  0
 23 24  1  0
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 39 48  1  0
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 12 11  2  0
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 34 36  1  0
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 25 26  1  0
 10 62  1  6
 51 99  1  6
  5  4  1  6
 29 28  1  0
 36 37  1  0
 37 50  1  0
 50 27  1  0
 27 28  1  0
 19 20  1  0
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  5  6  1  0
 36 86  1  6
 16 25  1  0
 34 33  1  0
  4  2  1  0
 34 35  1  6
 37 38  1  0
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 25 23  1  0
 30 31  1  0
 32 33  1  0
 18 19  1  0
 16 15  1  0
 41 42  1  0
 39 38  1  0
 16 66  1  1
 21 71  1  6
 22 72  1  0
 23 73  1  1
 24 74  1  0
 25 75  1  6
 19 68  1  0
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 18 67  1  6
 20 70  1  0
  8 60  1  1
  7 58  1  0
  7 59  1  0
 14 65  1  1
 12 64  1  0
 11 63  1  0
  6 55  1  0
  6 56  1  0
  6 57  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  9 61  1  0
 39 88  1  1
 44 93  1  6
 45 94  1  0
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 42 90  1  0
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 30 80  1  6
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 37 87  1  1
 27 76  1  1
 28 77  1  0
 28 78  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 31 81  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.419  -1.652  -5.669  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.430  -1.373  -4.467  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.759  -0.255  -4.104  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.771  -2.544  -3.863  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.568  -2.527  -2.638  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.787  -1.839  -1.522  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.774  -4.016  -2.294  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.932  -4.475  -3.188  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.449  -5.302  -4.244  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.578  -3.199  -3.762  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.072  -3.238  -3.749  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.787  -2.425  -2.969  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.264  -1.544  -2.067  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.898  -1.788  -1.687  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.386  -0.644  -1.002  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.966  -0.450   0.290  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.267   0.136   0.200  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.315   1.554   0.003  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.879   1.952  -1.415  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.721   1.332  -2.382  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.530   2.318   1.082  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.407   3.096   1.920  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.764   1.369   2.008  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.911   2.167   2.848  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.977   0.353   1.177  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.303  -0.591   2.037  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.992  -0.174   2.406  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.533  -1.083   3.537  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.912  -0.816   3.934  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.092   0.435   4.828  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.856   0.121   6.188  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.523   0.829   4.625  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.463  -0.252   4.638  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.010   0.223   3.353  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.092   0.833   2.538  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.869  -0.568   2.732  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.181   0.204   1.582  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.991   0.047   0.416  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.923   1.168  -0.474  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.601   1.456  -0.910  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.542   2.586  -1.803  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.922   2.842  -2.189  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.640   3.408  -1.084  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.391   2.340  -3.061  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.447   3.511  -3.883  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.817   1.952  -2.671  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.548   1.585  -3.853  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.806   0.799  -1.677  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.158   0.521  -1.276  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.102  -0.346   1.314  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.009  -2.042  -2.921  0.00  0.00           C+0
HETATM   52  H   UNK     0      -0.700  -0.706  -6.141  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.331  -2.173  -5.365  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.145  -2.249  -6.390  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.218  -2.044  -0.537  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.764  -0.755  -1.659  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.255  -2.179  -1.510  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.070  -4.131  -1.244  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.868  -4.609  -2.463  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.637  -5.079  -2.607  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.726  -4.824  -4.689  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.265  -3.064  -4.807  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.574  -3.912  -4.439  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.868  -2.361  -2.996  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.878  -2.655  -1.014  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.112  -1.434   0.754  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.380   1.805   0.087  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.967   3.035  -1.551  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.847   1.671  -1.633  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.683   0.369  -2.193  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.844   3.045   0.634  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.934   3.678   1.343  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.445   0.850   2.695  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.509   2.832   3.246  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.233   0.859   0.548  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.993   0.870   2.731  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.206  -0.999   4.398  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.607  -2.126   3.196  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.266  -1.693   4.496  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.430   1.255   4.534  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.566  -0.486   6.467  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.817   1.812   4.952  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.917   1.189   3.164  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.718   1.692   1.974  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.501   0.102   1.834  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.241  -1.531   2.360  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.086   1.269   1.836  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.342   2.036   0.051  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.910   3.468  -1.261  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.991   3.551  -3.019  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.427   1.911  -2.465  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.402   3.867  -1.476  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.955   1.541  -3.670  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.106   3.303  -4.576  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.348   2.817  -2.254  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.382   1.193  -3.522  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.434  -0.111  -2.164  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.078  -0.174  -0.592  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.010  -1.132  -3.533  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    7   51    4    6                                             
CONECT    6    5   55   56   57                                             
CONECT    7    8    5   58   59                                             
CONECT    8   10    9    7   60                                             
CONECT    9    8   61                                                       
CONECT   10    8   51   11   62                                             
CONECT   11   10   12   63                                                  
CONECT   12   13   11   64                                                  
CONECT   13   14   12                                                       
CONECT   14   15   51   13   65                                             
CONECT   15   14   16                                                       
CONECT   16   17   25   15   66                                             
CONECT   17   18   16                                                       
CONECT   18   21   17   19   67                                             
CONECT   19   20   18   68   69                                             
CONECT   20   19   70                                                       
CONECT   21   23   18   22   71                                             
CONECT   22   21   72                                                       
CONECT   23   21   24   25   73                                             
CONECT   24   23   74                                                       
CONECT   25   26   16   23   75                                             
CONECT   26   25   27                                                       
CONECT   27   50   28   26   76                                             
CONECT   28   29   27   77   78                                             
CONECT   29   30   36   28   79                                             
CONECT   30   29   32   31   80                                             
CONECT   31   30   81                                                       
CONECT   32   30   34   33   82                                             
CONECT   33   34   32                                                       
CONECT   34   32   36   33   35                                             
CONECT   35   34   83   84   85                                             
CONECT   36   34   29   37   86                                             
CONECT   37   36   50   38   87                                             
CONECT   38   37   39                                                       
CONECT   39   48   40   38   88                                             
CONECT   40   41   39                                                       
CONECT   41   44   40   42   89                                             
CONECT   42   43   41   90   91                                             
CONECT   43   42   92                                                       
CONECT   44   46   41   45   93                                             
CONECT   45   44   94                                                       
CONECT   46   48   44   47   95                                             
CONECT   47   46   96                                                       
CONECT   48   39   46   49   97                                             
CONECT   49   48   98                                                       
CONECT   50   37   27                                                       
CONECT   51    5   10   14   99                                             
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   14                                                            
CONECT   66   16                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   39                                                            
CONECT   89   41                                                            
CONECT   90   42                                                            
CONECT   91   42                                                            
CONECT   92   43                                                            
CONECT   93   44                                                            
CONECT   94   45                                                            
CONECT   95   46                                                            
CONECT   96   47                                                            
CONECT   97   48                                                            
CONECT   98   49                                                            
CONECT   99   51                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  210    0
END

RDKit          3D

99105  0  0  0  0  0  0  0  0999 V2000
   -0.4188   -1.6521   -5.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304   -1.3734   -4.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589   -0.2547   -4.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -2.5444   -3.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -2.5269   -2.6379 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7873   -1.8393   -1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742   -4.0164   -2.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -4.4750   -3.1885 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4493   -5.3016   -4.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776   -3.1985   -3.7623 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0720   -3.2380   -3.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -2.4248   -2.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2639   -1.5439   -2.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -1.7883   -1.6874 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3864   -0.6444   -1.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663   -0.4504    0.2901 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2670    0.1361    0.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153    1.5541    0.0032 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8792    1.9524   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    1.3316   -2.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302    2.3176    1.0819 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4072    3.0963    1.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    1.3692    2.0083 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9111    2.1674    2.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    0.3530    1.1769 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3027   -0.5910    2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -0.1735    2.4064 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5331   -1.0834    3.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115   -0.8163    3.9337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0916    0.4351    4.8281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8555    0.1208    6.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    0.8294    4.6249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4633   -0.2524    4.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097    0.2233    3.3535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0918    0.8327    2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -0.5682    2.7320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1807    0.2040    1.5823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9908    0.0470    0.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    1.1682   -0.4736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6010    1.4555   -0.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    2.5857   -1.8025 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9218    2.8417   -2.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396    3.4079   -1.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910    2.3398   -3.0608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4471    3.5111   -3.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    1.9520   -2.6708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5480    1.5849   -3.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062    0.7989   -1.6771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1582    0.5205   -1.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   -0.3459    1.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093   -2.0419   -2.9208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6997   -0.7063   -6.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -2.1728   -5.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449   -2.2491   -6.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -2.0442   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -0.7553   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546   -2.1788   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -4.1306   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -4.6085   -2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -5.0788   -2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264   -4.8245   -4.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649   -3.0636   -4.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737   -3.9115   -4.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8680   -2.3614   -2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -2.6550   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -1.4338    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800    1.8052    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670    3.0351   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474    1.6706   -1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6825    0.3694   -2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    3.0454    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336    3.6780    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    0.8496    2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    2.8320    3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    0.8586    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    0.8697    2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -0.9987    4.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -2.1255    3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -1.6932    4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    1.2554    4.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -0.4856    6.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3418    2.0364    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    3.4676   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    3.5512   -3.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    1.9112   -2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    3.8674   -1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554    1.5414   -3.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062    3.3029   -4.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    2.8170   -2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820    1.1934   -3.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -0.1114   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776   -0.1744   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.1318   -3.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
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 31 81  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₈O₁₉

Average Mass

736.7170 Da

Monoisotopic Mass

736.27898 Da

IUPAC Name

(1S,4aR,5R,7S,7aS)-1-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-{[(1S,2R,4S,5S,6R,8S,10S)-5-hydroxy-2-methyl-10-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]decan-8-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])O[C@]([H])(O[C@]3([H])[C@@]([H])(O[C@]4([H])OC([H])=C([H])[C@@]5([H])[C@]([H])(O[H])C([H])([H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])[C@@]45[H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[C@@]3([H])[C@]([H])(O[H])[C@]4([H])O[C@]4(C([H])([H])[H])[C@@]23[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C32H48O19/c1-10(35)50-31(2)7-13(36)11-4-5-43-27(17(11)31)48-30-25(23(41)21(39)15(9-34)45-30)46-16-6-12-18(32(3)26(51-32)19(12)37)28(47-16)49-29-24(42)22(40)20(38)14(8-33)44-29/h4-5,11-30,33-34,36-42H,6-9H2,1-3H3/t11-,12+,13+,14-,15-,16-,17+,18+,19-,20-,21-,22+,23+,24-,25-,26-,27-,28-,29+,30+,31-,32+/m0/s1

InChI Key

VHXHMHHUKFFXTI-JDBMOIRKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Eriophyton wallichii Benth	JEOL database	Fan, Q.-L., et al, Phytochem. 72, 1927 (2011)

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	-1.6	ALOGPS
logP	-4.2	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	12.08	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	285.51 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	160.4 m³·mol⁻¹	ChemAxon
Polarizability	70.68 Å³	ChemAxon
Number of Rings	7	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

Fan, Q.-L., et al. (2011). Fan, Q.-L., et al, Phytochem. 72, 1927 (2011). Phytochem..

Showing NP-Card for wallichiiside D (NP0040797)

MOL for NP0040797 (wallichiiside D)

3D MOL for NP0040797 (wallichiiside D)

3D SDF for NP0040797 (wallichiiside D)

3D-SDF for NP0040797 (wallichiiside D)

PDB for NP0040797 (wallichiiside D)

3D PDB for NP0040797 (wallichiiside D)

SMILES for NP0040797 (wallichiiside D)

INCHI for NP0040797 (wallichiiside D)

Structure for NP0040797 (wallichiiside D)

3D Structure for NP0040797 (wallichiiside D)