NP-MRD: Showing NP-Card for spathodic acid 28-O-beta-D-glucopyranoside (NP0028668)

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Record Information

Version

2.0

Created at

2021-06-19 20:29:57 UTC

Updated at

2021-06-29 23:55:35 UTC

NP-MRD ID

NP0028668

Secondary Accession Numbers

None

Natural Product Identification

Common Name

spathodic acid 28-O-beta-D-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

spathodic acid 28-O-beta-D-glucopyranoside is found in Ilex litseaefolia. spathodic acid 28-O-beta-D-glucopyranoside was first documented in 2005 (PMID: 16252920). Based on a literature review very few articles have been published on spathodic acid 28-O-beta-D-glucopyranoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122293D          

104109  0  0  0  0            999 V2000
    4.8151   -0.9185   -2.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686   -0.0294   -1.3624 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2792   -0.1880   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604    1.4539   -1.7187 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2750    1.7357   -2.2856 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0873    1.2437   -1.4160 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9061    1.1878   -2.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    0.1721   -2.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    2.4279   -2.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    2.5336   -3.7885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4662    3.9055   -4.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    4.2000   -5.2870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1145    5.6470   -5.7357 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1719    5.7540   -6.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961    3.9927   -4.8197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7337    4.2696   -5.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616    2.5417   -4.3753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2905    2.3610   -3.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247    2.1362   -3.3247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1251    0.7274   -3.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982    2.2437   -0.2791 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5386    1.8631    0.5036 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5631    0.4373    1.1242 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4137    0.5492    2.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -0.6003    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -1.9090    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -2.5055    1.2070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8424   -1.5018    2.1204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1581   -2.0807    2.8058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2173   -2.5333    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619   -3.3283    3.6512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8495   -3.8055    4.6102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3284   -2.6970    5.5421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3698   -3.2254    6.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138   -1.4144    4.7993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9922   -0.3107    5.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -1.6297    4.1323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2341   -1.8406    5.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890   -0.9719    3.7884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9796    0.3397    3.0302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7067    0.9015    2.3895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9538   -0.0818    1.4471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7837   -0.1556    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -0.1777   -0.8222 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7839   -0.4546   -0.3403 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0514    0.2150    0.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506   -0.8763   -3.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801   -0.6165   -3.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996   -1.9680   -2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4490   -1.2180   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    0.4716    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0557    0.0575   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8174    2.0831   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    1.7726   -2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.2871   -3.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    2.8164   -2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    1.9088   -4.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116    3.5380   -6.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299    6.3268   -4.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585    5.9693   -6.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151    6.6974   -6.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319    4.6613   -3.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860    3.9089   -5.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989    1.8753   -5.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    1.4720   -3.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501    2.6254   -2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    0.2892   -3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    2.3208    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    3.2558   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    1.9964   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878    2.6084    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    1.1546    2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -0.4255    2.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    1.0436    3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509   -2.6285   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870   -3.2675    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907   -3.0402    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673   -1.3574    2.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   -3.3927    2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772   -2.8561    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9439   -1.7548    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -4.1625    2.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -3.1007    4.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541   -4.6339    5.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975   -4.2410    4.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -2.4270    6.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810   -3.9463    6.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -0.0029    6.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4844    0.5798    5.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6044   -0.6565    6.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2092   -2.4979    3.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4894   -0.7583    3.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8668   -2.4736    5.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -0.7369    4.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533    1.1062    3.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603    0.2135    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    1.8205    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681    1.2210    3.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    0.8275   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392   -0.8109   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011   -0.5060    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938   -0.8772   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -1.5293   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169   -0.3653    1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 13 14  1  0  0  0  0
 10 19  1  0  0  0  0
 19 17  1  0  0  0  0
 44 25  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21  6  1  0  0  0  0
 44  6  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 28 42  1  0  0  0  0
 35 39  1  0  0  0  0
 29 31  1  0  0  0  0
 44 45  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
  2 45  1  0  0  0  0
 29 39  1  0  0  0  0
 35 36  1  1  0  0  0
  6  7  1  6  0  0  0
 28 27  1  0  0  0  0
  2  1  1  6  0  0  0
 42 23  1  0  0  0  0
 33 34  1  0  0  0  0
 26 27  1  0  0  0  0
 25 23  1  0  0  0  0
 32 33  1  0  0  0  0
 23 24  1  1  0  0  0
 26 25  2  0  0  0  0
 32 31  1  0  0  0  0
 33 35  1  0  0  0  0
  2  3  1  0  0  0  0
 29 28  1  0  0  0  0
 17 15  1  0  0  0  0
 35 37  1  0  0  0  0
 15 12  1  0  0  0  0
 29 30  1  6  0  0  0
 12 11  1  0  0  0  0
 42 43  1  6  0  0  0
  7  9  1  0  0  0  0
 11 10  1  0  0  0  0
  7  8  2  0  0  0  0
 37 38  1  0  0  0  0
 15 16  1  0  0  0  0
 45 46  1  0  0  0  0
 12 13  1  0  0  0  0
 10  9  1  0  0  0  0
 10 57  1  6  0  0  0
 15 62  1  1  0  0  0
 16 63  1  0  0  0  0
 17 64  1  6  0  0  0
 18 65  1  0  0  0  0
 19 66  1  1  0  0  0
 20 67  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 12 58  1  6  0  0  0
 14 61  1  0  0  0  0
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 46104  1  0  0  0  0
M  END

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
    4.8151   -0.9185   -2.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686   -0.0294   -1.3624 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2792   -0.1880   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604    1.4539   -1.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    1.7357   -2.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873    1.2437   -1.4160 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9061    1.1878   -2.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    0.1721   -2.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    2.4279   -2.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    2.5336   -3.7885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4662    3.9055   -4.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    4.2000   -5.2870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1145    5.6470   -5.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719    5.7540   -6.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961    3.9927   -4.8197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7337    4.2696   -5.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616    2.5417   -4.3753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2905    2.3610   -3.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247    2.1362   -3.3247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1251    0.7274   -3.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982    2.2437   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    1.8631    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631    0.4373    1.1242 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2717   -0.6003    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -1.9090    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8424   -1.5018    2.1204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1581   -2.0807    2.8058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2173   -2.5333    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619   -3.3283    3.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495   -3.8055    4.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284   -2.6970    5.5421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3698   -3.2254    6.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138   -1.4144    4.7993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9922   -0.3107    5.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -1.6297    4.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2341   -1.8406    5.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192122293D          

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    2.1938   -0.8772   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -1.5293   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0028668

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@@]23C([H])([H])C([H])([H])[C@@]4(C(=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]45C([H])([H])[H])[C@]2([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O10/c1-31(2)13-15-36(30(44)46-29-27(42)26(41)25(40)20(17-37)45-29)16-14-34(5)19(24(36)28(31)43)7-8-22-32(3)11-10-23(39)33(4,18-38)21(32)9-12-35(22,34)6/h7,20-29,37-43H,8-18H2,1-6H3/t20-,21-,22-,23+,24-,25-,26+,27-,28+,29+,32+,33-,34-,35-,36+/m1/s1

> <INCHI_KEY>
BMGGTTSLKCCELP-PVFOTATGSA-N

> <FORMULA>
C36H58O10

> <MOLECULAR_WEIGHT>
650.85

> <EXACT_MASS>
650.402998068

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
72.33513164563466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4aR,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
1.8931368463333336

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.152445700849324

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.191194322290801

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854425934406057

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
169.26890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4aR,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
    4.8151   -0.9185   -2.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686   -0.0294   -1.3624 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2792   -0.1880   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604    1.4539   -1.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    1.7357   -2.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873    1.2437   -1.4160 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9061    1.1878   -2.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    0.1721   -2.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    2.4279   -2.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    2.5336   -3.7885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4662    3.9055   -4.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    4.2000   -5.2870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1145    5.6470   -5.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719    5.7540   -6.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961    3.9927   -4.8197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7337    4.2696   -5.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2905    2.3610   -3.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247    2.1362   -3.3247 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5386    1.8631    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631    0.4373    1.1242 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4137    0.5492    2.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -0.6003    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0973   -2.5055    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -1.5018    2.1204 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.7619   -3.3283    3.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9538   -0.0818    1.4471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7837   -0.1556    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -0.1777   -0.8222 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7839   -0.4546   -0.3403 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0514    0.2150    0.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8174    2.0831   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    1.7726   -2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1853    2.8164   -2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    1.9088   -4.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3151    6.6974   -6.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319    4.6613   -3.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860    3.9089   -5.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6558    2.3208    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    3.2558   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    1.9964   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878    2.6084    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    1.1546    2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -0.4255    2.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0
 37 38  1  0
 15 16  1  0
 45 46  1  0
 12 13  1  0
 10  9  1  0
 10 57  1  6
 15 62  1  1
 16 63  1  0
 17 64  1  6
 18 65  1  0
 19 66  1  1
 20 67  1  0
 13 59  1  0
 13 60  1  0
 12 58  1  6
 14 61  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  1
 31 82  1  0
 31 83  1  0
 39 94  1  1
 40 95  1  0
 40 96  1  0
 41 97  1  0
 41 98  1  0
 28 78  1  1
 26 75  1  0
 27 76  1  0
 27 77  1  0
 22 70  1  0
 22 71  1  0
 21 68  1  0
 21 69  1  0
 44102  1  6
  5 55  1  0
  5 56  1  0
  4 53  1  0
  4 54  1  0
 45103  1  1
 36 88  1  0
 36 89  1  0
 36 90  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 34 87  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
 37 91  1  0
 37 92  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
 43 99  1  0
 43100  1  0
 43101  1  0
 38 93  1  0
 46104  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       4.815  -0.919  -2.622  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.869  -0.029  -1.362  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.279  -0.188  -0.751  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.660   1.454  -1.719  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.275   1.736  -2.286  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.087   1.244  -1.416  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.906   1.188  -2.409  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.462   0.172  -2.931  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.443   2.428  -2.704  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.500   2.534  -3.789  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.466   3.906  -4.197  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.354   4.200  -5.287  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.115   5.647  -5.736  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.172   5.754  -6.352  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.796   3.993  -4.820  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.734   4.270  -5.862  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.962   2.542  -4.375  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.290   2.361  -3.855  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.925   2.136  -3.325  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.125   0.727  -3.107  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.798   2.244  -0.279  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.539   1.863   0.504  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.563   0.437   1.124  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.414   0.549   2.430  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.272  -0.600   0.224  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.953  -1.909   0.313  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.097  -2.506   1.207  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.842  -1.502   2.120  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.158  -2.081   2.806  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.217  -2.533   1.769  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.762  -3.328   3.651  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.849  -3.805   4.610  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.328  -2.697   5.542  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.370  -3.225   6.370  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.814  -1.414   4.799  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.992  -0.311   5.884  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.197  -1.630   4.132  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.234  -1.841   5.089  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.689  -0.972   3.788  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.980   0.340   3.030  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.707   0.902   2.389  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.954  -0.082   1.447  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.784  -0.156   0.128  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.325  -0.178  -0.822  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.784  -0.455  -0.340  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.051   0.215   0.890  0.00  0.00           O+0
HETATM   47  H   UNK     0       3.851  -0.876  -3.135  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.580  -0.617  -3.346  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.000  -1.968  -2.365  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.449  -1.218  -0.418  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.430   0.472   0.111  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.056   0.058  -1.485  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.817   2.083  -0.833  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.412   1.773  -2.452  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.215   1.287  -3.286  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.185   2.816  -2.461  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.159   1.909  -4.624  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.112   3.538  -6.129  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.130   6.327  -4.877  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.859   5.969  -6.470  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.315   6.697  -6.539  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.032   4.661  -3.982  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.586   3.909  -5.540  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.899   1.875  -5.246  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.278   1.472  -3.443  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.150   2.625  -2.370  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.251   0.289  -3.022  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.656   2.321   0.397  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.656   3.256  -0.680  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.312   1.996  -0.166  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.388   2.608   1.296  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.311   1.155   2.279  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.748  -0.426   2.801  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.885   1.044   3.246  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.451  -2.628  -0.336  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.387  -3.268   1.829  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.791  -3.040   0.554  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.167  -1.357   2.975  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.800  -3.393   2.111  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.777  -2.856   0.824  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.944  -1.755   1.531  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.489  -4.162   2.993  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.867  -3.101   4.246  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.454  -4.634   5.213  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.697  -4.241   4.071  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.499  -2.427   6.210  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.981  -3.946   6.898  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.025  -0.003   6.298  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.484   0.580   5.480  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.604  -0.657   6.724  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.209  -2.498   3.474  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.489  -0.758   3.539  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.867  -2.474   5.744  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.831  -0.737   4.441  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.353   1.106   3.716  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.760   0.214   2.276  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.966   1.821   1.849  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.068   1.221   3.216  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.910   0.828  -0.331  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.339  -0.811  -0.625  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.801  -0.506   0.292  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.194  -0.877  -1.661  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.898  -1.529  -0.143  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.717  -0.365   1.596  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    4   45    1    3                                             
CONECT    3    2   50   51   52                                             
CONECT    4    5    2   53   54                                             
CONECT    5    6    4   55   56                                             
CONECT    6   21   44    5    7                                             
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10   19   11    9   57                                             
CONECT   11   12   10                                                       
CONECT   12   15   11   13   58                                             
CONECT   13   14   12   59   60                                             
CONECT   14   13   61                                                       
CONECT   15   17   12   16   62                                             
CONECT   16   15   63                                                       
CONECT   17   18   19   15   64                                             
CONECT   18   17   65                                                       
CONECT   19   20   10   17   66                                             
CONECT   20   19   67                                                       
CONECT   21   22    6   68   69                                             
CONECT   22   23   21   70   71                                             
CONECT   23   22   42   25   24                                             
CONECT   24   23   72   73   74                                             
CONECT   25   44   23   26                                                  
CONECT   26   27   25   75                                                  
CONECT   27   28   26   76   77                                             
CONECT   28   42   27   29   78                                             
CONECT   29   31   39   28   30                                             
CONECT   30   29   79   80   81                                             
CONECT   31   29   32   82   83                                             
CONECT   32   33   31   84   85                                             
CONECT   33   34   32   35   86                                             
CONECT   34   33   87                                                       
CONECT   35   39   36   33   37                                             
CONECT   36   35   88   89   90                                             
CONECT   37   35   38   91   92                                             
CONECT   38   37   93                                                       
CONECT   39   40   35   29   94                                             
CONECT   40   39   41   95   96                                             
CONECT   41   40   42   97   98                                             
CONECT   42   41   28   23   43                                             
CONECT   43   42   99  100  101                                             
CONECT   44   25    6   45  102                                             
CONECT   45   44    2   46  103                                             
CONECT   46   45  104                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57   10                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   36                                                            
CONECT   89   36                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
CONECT   97   41                                                            
CONECT   98   41                                                            
CONECT   99   43                                                            
CONECT  100   43                                                            
CONECT  101   43                                                            
CONECT  102   44                                                            
CONECT  103   45                                                            
CONECT  104   46                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  218    0
END

RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
    4.8151   -0.9185   -2.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686   -0.0294   -1.3624 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2792   -0.1880   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604    1.4539   -1.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    1.7357   -2.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873    1.2437   -1.4160 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9061    1.1878   -2.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    0.1721   -2.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    2.4279   -2.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    2.5336   -3.7885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4662    3.9055   -4.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    4.2000   -5.2870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1145    5.6470   -5.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719    5.7540   -6.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961    3.9927   -4.8197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7337    4.2696   -5.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616    2.5417   -4.3753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2905    2.3610   -3.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247    2.1362   -3.3247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1251    0.7274   -3.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982    2.2437   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    1.8631    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631    0.4373    1.1242 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4137    0.5492    2.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -0.6003    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -1.9090    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -2.5055    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -1.5018    2.1204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1581   -2.0807    2.8058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2173   -2.5333    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619   -3.3283    3.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495   -3.8055    4.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284   -2.6970    5.5421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3698   -3.2254    6.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138   -1.4144    4.7993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9922   -0.3107    5.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -1.6297    4.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2341   -1.8406    5.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890   -0.9719    3.7884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9796    0.3397    3.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    0.9015    2.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -0.0818    1.4471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7837   -0.1556    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -0.1777   -0.8222 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7839   -0.4546   -0.3403 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0514    0.2150    0.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506   -0.8763   -3.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801   -0.6165   -3.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996   -1.9680   -2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4490   -1.2180   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    0.4716    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0557    0.0575   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8174    2.0831   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    1.7726   -2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.2871   -3.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    2.8164   -2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    1.9088   -4.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116    3.5380   -6.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299    6.3268   -4.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585    5.9693   -6.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151    6.6974   -6.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319    4.6613   -3.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860    3.9089   -5.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989    1.8753   -5.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    1.4720   -3.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501    2.6254   -2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    0.2892   -3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    2.3208    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    3.2558   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    1.9964   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878    2.6084    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    1.1546    2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -0.4255    2.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    1.0436    3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509   -2.6285   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870   -3.2675    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907   -3.0402    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673   -1.3574    2.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   -3.3927    2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772   -2.8561    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9439   -1.7548    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -4.1625    2.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -3.1007    4.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541   -4.6339    5.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975   -4.2410    4.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -2.4270    6.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810   -3.9463    6.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -0.0029    6.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4844    0.5798    5.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6044   -0.6565    6.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2092   -2.4979    3.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4894   -0.7583    3.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8668   -2.4736    5.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -0.7369    4.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533    1.1062    3.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603    0.2135    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    1.8205    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681    1.2210    3.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    0.8275   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392   -0.8109   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011   -0.5060    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938   -0.8772   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -1.5293   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169   -0.3653    1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 19 20  1  0
 13 14  1  0
 10 19  1  0
 19 17  1  0
 44 25  1  0
 23 22  1  0
 22 21  1  0
 21  6  1  0
 44  6  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 28 42  1  0
 35 39  1  0
 29 31  1  0
 44 45  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2 45  1  0
 29 39  1  0
 35 36  1  1
  6  7  1  6
 28 27  1  0
  2  1  1  6
 42 23  1  0
 33 34  1  0
 26 27  1  0
 25 23  1  0
 32 33  1  0
 23 24  1  1
 26 25  2  0
 32 31  1  0
 33 35  1  0
  2  3  1  0
 29 28  1  0
 17 15  1  0
 35 37  1  0
 15 12  1  0
 29 30  1  6
 12 11  1  0
 42 43  1  6
  7  9  1  0
 11 10  1  0
  7  8  2  0
 37 38  1  0
 15 16  1  0
 45 46  1  0
 12 13  1  0
 10  9  1  0
 10 57  1  6
 15 62  1  1
 16 63  1  0
 17 64  1  6
 18 65  1  0
 19 66  1  1
 20 67  1  0
 13 59  1  0
 13 60  1  0
 12 58  1  6
 14 61  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  1
 31 82  1  0
 31 83  1  0
 39 94  1  1
 40 95  1  0
 40 96  1  0
 41 97  1  0
 41 98  1  0
 28 78  1  1
 26 75  1  0
 27 76  1  0
 27 77  1  0
 22 70  1  0
 22 71  1  0
 21 68  1  0
 21 69  1  0
 44102  1  6
  5 55  1  0
  5 56  1  0
  4 53  1  0
  4 54  1  0
 45103  1  1
 36 88  1  0
 36 89  1  0
 36 90  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 34 87  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
 37 91  1  0
 37 92  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
 43 99  1  0
 43100  1  0
 43101  1  0
 38 93  1  0
 46104  1  0
M  END

View in JSmol

Synonyms

Value	Source
Spathodate 28-O-b-D-glucopyranoside	Generator
Spathodate 28-O-beta-D-glucopyranoside	Generator
Spathodate 28-O-β-D-glucopyranoside	Generator
Spathodic acid 28-O-b-D-glucopyranoside	Generator
Spathodic acid 28-O-β-D-glucopyranoside	Generator

Chemical Formula

C₃₆H₅₈O₁₀

Average Mass

650.8500 Da

Monoisotopic Mass

650.40300 Da

IUPAC Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4aR,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4aR,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@@]23C([H])([H])C([H])([H])[C@@]4(C(=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]45C([H])([H])[H])[C@]2([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C36H58O10/c1-31(2)13-15-36(30(44)46-29-27(42)26(41)25(40)20(17-37)45-29)16-14-34(5)19(24(36)28(31)43)7-8-22-32(3)11-10-23(39)33(4,18-38)21(32)9-12-35(22,34)6/h7,20-29,37-43H,8-18H2,1-6H3/t20-,21-,22-,23+,24-,25-,26+,27-,28+,29+,32+,33-,34-,35-,36+/m1/s1

InChI Key

BMGGTTSLKCCELP-PVFOTATGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, 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
Ilex litseifolia	JEOL database	Zhang, A.-L., et al, J. Nat. Prod. 68, 1531 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Hexose monosaccharide
Monosaccharide
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Polyol
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.84	ALOGPS
logP	1.89	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	169.27 m³·mol⁻¹	ChemAxon
Polarizability	72.34 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9738458

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11563686

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang AL, Ye Q, Li BG, Qi HY, Zhang GL: Phenolic and triterpene glycosides from the stems of Ilex litseaefolia. J Nat Prod. 2005 Oct;68(10):1531-5. doi: 10.1021/np050285z. [PubMed:16252920 ]
Zhang, A.-L., et al. (2005). Zhang, A.-L., et al, J. Nat. Prod. 68, 1531 (2005). J. Nat. Prod..

Showing NP-Card for spathodic acid 28-O-beta-D-glucopyranoside (NP0028668)

MOL for NP0028668 (spathodic acid 28-O-beta-D-glucopyranoside)

3D MOL for NP0028668 (spathodic acid 28-O-beta-D-glucopyranoside)

3D SDF for NP0028668 (spathodic acid 28-O-beta-D-glucopyranoside)

3D-SDF for NP0028668 (spathodic acid 28-O-beta-D-glucopyranoside)

PDB for NP0028668 (spathodic acid 28-O-beta-D-glucopyranoside)

3D PDB for NP0028668 (spathodic acid 28-O-beta-D-glucopyranoside)

SMILES for NP0028668 (spathodic acid 28-O-beta-D-glucopyranoside)

INCHI for NP0028668 (spathodic acid 28-O-beta-D-glucopyranoside)

Structure for NP0028668 (spathodic acid 28-O-beta-D-glucopyranoside)

3D Structure for NP0028668 (spathodic acid 28-O-beta-D-glucopyranoside)