NP-MRD: Showing NP-Card for turrapubin K (NP0043475)

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Record Information

Version

1.0

Created at

2021-06-21 00:52:35 UTC

Updated at

2021-06-30 00:19:10 UTC

NP-MRD ID

NP0043475

Secondary Accession Numbers

None

Natural Product Identification

Common Name

turrapubin K

Provided By

JEOL Database JEOL Logo

Description

turrapubin K is found in Turraea pubescens. It was first documented in 2013 (Yuan, C. -M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102523D          

 98105  0  0  0  0            999 V2000
    1.1952    0.3335   -4.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655   -0.5220   -3.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978   -1.7848   -3.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939   -2.6085   -4.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -2.5112   -1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250   -3.7081   -1.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979   -1.6757   -0.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103   -2.2528    0.4332 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1626   -3.0012    0.6586 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4261   -2.1004    0.6778 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6322   -1.6524   -0.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177   -1.5999   -1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069   -1.7964   -0.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -1.2513   -2.5898 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6178   -2.4582   -3.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432   -0.9208    1.6552 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4918   -1.4036    3.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -1.2948    4.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285   -1.9583    3.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478   -2.4145    4.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183    0.3318    1.4769 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2989    1.4942    1.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570    1.0388    2.1015 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8915    1.9720    1.5093 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1449    2.1694    0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    1.3842    1.7433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7951    1.5770    3.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716    2.2936    1.0101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7630    1.6150    0.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596    2.2923   -0.4477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6115    1.4265   -1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    3.7168   -0.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5894    4.5411    0.1655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7554    3.7441    1.4620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0490    3.9053    2.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104    4.3051    1.1680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3522    3.6566    1.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7139    2.8931    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9968    3.0487   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401    4.0567   -0.3742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3188    5.2323   -1.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492   -0.1654    1.2577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8116   -1.0264    1.8625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5606   -0.3500    2.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243   -1.5520    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438   -1.4701    0.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -2.1484   -0.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1802   -2.1254    2.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -1.7654    2.7880 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6089   -1.0902    1.4927 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8911   -0.2801    1.3973 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5512    1.2131   -4.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1144   -3.5603    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -3.7418   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -2.7460    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579   -0.8834   -2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617   -0.4244   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189   -2.8417   -3.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3311   -3.2705   -3.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6479   -2.1967   -4.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -2.8341    4.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0343   -1.5796    5.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518   -3.1997    4.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120    0.3578    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    0.4927    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558    0.9588    3.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    2.9661    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    2.4265    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567    1.6821    3.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    2.5035    3.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    0.7800    3.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236    1.4214   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065    1.7913   -2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717    0.3994   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5497    4.5058   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988    5.5873    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    4.0653    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637    5.3764    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5636    2.2506    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570    2.5348   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2584    5.4019   -0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639   -0.1228    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884   -0.6362    2.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461   -3.4684   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271   -1.9157   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2284   -1.1198    3.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350   -2.6797    3.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -0.0116    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  1  0  0  0
 26 24  1  0  0  0  0
  9 10  1  0  0  0  0
 16 21  1  0  0  0  0
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  3  2  2  0  0  0  0
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 16 17  1  1  0  0  0
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M  END

     RDKit          3D

 98105  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212102523D          

 98105  0  0  0  0            999 V2000
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  9 61  1  0  0  0  0
  9 62  1  0  0  0  0
 10 63  1  1  0  0  0
  8 60  1  6  0  0  0
 23 74  1  1  0  0  0
 21 72  1  0  0  0  0
 21 73  1  0  0  0  0
 50 96  1  0  0  0  0
 50 97  1  0  0  0  0
 14 64  1  0  0  0  0
 14 65  1  0  0  0  0
  2 56  1  0  0  0  0
 27 77  1  0  0  0  0
 27 78  1  0  0  0  0
 27 79  1  0  0  0  0
 24 75  1  1  0  0  0
 25 76  1  0  0  0  0
 20 69  1  0  0  0  0
 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
 15 66  1  0  0  0  0
 15 67  1  0  0  0  0
 15 68  1  0  0  0  0
  4 57  1  0  0  0  0
  4 58  1  0  0  0  0
  4 59  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
 44 92  1  0  0  0  0
 48 93  1  0  0  0  0
 48 94  1  0  0  0  0
 48 95  1  0  0  0  0
 34 86  1  1  0  0  0
 32 83  1  6  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 36 87  1  6  0  0  0
 38 88  1  0  0  0  0
 39 89  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 41 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043475

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]2([H])OC([H])([H])[C@@]3(C(=O)OC([H])([H])[H])[C@@]2([H])[C@]2(C([H])([H])O[C@](O[H])(C(=O)OC([H])([H])[H])[C@@]2([H])[C@]1(C([H])([H])[H])[C@]12O[C@@]1(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]2([H])O[C@]2([H])OC([H])=C([H])[C@]12O[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[C@@]3([H])OC(=O)C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H46O16/c1-8-16(3)25(39)50-18-13-19(49-21(37)9-2)33(27(40)44-6)14-47-22-23(33)32(18)15-48-35(43,28(41)45-7)26(32)30(4,24(22)38)36-20-12-17(31(36,5)52-36)34(42)10-11-46-29(34)51-20/h8,10-11,17-20,22-24,26,29,38,42-43H,9,12-15H2,1-7H3/b16-8+/t17-,18-,19+,20+,22+,23+,24+,26-,29-,30+,31-,32-,33-,34-,35-,36-/m0/s1

> <INCHI_KEY>
MRGZSQRVUFYGPH-PWYXSBMWSA-N

> <FORMULA>
C36H46O16

> <MOLECULAR_WEIGHT>
734.748

> <EXACT_MASS>
734.278585401

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
71.01017694483598

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,11-dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-4,7-dihydroxy-6-[(1R,2S,6S,8R,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0^{2,6}.0^{9,11}]dodec-3-en-9-yl]-6-methyl-14-{[(2E)-2-methylbut-2-enoyl]oxy}-12-(propanoyloxy)-3,9-dioxatetracyclo[6.6.1.0^{1,5}.0^{11,15}]pentadecane-4,11-dicarboxylate

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
0.5683749613333324

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.267823359991453

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.429157691088495

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3961514535955395

> <JCHEM_POLAR_SURFACE_AREA>
215.33999999999995

> <JCHEM_REFRACTIVITY>
170.86580000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,11-dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-4,7-dihydroxy-6-[(1R,2S,6S,8R,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0^{2,6}.0^{9,11}]dodec-3-en-9-yl]-6-methyl-14-{[(2E)-2-methylbut-2-enoyl]oxy}-12-(propanoyloxy)-3,9-dioxatetracyclo[6.6.1.0^{1,5}.0^{11,15}]pentadecane-4,11-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98105  0  0  0  0  0  0  0  0999 V2000
    1.1952    0.3335   -4.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655   -0.5220   -3.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978   -1.7848   -3.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939   -2.6085   -4.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -2.5112   -1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250   -3.7081   -1.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979   -1.6757   -0.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103   -2.2528    0.4332 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1626   -3.0012    0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -2.1004    0.6778 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6322   -1.6524   -0.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177   -1.5999   -1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069   -1.7964   -0.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -1.2513   -2.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -2.4582   -3.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432   -0.9208    1.6552 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4918   -1.4036    3.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -1.2948    4.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285   -1.9583    3.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478   -2.4145    4.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183    0.3318    1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    1.4942    1.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570    1.0388    2.1015 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8915    1.9720    1.5093 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1449    2.1694    0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    1.3842    1.7433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7951    1.5770    3.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716    2.2936    1.0101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7630    1.6150    0.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596    2.2923   -0.4477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6115    1.4265   -1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    3.7168   -0.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5894    4.5411    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554    3.7441    1.4620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0490    3.9053    2.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104    4.3051    1.1680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3522    3.6566    1.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7139    2.8931    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9968    3.0487   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401    4.0567   -0.3742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3188    5.2323   -1.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492   -0.1654    1.2577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8116   -1.0264    1.8625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5606   -0.3500    2.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243   -1.5520    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438   -1.4701    0.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -2.1484   -0.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   -2.7040   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -2.1254    2.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -1.7654    2.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -1.0902    1.4927 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8911   -0.2801    1.3973 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5512    1.2131   -4.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349   -0.1770   -5.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    0.6792   -4.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100   -0.0216   -2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -3.4559   -4.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0119   -2.0475   -5.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.9863    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144   -3.5603    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -3.7418   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -2.7460    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579   -0.8834   -2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617   -0.4244   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189   -2.8417   -3.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3311   -3.2705   -3.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6479   -2.1967   -4.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -2.8341    4.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0343   -1.5796    5.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518   -3.1997    4.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120    0.3578    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    0.4927    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558    0.9588    3.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    2.9661    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    2.4265    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567    1.6821    3.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    2.5035    3.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    0.7800    3.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236    1.4214   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065    1.7913   -2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717    0.3994   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    3.9836   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    4.5058   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988    5.5873    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    4.0653    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637    5.3764    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5636    2.2506    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570    2.5348   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2584    5.4019   -0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639   -0.1228    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884   -0.6362    2.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461   -3.4684   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271   -1.9157   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277   -3.1774   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -1.1198    3.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350   -2.6797    3.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -0.0116    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  1
 26 24  1  0
  9 10  1  0
 16 21  1  0
  9  8  1  0
 24 25  1  0
 28 26  1  6
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 43 49  1  0
 49 50  1  0
 21 22  1  0
 42 91  1  6
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 52 23  1  0
 19 20  1  0
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 17 18  2  0
 42 26  1  0
 14 15  1  0
  8  7  1  0
  3  4  1  0
 10 16  1  0
  2  1  1  0
 11 12  1  0
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 45 46  2  0
 12 14  1  0
 45 47  1  0
 51  8  1  0
 47 48  1  0
 12 13  2  0
 42 43  1  0
  7  5  1  0
 45 43  1  0
 34 28  1  0
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 32 33  1  0
  5  6  2  0
 30 29  1  0
 29 28  1  0
 40 36  1  0
 51 52  1  0
  5  3  1  0
 23 24  1  0
 10 11  1  0
 23 22  1  0
 36 37  1  0
 37 38  1  0
 39 38  2  0
 39 40  1  0
 34 35  1  0
 36 35  1  0
  3  2  2  0
 30 31  1  6
 16 17  1  1
 40 41  1  6
  9 61  1  0
  9 62  1  0
 10 63  1  1
  8 60  1  6
 23 74  1  1
 21 72  1  0
 21 73  1  0
 50 96  1  0
 50 97  1  0
 14 64  1  0
 14 65  1  0
  2 56  1  0
 27 77  1  0
 27 78  1  0
 27 79  1  0
 24 75  1  1
 25 76  1  0
 20 69  1  0
 20 70  1  0
 20 71  1  0
 15 66  1  0
 15 67  1  0
 15 68  1  0
  4 57  1  0
  4 58  1  0
  4 59  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
 44 92  1  0
 48 93  1  0
 48 94  1  0
 48 95  1  0
 34 86  1  1
 32 83  1  6
 33 84  1  0
 33 85  1  0
 36 87  1  6
 38 88  1  0
 39 89  1  0
 31 80  1  0
 31 81  1  0
 31 82  1  0
 41 90  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       1.195   0.334  -4.543  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.065  -0.522  -3.324  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.598  -1.785  -3.242  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.094  -2.608  -4.392  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.556  -2.511  -1.931  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.325  -3.708  -1.841  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.798  -1.676  -0.891  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.810  -2.253   0.433  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.163  -3.001   0.659  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.426  -2.100   0.678  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.632  -1.652  -0.682  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.918  -1.600  -1.126  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.907  -1.796  -0.436  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.955  -1.251  -2.590  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.618  -2.458  -3.442  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.243  -0.921   1.655  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.492  -1.404   3.081  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.695  -1.295   4.001  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.729  -1.958   3.203  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.048  -2.414   4.520  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.118   0.332   1.477  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.299   1.494   1.819  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.957   1.039   2.102  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.892   1.972   1.509  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.145   2.169   0.112  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.548   1.384   1.743  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.795   1.577   3.278  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.572   2.294   1.010  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.763   1.615   0.593  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.060   2.292  -0.448  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.611   1.427  -1.568  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.494   3.717  -0.762  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.589   4.541   0.166  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.755   3.744   1.462  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.049   3.905   2.046  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.110   4.305   1.168  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.352   3.657   1.561  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.714   2.893   0.471  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.997   3.049  -0.637  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.940   4.057  -0.374  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.319   5.232  -1.118  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.649  -0.165   1.258  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.812  -1.026   1.863  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.561  -0.350   2.858  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.824  -1.552   0.794  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.044  -1.470   0.934  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.213  -2.148  -0.264  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.115  -2.704  -1.220  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.180  -2.125   2.544  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.188  -1.765   2.788  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.609  -1.090   1.493  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.891  -0.280   1.397  0.00  0.00           C+0
HETATM   53  H   UNK     0       0.551   1.213  -4.446  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.935  -0.177  -5.471  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.230   0.679  -4.637  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.410  -0.022  -2.418  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.764  -3.456  -4.573  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.906  -2.998  -4.172  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.012  -2.047  -5.325  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.000  -2.986   0.508  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.114  -3.560   1.599  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.294  -3.742  -0.140  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.263  -2.746   0.969  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.958  -0.883  -2.830  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.262  -0.424  -2.779  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.619  -2.842  -3.211  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.331  -3.271  -3.267  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.648  -2.197  -4.504  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.057  -2.834   4.497  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.034  -1.580   5.227  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.352  -3.200   4.831  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.012   0.358   2.108  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.433   0.493   0.443  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.856   0.959   3.187  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.000   2.966   1.958  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.087   2.426   0.057  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.857   1.682   3.522  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.338   2.503   3.647  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.372   0.780   3.886  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.524   1.421  -1.649  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.006   1.791  -2.522  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.972   0.399  -1.468  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.290   3.984  -1.806  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.550   4.506  -0.181  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.899   5.587   0.253  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.013   4.065   2.195  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.264   5.376   1.349  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.564   2.251   0.636  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.157   2.535  -1.571  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.258   5.402  -0.922  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.764  -0.123   0.178  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.488  -0.636   2.747  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.746  -3.468  -0.756  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.727  -1.916  -1.670  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.528  -3.177  -2.011  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.228  -1.120   3.665  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.735  -2.680   3.028  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.945  -0.012   0.328  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3   56                                                  
CONECT    3    4    5    2                                                  
CONECT    4    3   57   58   59                                             
CONECT    5    7    6    3                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    9    7   51   60                                             
CONECT    9   10    8   61   62                                             
CONECT   10    9   16   11   63                                             
CONECT   11   12   10                                                       
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   15   12   64   65                                             
CONECT   15   14   66   67   68                                             
CONECT   16   21   10   52   17                                             
CONECT   17   19   18   16                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   69   70   71                                             
CONECT   21   16   22   72   73                                             
CONECT   22   21   23                                                       
CONECT   23   52   24   22   74                                             
CONECT   24   26   25   23   75                                             
CONECT   25   24   76                                                       
CONECT   26   27   24   28   42                                             
CONECT   27   26   77   78   79                                             
CONECT   28   26   34   30   29                                             
CONECT   29   30   28                                                       
CONECT   30   28   32   29   31                                             
CONECT   31   30   80   81   82                                             
CONECT   32   40   30   33   83                                             
CONECT   33   34   32   84   85                                             
CONECT   34   28   33   35   86                                             
CONECT   35   34   36                                                       
CONECT   36   40   37   35   87                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   88                                                  
CONECT   39   38   40   89                                                  
CONECT   40   32   36   39   41                                             
CONECT   41   40   90                                                       
CONECT   42   51   91   26   43                                             
CONECT   43   49   44   42   45                                             
CONECT   44   43   92                                                       
CONECT   45   46   47   43                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   93   94   95                                             
CONECT   49   43   50                                                       
CONECT   50   51   49   96   97                                             
CONECT   51   50   42    8   52                                             
CONECT   52   23   98   16   51                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   14                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   36                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   44                                                            
CONECT   93   48                                                            
CONECT   94   48                                                            
CONECT   95   48                                                            
CONECT   96   50                                                            
CONECT   97   50                                                            
CONECT   98   52                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  210    0
END

RDKit          3D

98105  0  0  0  0  0  0  0  0999 V2000
    1.1952    0.3335   -4.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655   -0.5220   -3.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978   -1.7848   -3.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939   -2.6085   -4.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -2.5112   -1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250   -3.7081   -1.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979   -1.6757   -0.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103   -2.2528    0.4332 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1626   -3.0012    0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -2.1004    0.6778 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6322   -1.6524   -0.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177   -1.5999   -1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069   -1.7964   -0.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -1.2513   -2.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -2.4582   -3.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432   -0.9208    1.6552 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4918   -1.4036    3.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -1.2948    4.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285   -1.9583    3.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478   -2.4145    4.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183    0.3318    1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    1.4942    1.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570    1.0388    2.1015 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8915    1.9720    1.5093 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1449    2.1694    0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    1.3842    1.7433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7951    1.5770    3.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716    2.2936    1.0101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7630    1.6150    0.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596    2.2923   -0.4477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6115    1.4265   -1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    3.7168   -0.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5894    4.5411    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554    3.7441    1.4620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0490    3.9053    2.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104    4.3051    1.1680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3522    3.6566    1.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7139    2.8931    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9968    3.0487   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401    4.0567   -0.3742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3188    5.2323   -1.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492   -0.1654    1.2577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8116   -1.0264    1.8625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5606   -0.3500    2.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243   -1.5520    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438   -1.4701    0.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -2.1484   -0.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   -2.7040   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -2.1254    2.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -1.7654    2.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -1.0902    1.4927 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8911   -0.2801    1.3973 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5512    1.2131   -4.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349   -0.1770   -5.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    0.6792   -4.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100   -0.0216   -2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -3.4559   -4.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -2.9984   -4.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119   -2.0475   -5.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.9863    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144   -3.5603    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -3.7418   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -2.7460    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579   -0.8834   -2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617   -0.4244   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189   -2.8417   -3.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3311   -3.2705   -3.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6479   -2.1967   -4.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -2.8341    4.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0343   -1.5796    5.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518   -3.1997    4.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120    0.3578    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    0.4927    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558    0.9588    3.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    2.9661    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    2.4265    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567    1.6821    3.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    2.5035    3.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    0.7800    3.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236    1.4214   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065    1.7913   -2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717    0.3994   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    3.9836   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    4.5058   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988    5.5873    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    4.0653    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637    5.3764    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5636    2.2506    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570    2.5348   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2584    5.4019   -0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639   -0.1228    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884   -0.6362    2.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461   -3.4684   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271   -1.9157   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277   -3.1774   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -1.1198    3.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350   -2.6797    3.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -0.0116    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  1
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  9 10  1  0
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  8  7  1  0
  3  4  1  0
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  2  1  1  0
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  3  2  2  0
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 31 82  1  0
 41 90  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₆O₁₆

Average Mass

734.7480 Da

Monoisotopic Mass

734.27859 Da

IUPAC Name

4,11-dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-4,7-dihydroxy-6-[(1R,2S,6S,8R,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0^{2,6}.0^{9,11}]dodec-3-en-9-yl]-6-methyl-14-{[(2E)-2-methylbut-2-enoyl]oxy}-12-(propanoyloxy)-3,9-dioxatetracyclo[6.6.1.0^{1,5}.0^{11,15}]pentadecane-4,11-dicarboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@]2([H])OC([H])([H])[C@@]3(C(=O)OC([H])([H])[H])[C@@]2([H])[C@]2(C([H])([H])O[C@](O[H])(C(=O)OC([H])([H])[H])[C@@]2([H])[C@]1(C([H])([H])[H])[C@]12O[C@@]1(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]2([H])O[C@]2([H])OC([H])=C([H])[C@]12O[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[C@@]3([H])OC(=O)C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H46O16/c1-8-16(3)25(39)50-18-13-19(49-21(37)9-2)33(27(40)44-6)14-47-22-23(33)32(18)15-48-35(43,28(41)45-7)26(32)30(4,24(22)38)36-20-12-17(31(36,5)52-36)34(42)10-11-46-29(34)51-20/h8,10-11,17-20,22-24,26,29,38,42-43H,9,12-15H2,1-7H3/b16-8+/t17-,18-,19+,20+,22+,23+,24+,26-,29-,30+,31-,32-,33-,34-,35-,36-/m0/s1

InChI Key

MRGZSQRVUFYGPH-PWYXSBMWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Turraea pubescens	JEOL database	Yuan, C. -M., et al, J. Nat. Prod. 76, 1166 (2013)

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	1.38	ALOGPS
logP	0.57	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.43	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	215.34 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	170.87 m³·mol⁻¹	ChemAxon
Polarizability	71.01 Å³	ChemAxon
Number of Rings	8	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

Yuan, C. -M., et al. (2013). Yuan, C. -M., et al, J. Nat. Prod. 76, 1166 (2013). J. Nat. Prod..

Showing NP-Card for turrapubin K (NP0043475)

MOL for NP0043475 (turrapubin K)

3D MOL for NP0043475 (turrapubin K)

3D SDF for NP0043475 (turrapubin K)

3D-SDF for NP0043475 (turrapubin K)

PDB for NP0043475 (turrapubin K)

3D PDB for NP0043475 (turrapubin K)

SMILES for NP0043475 (turrapubin K)

INCHI for NP0043475 (turrapubin K)

Structure for NP0043475 (turrapubin K)

3D Structure for NP0043475 (turrapubin K)