NP-MRD: Showing NP-Card for triptersinine K (NP0043141)

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Record Information

Version

1.0

Created at

2021-06-21 00:37:53 UTC

Updated at

2021-06-30 00:18:40 UTC

NP-MRD ID

NP0043141

Secondary Accession Numbers

None

Natural Product Identification

Common Name

triptersinine K

Provided By

JEOL Database JEOL Logo

Description

Triptersinin K belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. triptersinine K is found in Tripterygium wilfordii. It was first documented in 2021 (PMID: 34130366). Based on a literature review very few articles have been published on Triptersinin K (PMID: 34129355) (PMID: 34129348) (PMID: 34130341) (PMID: 34130137) (PMID: 34129963) (PMID: 34129919).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102373D          

 81 85  0  0  0  0            999 V2000
   -2.1178   -3.6926   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550   -2.3264   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -2.0234   -2.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415   -1.4843   -0.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -0.1536   -0.8885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3465    0.7744    0.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1474    0.2637    0.0218 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4881   -0.3265   -1.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994   -0.2838   -1.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    0.2339   -0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -0.9089   -2.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460   -0.9686   -3.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653   -1.6564   -4.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -2.0318   -4.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -1.5809   -3.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -0.7078    1.1819 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1735   -2.0604    0.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8575   -0.3571    2.5301 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.3588   -0.4247    3.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502   -1.6604    4.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998   -1.5465    5.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -2.7121    3.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269    0.9407    1.5263 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9342    4.1955   -1.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    2.8949   -3.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    1.7667   -4.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0386    3.2188   -5.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    3.7492   -4.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7172   -0.9611    6.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2994    1.2343    4.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370    0.6846    5.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    2.6595    3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492    1.6415    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    1.0188    3.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    1.3014    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781   -0.1593    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 22 23  1  0  0  0  0
 15 11  2  0  0  0  0
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 16 21  1  0  0  0  0
  6  5  1  6  0  0  0
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 42 43  2  0  0  0  0
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 29 28  1  0  0  0  0
 11 12  1  0  0  0  0
 29 30  1  1  0  0  0
 43 44  1  0  0  0  0
  5  4  1  0  0  0  0
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 16  7  1  0  0  0  0
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  6  7  1  0  0  0  0
  2  3  2  0  0  0  0
  6 27  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 17 18  1  0  0  0  0
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 12 13  2  0  0  0  0
 18 20  2  0  0  0  0
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M  END

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
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    3.0315   -0.9089   -2.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3375    1.3014    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781   -0.1593    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    0.7162    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    2.5046    3.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263    3.4369    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912    3.7452    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    3.8886   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    2.3633   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714    2.8389   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    0.8824   -4.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030    1.4592   -6.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    4.7220   -4.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 14 15  1  0
 16 17  1  0
 22 23  1  0
 15 11  2  0
 32 34  1  1
 39 40  2  0
 37 38  1  0
 16 21  1  0
  6  5  1  6
 39 41  1  0
 21 29  1  0
 42 43  2  0
 27 28  1  1
 29 28  1  0
 11 12  1  0
 29 30  1  1
 43 44  1  0
  5  4  1  0
 29 31  1  0
 16  7  1  0
 32 33  1  0
 21 22  1  0
  4  2  1  0
 22 27  1  0
  2  1  1  0
  6  7  1  0
  2  3  2  0
  6 27  1  0
 38 39  1  0
 44 45  1  0
  7  8  1  0
 45 41  2  0
  8  9  1  0
 41 42  1  0
  9 10  2  0
  9 11  1  0
 17 18  1  0
 18 19  1  0
 12 13  2  0
 18 20  2  0
 13 14  1  0
 23 24  1  0
  6 37  1  0
 24 26  2  0
 27 32  1  0
 24 25  1  0
 42 79  1  0
 43 80  1  0
 45 81  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 12 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  1
 21 59  1  1
 22 60  1  6
  7 51  1  1
 35 74  1  0
 35 75  1  0
 36 76  1  0
 36 77  1  0
 37 78  1  1
 34 73  1  0
  5 49  1  0
  5 50  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
M  END


  Mrv1652306212102373D          

 81 85  0  0  0  0            999 V2000
   -2.1178   -3.6926   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550   -2.3264   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -2.0234   -2.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415   -1.4843   -0.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -0.1536   -0.8885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3465    0.7744    0.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1474    0.2637    0.0218 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4881   -0.3265   -1.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994   -0.2838   -1.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    0.2339   -0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -0.9089   -2.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460   -0.9686   -3.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653   -1.6564   -4.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -2.0318   -4.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -1.5809   -3.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -0.7078    1.1819 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1735   -2.0604    0.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602   -3.0538    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504   -4.3919    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   -2.8840    2.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -0.3571    2.5301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6539   -0.3869    2.3045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3588   -0.4247    3.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502   -1.6604    4.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998   -1.5465    5.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -2.7121    3.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269    0.9407    1.5263 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1667    1.8582    2.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    1.0952    2.9765 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7577    1.3463    4.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    1.6189    2.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019    1.6791    1.6824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4409    0.8350    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674    2.0762    3.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2178    3.0033    0.8889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7321    2.8847   -0.5477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3592    2.2057   -0.6368 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0141    2.0969   -2.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789    3.1555   -2.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    4.1955   -1.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    2.8949   -3.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    1.7667   -4.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    2.0120   -5.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    3.2188   -5.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    3.7492   -4.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653   -4.2381   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -4.2316   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744   -3.6176    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -0.2098   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2201    0.2505   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630    1.1613    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2039   -0.5513   -3.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512   -1.9468   -5.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523   -1.8098   -3.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -0.6745    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910   -5.1756    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -4.4655   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -4.5353    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653   -1.0611    3.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -1.2448    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613   -2.5456    5.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -1.0814    5.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172   -0.9611    6.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    2.3825    4.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    1.2343    4.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370    0.6846    5.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    2.6595    3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492    1.6415    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    1.0188    3.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    1.3014    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781   -0.1593    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    0.7162    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    2.5046    3.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263    3.4369    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912    3.7452    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    3.8886   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    2.3633   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714    2.8389   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    0.8824   -4.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030    1.4592   -6.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    4.7220   -4.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 22 23  1  0  0  0  0
 15 11  2  0  0  0  0
 32 34  1  1  0  0  0
 39 40  2  0  0  0  0
 37 38  1  0  0  0  0
 16 21  1  0  0  0  0
  6  5  1  6  0  0  0
 39 41  1  0  0  0  0
 21 29  1  0  0  0  0
 42 43  2  0  0  0  0
 27 28  1  1  0  0  0
 29 28  1  0  0  0  0
 11 12  1  0  0  0  0
 29 30  1  1  0  0  0
 43 44  1  0  0  0  0
  5  4  1  0  0  0  0
 29 31  1  0  0  0  0
 16  7  1  0  0  0  0
 32 33  1  0  0  0  0
 21 22  1  0  0  0  0
  4  2  1  0  0  0  0
 22 27  1  0  0  0  0
  2  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  3  2  0  0  0  0
  6 27  1  0  0  0  0
 38 39  1  0  0  0  0
 44 45  1  0  0  0  0
  7  8  1  0  0  0  0
 45 41  2  0  0  0  0
  8  9  1  0  0  0  0
 41 42  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 13  2  0  0  0  0
 18 20  2  0  0  0  0
 13 14  1  0  0  0  0
 23 24  1  0  0  0  0
  6 37  1  0  0  0  0
 24 26  2  0  0  0  0
 27 32  1  0  0  0  0
 24 25  1  0  0  0  0
 42 79  1  0  0  0  0
 43 80  1  0  0  0  0
 45 81  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  1  0  0  0
 21 59  1  1  0  0  0
 22 60  1  6  0  0  0
  7 51  1  1  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 37 78  1  1  0  0  0
 34 73  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043141

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C2=C([H])OC([H])=C2[H])[C@@]2(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C3=C([H])OC([H])=C3[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]12OC3(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H36O14/c1-16(32)40-15-30-21(43-26(35)19-8-11-38-13-19)7-10-29(6,37)31(30)24(42-18(3)34)22(28(4,5)45-31)23(41-17(2)33)25(30)44-27(36)20-9-12-39-14-20/h8-9,11-14,21-25,37H,7,10,15H2,1-6H3/t21-,22+,23+,24+,25+,29-,30-,31-/m0/s1

> <INCHI_KEY>
KTFFOTYEMQOLKB-HQRXZHMLSA-N

> <FORMULA>
C31H36O14

> <MOLECULAR_WEIGHT>
632.615

> <EXACT_MASS>
632.210505839

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
61.40440122659521

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,6S,7S,8R,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-3-carboxylate

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
1.8053338436666666

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.754494358777904

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7653542971751994

> <JCHEM_POLAR_SURFACE_AREA>
187.24

> <JCHEM_REFRACTIVITY>
147.2475

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6S,7S,8R,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
   -2.1178   -3.6926   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550   -2.3264   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -2.0234   -2.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415   -1.4843   -0.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -0.1536   -0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465    0.7744    0.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1474    0.2637    0.0218 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4881   -0.3265   -1.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994   -0.2838   -1.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    0.2339   -0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -0.9089   -2.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460   -0.9686   -3.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653   -1.6564   -4.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -2.0318   -4.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -1.5809   -3.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -0.7078    1.1819 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1735   -2.0604    0.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602   -3.0538    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504   -4.3919    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   -2.8840    2.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -0.3571    2.5301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6539   -0.3869    2.3045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3588   -0.4247    3.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502   -1.6604    4.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998   -1.5465    5.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -2.7121    3.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269    0.9407    1.5263 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1667    1.8582    2.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    1.0952    2.9765 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7577    1.3463    4.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    1.6189    2.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019    1.6791    1.6824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4409    0.8350    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674    2.0762    3.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2178    3.0033    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    2.8847   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592    2.2057   -0.6368 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0141    2.0969   -2.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789    3.1555   -2.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    4.1955   -1.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    2.8949   -3.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    1.7667   -4.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    2.0120   -5.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    3.2188   -5.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    3.7492   -4.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653   -4.2381   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -4.2316   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744   -3.6176    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -0.2098   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2201    0.2505   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630    1.1613    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2039   -0.5513   -3.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512   -1.9468   -5.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523   -1.8098   -3.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -0.6745    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910   -5.1756    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -4.4655   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -4.5353    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653   -1.0611    3.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -1.2448    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613   -2.5456    5.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -1.0814    5.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172   -0.9611    6.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    2.3825    4.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    1.2343    4.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370    0.6846    5.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    2.6595    3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492    1.6415    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    1.0188    3.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    1.3014    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781   -0.1593    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    0.7162    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    2.5046    3.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263    3.4369    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912    3.7452    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    3.8886   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    2.3633   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714    2.8389   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    0.8824   -4.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030    1.4592   -6.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    4.7220   -4.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 14 15  1  0
 16 17  1  0
 22 23  1  0
 15 11  2  0
 32 34  1  1
 39 40  2  0
 37 38  1  0
 16 21  1  0
  6  5  1  6
 39 41  1  0
 21 29  1  0
 42 43  2  0
 27 28  1  1
 29 28  1  0
 11 12  1  0
 29 30  1  1
 43 44  1  0
  5  4  1  0
 29 31  1  0
 16  7  1  0
 32 33  1  0
 21 22  1  0
  4  2  1  0
 22 27  1  0
  2  1  1  0
  6  7  1  0
  2  3  2  0
  6 27  1  0
 38 39  1  0
 44 45  1  0
  7  8  1  0
 45 41  2  0
  8  9  1  0
 41 42  1  0
  9 10  2  0
  9 11  1  0
 17 18  1  0
 18 19  1  0
 12 13  2  0
 18 20  2  0
 13 14  1  0
 23 24  1  0
  6 37  1  0
 24 26  2  0
 27 32  1  0
 24 25  1  0
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 43 80  1  0
 45 81  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 12 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  1
 21 59  1  1
 22 60  1  6
  7 51  1  1
 35 74  1  0
 35 75  1  0
 36 76  1  0
 36 77  1  0
 37 78  1  1
 34 73  1  0
  5 49  1  0
  5 50  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 25 61  1  0
 25 62  1  0
 25 63  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      -2.118  -3.693  -0.580  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.055  -2.326  -1.189  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.552  -2.023  -2.264  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.341  -1.484  -0.390  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.218  -0.154  -0.889  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.347   0.774   0.021  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.147   0.264   0.022  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.488  -0.327  -1.255  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.799  -0.284  -1.626  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.686   0.234  -0.959  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.031  -0.909  -2.910  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.246  -0.969  -3.653  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.965  -1.656  -4.810  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.661  -2.032  -4.831  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.102  -1.581  -3.679  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.534  -0.708   1.182  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.174  -2.060   0.811  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.860  -3.054   1.443  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.350  -4.392   1.009  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.755  -2.884   2.259  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.858  -0.357   2.530  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.654  -0.387   2.305  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.359  -0.425   3.553  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.550  -1.660   4.091  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.300  -1.547   5.382  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.167  -2.712   3.598  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.827   0.941   1.526  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.167   1.858   2.167  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.091   1.095   2.977  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.758   1.346   4.462  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.522   1.619   2.785  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.202   1.679   1.682  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.441   0.835   1.370  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.367   2.076   3.060  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.218   3.003   0.889  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.732   2.885  -0.548  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.359   2.206  -0.637  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.014   2.097  -2.026  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.679   3.155  -2.576  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.934   4.196  -1.984  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.070   2.895  -3.945  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.804   1.767  -4.774  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.419   2.012  -5.979  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.039   3.219  -5.955  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.823   3.749  -4.724  0.00  0.00           C+0
HETATM   46  H   UNK     0      -2.965  -4.238  -1.004  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.193  -4.232  -0.794  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.274  -3.618   0.500  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.790  -0.210  -1.897  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.220   0.251  -1.023  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.763   1.161   0.127  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.204  -0.551  -3.372  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.551  -1.947  -5.671  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.052  -1.810  -3.553  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.626  -0.675   1.288  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.991  -5.176   1.423  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.381  -4.465  -0.082  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.332  -4.535   1.377  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.165  -1.061   3.310  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.992  -1.245   1.733  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.461  -2.546   5.796  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.273  -1.081   5.205  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.717  -0.961   6.097  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.990   2.382   4.737  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.299   1.234   4.703  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.337   0.685   5.114  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.601   2.660   3.122  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.849   1.642   1.746  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.240   1.019   3.354  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.338   1.301   1.798  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.378  -0.159   1.822  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.631   0.716   0.304  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.528   2.505   3.316  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.226   3.437   0.902  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.591   3.745   1.404  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.670   3.889  -0.987  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.471   2.363  -1.165  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.371   2.839  -0.116  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.235   0.882  -4.522  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.503   1.459  -6.904  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.263   4.722  -4.550  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   49   50                                             
CONECT    6    5    7   27   37                                             
CONECT    7   16    6    8   51                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11   15   12    9                                                  
CONECT   12   11   13   52                                                  
CONECT   13   12   14   53                                                  
CONECT   14   15   13                                                       
CONECT   15   14   11   54                                                  
CONECT   16   17   21    7   55                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   56   57   58                                             
CONECT   20   18                                                            
CONECT   21   16   29   22   59                                             
CONECT   22   23   21   27   60                                             
CONECT   23   22   24                                                       
CONECT   24   23   26   25                                                  
CONECT   25   24   61   62   63                                             
CONECT   26   24                                                            
CONECT   27   28   22    6   32                                             
CONECT   28   27   29                                                       
CONECT   29   21   28   30   31                                             
CONECT   30   29   64   65   66                                             
CONECT   31   29   67   68   69                                             
CONECT   32   35   34   33   27                                             
CONECT   33   32   70   71   72                                             
CONECT   34   32   73                                                       
CONECT   35   32   36   74   75                                             
CONECT   36   35   37   76   77                                             
CONECT   37   36   38    6   78                                             
CONECT   38   37   39                                                       
CONECT   39   40   41   38                                                  
CONECT   40   39                                                            
CONECT   41   39   45   42                                                  
CONECT   42   43   41   79                                                  
CONECT   43   42   44   80                                                  
CONECT   44   43   45                                                       
CONECT   45   44   41   81                                                  
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    7                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   42                                                            
CONECT   80   43                                                            
CONECT   81   45                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

RDKit          3D

81 85  0  0  0  0  0  0  0  0999 V2000
   -2.1178   -3.6926   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550   -2.3264   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -2.0234   -2.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415   -1.4843   -0.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -0.1536   -0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465    0.7744    0.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1474    0.2637    0.0218 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4881   -0.3265   -1.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994   -0.2838   -1.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    0.2339   -0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -0.9089   -2.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460   -0.9686   -3.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653   -1.6564   -4.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -2.0318   -4.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -1.5809   -3.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -0.7078    1.1819 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1735   -2.0604    0.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602   -3.0538    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504   -4.3919    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   -2.8840    2.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -0.3571    2.5301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6539   -0.3869    2.3045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3588   -0.4247    3.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502   -1.6604    4.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998   -1.5465    5.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -2.7121    3.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269    0.9407    1.5263 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1667    1.8582    2.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    1.0952    2.9765 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7577    1.3463    4.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    1.6189    2.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019    1.6791    1.6824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4409    0.8350    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674    2.0762    3.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2178    3.0033    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    2.8847   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592    2.2057   -0.6368 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0141    2.0969   -2.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789    3.1555   -2.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    4.1955   -1.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    2.8949   -3.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    1.7667   -4.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    2.0120   -5.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    3.2188   -5.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    3.7492   -4.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653   -4.2381   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -4.2316   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744   -3.6176    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -0.2098   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2201    0.2505   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630    1.1613    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2039   -0.5513   -3.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512   -1.9468   -5.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523   -1.8098   -3.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -0.6745    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910   -5.1756    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -4.4655   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -4.5353    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653   -1.0611    3.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -1.2448    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613   -2.5456    5.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -1.0814    5.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172   -0.9611    6.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    2.3825    4.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    1.2343    4.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370    0.6846    5.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    2.6595    3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492    1.6415    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    1.0188    3.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    1.3014    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781   -0.1593    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    0.7162    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    2.5046    3.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263    3.4369    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912    3.7452    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    3.8886   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    2.3633   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714    2.8389   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    0.8824   -4.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030    1.4592   -6.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    4.7220   -4.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 14 15  1  0
 16 17  1  0
 22 23  1  0
 15 11  2  0
 32 34  1  1
 39 40  2  0
 37 38  1  0
 16 21  1  0
  6  5  1  6
 39 41  1  0
 21 29  1  0
 42 43  2  0
 27 28  1  1
 29 28  1  0
 11 12  1  0
 29 30  1  1
 43 44  1  0
  5  4  1  0
 29 31  1  0
 16  7  1  0
 32 33  1  0
 21 22  1  0
  4  2  1  0
 22 27  1  0
  2  1  1  0
  6  7  1  0
  2  3  2  0
  6 27  1  0
 38 39  1  0
 44 45  1  0
  7  8  1  0
 45 41  2  0
  8  9  1  0
 41 42  1  0
  9 10  2  0
  9 11  1  0
 17 18  1  0
 18 19  1  0
 12 13  2  0
 18 20  2  0
 13 14  1  0
 23 24  1  0
  6 37  1  0
 24 26  2  0
 27 32  1  0
 24 25  1  0
 42 79  1  0
 43 80  1  0
 45 81  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 12 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  1
 21 59  1  1
 22 60  1  6
  7 51  1  1
 35 74  1  0
 35 75  1  0
 36 76  1  0
 36 77  1  0
 37 78  1  1
 34 73  1  0
  5 49  1  0
  5 50  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₆O₁₄

Average Mass

632.6150 Da

Monoisotopic Mass

632.21051 Da

IUPAC Name

(1S,2S,5S,6S,7S,8R,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-3-carboxylate

Traditional Name

(1S,2S,5S,6S,7S,8R,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C2=C([H])OC([H])=C2[H])[C@@]2(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C3=C([H])OC([H])=C3[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]12OC3(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H36O14/c1-16(32)40-15-30-21(43-26(35)19-8-11-38-13-19)7-10-29(6,37)31(30)24(42-18(3)34)22(28(4,5)45-31)23(41-17(2)33)25(30)44-27(36)20-9-12-39-14-20/h8-9,11-14,21-25,37H,7,10,15H2,1-6H3/t21-,22+,23+,24+,25+,29-,30-,31-/m0/s1

InChI Key

KTFFOTYEMQOLKB-HQRXZHMLSA-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, 125 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
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, 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	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
Tripterygium wilfordii	JEOL database	Wang, C., et al, J. Nat. Prod. 76, 85 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Agarofuran
Sesquiterpenoid
Furoic acid ester
Furoic acid or derivatives
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
Oxepane
Cyclic alcohol
Heteroaromatic compound
Furan
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.7	ALOGPS
logP	1.81	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	13.75	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	187.24 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	147.25 m³·mol⁻¹	ChemAxon
Polarizability	61.4 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00056204

Chemspider ID

29417118

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71524364

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mezzalama M, Guarnaccia V, Martino I, Tabome G, Gullino ML: First report of Fusarium commune causing root and crown rot on maize in Italy. Plant Dis. 2021 Jun 15. doi: 10.1094/PDIS-01-21-0075-PDN. [PubMed:34129355 ]
Ilyas N, Yang YJ, Liu W, Li X, Pu W, Singh RPP, Li Y: First Report of Bacterial Rot Caused by Pantoea endophytica on Tobacco in Liuyang, China. Plant Dis. 2021 Jun 15. doi: 10.1094/PDIS-04-21-0737-PDN. [PubMed:34129348 ]
Khanra D, Mukherjee A, Deshpande S, Khan H, Kathuria S, Kella D, Padmanabhan D: A Network Meta-Analysis Comparing Osteoporotic Fracture among Different Direct Oral Anticoagulants and Vitamin K Antagonists in Patients with Atrial Fibrillation. J Bone Metab. 2021 May;28(2):139-150. doi: 10.11005/jbm.2021.28.2.139. Epub 2021 May 31. [PubMed:34130366 ]
Favaloro EJ, Henry BM, Lippi G: Is Lupus Anticoagulant a Significant Feature of COVID-19? A Critical Appraisal of the Literature. Semin Thromb Hemost. 2021 Jun 15. doi: 10.1055/s-0041-1729856. [PubMed:34130341 ]
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Araklitis G, Baines G, Da Silva AS, Rantell A, Robinson D, Cardozo L: Healthcare professional's choice for surgical management of stress urinary incontinence in a U.K. tertiary hospital. Eur J Obstet Gynecol Reprod Biol. 2021 Aug;263:7-14. doi: 10.1016/j.ejogrb.2021.05.039. Epub 2021 May 24. [PubMed:34129963 ]
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Showing NP-Card for triptersinine K (NP0043141)

MOL for NP0043141 (triptersinine K)

3D MOL for NP0043141 (triptersinine K)

3D SDF for NP0043141 (triptersinine K)

3D-SDF for NP0043141 (triptersinine K)

PDB for NP0043141 (triptersinine K)

3D PDB for NP0043141 (triptersinine K)

SMILES for NP0043141 (triptersinine K)

INCHI for NP0043141 (triptersinine K)

Structure for NP0043141 (triptersinine K)

3D Structure for NP0043141 (triptersinine K)