NP-MRD: Showing NP-Card for sapinsignoid D (NP0036659)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 19:46:25 UTC

Updated at

2021-06-30 00:08:25 UTC

NP-MRD ID

NP0036659

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sapinsignoid D

Provided By

JEOL Database JEOL Logo

Description

sapinsignoid D is found in Sapium insigne. sapinsignoid D was first documented in 2012 (Liu, H. -B., et al.). Based on a literature review very few articles have been published on (1R,2S,6R,10S,11R,12S,13S,15R)-12-[(acetyloxy)methyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]Pentadeca-3,8-dien-13-yl (2E,4E)-tetradeca-2,4-dienoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121463D          

 96 99  0  0  0  0            999 V2000
    9.8957   -7.3807   -2.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7846   -6.3076   -0.9871 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8940   -5.1518   -1.4423 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7849   -4.0746   -0.3619 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8936   -2.9180   -0.8175 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7846   -1.8407    0.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8928   -0.6835   -0.1929 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7839    0.3925    0.8918 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9778    1.6200    0.4546 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5206    1.3261    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355    1.8068    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    1.5200    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557    2.0105    1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    1.7488    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502    2.2654    1.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010    0.8907    0.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    0.5453   -0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4466   -0.4953    0.8871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9620   -0.4091    1.2118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1755   -1.1897    2.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168    1.0574    1.1992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8273    1.8197    2.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464    1.6489   -0.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9110    2.9838   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2361    3.2086   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7255    4.5762   -1.1041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3871    4.4659   -2.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3608    2.2056   -0.4214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0268    0.9587    0.4187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6389   -0.1352   -0.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2267    0.4443    1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3237    0.2009    0.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8806    0.1716    2.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8153   -0.4518    3.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6277    0.6101    2.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0276    1.2666    1.5534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7673    1.6366   -0.5804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1651    0.6160   -1.5499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9875   -0.4734   -2.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    1.1509   -2.4847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7274    1.7664   -3.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    2.2470   -4.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    2.8683   -5.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    2.1872   -4.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9128   -7.7988   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3301   -6.9742   -2.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5368   -8.1973   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7868   -5.9336   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3774   -6.7537   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3034   -4.7120   -2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940   -5.5320   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3754   -4.5146    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7849   -3.6945   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3030   -2.4779   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8937   -3.2982   -1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7847   -1.4610    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3747   -2.2804    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8984   -1.0726   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051   -0.2416   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932    0.7264    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3401   -0.0396    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008    2.0344   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898    2.3975    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    0.7021   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    2.4394    1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    0.8798   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625    2.6564    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160   -1.4921    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -0.4309    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4895   -0.9766    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895   -2.1166    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734   -0.6069    3.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -1.5002    2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    1.9437    1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015    0.9732   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    3.8137   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4286    4.9771   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113    5.3004   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7672    4.0222   -2.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1577    2.7543    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7775    1.8976   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4291   -0.3735   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1049   -1.4507    3.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3608   -0.5524    4.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7205    0.1544    3.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1016    0.5918    3.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1297    2.3313    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    2.6362   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -0.0635   -3.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -0.9730   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -1.2482   -2.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    0.3228   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617    1.9016   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    3.7020   -5.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    3.2508   -6.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    2.1172   -6.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0  0  0  0
 14 13  1  0  0  0  0
 24 25  2  0  0  0  0
 28 25  1  0  0  0  0
 21 23  1  0  0  0  0
  4  3  1  0  0  0  0
  9  8  1  0  0  0  0
  3  2  1  0  0  0  0
 12 11  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  1  0  0  0  0
 21 19  1  0  0  0  0
 23 37  1  0  0  0  0
 37 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 29 36  1  0  0  0  0
 14 16  1  0  0  0  0
  7  6  1  0  0  0  0
 40 41  1  0  0  0  0
 11 10  2  0  0  0  0
 36 35  1  0  0  0  0
 35 33  2  0  0  0  0
 33 31  1  0  0  0  0
 31 29  1  0  0  0  0
 41 42  1  0  0  0  0
 33 34  1  0  0  0  0
  6  5  1  0  0  0  0
 31 32  2  0  0  0  0
 42 44  2  0  0  0  0
 25 26  1  0  0  0  0
 13 12  2  0  0  0  0
 26 27  1  0  0  0  0
 37 38  1  0  0  0  0
 17 38  1  0  0  0  0
 42 43  1  0  0  0  0
 19 20  1  0  0  0  0
 17 16  1  6  0  0  0
 14 15  2  0  0  0  0
 37 88  1  6  0  0  0
 38 40  1  6  0  0  0
 36 87  1  1  0  0  0
 36 21  1  0  0  0  0
 29 30  1  6  0  0  0
 10  9  1  0  0  0  0
 23 75  1  6  0  0  0
 23 24  1  0  0  0  0
 21 22  1  1  0  0  0
  5  4  1  0  0  0  0
 38 39  1  0  0  0  0
 13 67  1  0  0  0  0
 12 66  1  0  0  0  0
 11 65  1  0  0  0  0
 10 64  1  0  0  0  0
  9 62  1  0  0  0  0
  9 63  1  0  0  0  0
  8 60  1  0  0  0  0
  8 61  1  0  0  0  0
  7 58  1  0  0  0  0
  7 59  1  0  0  0  0
  6 56  1  0  0  0  0
  6 57  1  0  0  0  0
  5 54  1  0  0  0  0
  5 55  1  0  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  2 48  1  0  0  0  0
  2 49  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 43 94  1  0  0  0  0
 43 95  1  0  0  0  0
 43 96  1  0  0  0  0
 24 76  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 18 68  1  0  0  0  0
 18 69  1  0  0  0  0
 19 70  1  6  0  0  0
 35 86  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 27 79  1  0  0  0  0
 20 71  1  0  0  0  0
 20 72  1  0  0  0  0
 20 73  1  0  0  0  0
 30 82  1  0  0  0  0
 22 74  1  0  0  0  0
 39 89  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
M  END

     RDKit          3D

 96 99  0  0  0  0  0  0  0  0999 V2000
    9.8957   -7.3807   -2.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7846   -6.3076   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8940   -5.1518   -1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7849   -4.0746   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8936   -2.9180   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7846   -1.8407    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928   -0.6835   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839    0.3925    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    1.6200    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206    1.3261    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355    1.8068    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    1.5200    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557    2.0105    1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    1.7488    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502    2.2654    1.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010    0.8907    0.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    0.5453   -0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4466   -0.4953    0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -0.4091    1.2118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1755   -1.1897    2.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168    1.0574    1.1992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8273    1.8197    2.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464    1.6489   -0.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9110    2.9838   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2361    3.2086   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7255    4.5762   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3871    4.4659   -2.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3608    2.2056   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0268    0.9587    0.4187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6389   -0.1352   -0.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2267    0.4443    1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3237    0.2009    0.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8806    0.1716    2.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8153   -0.4518    3.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6277    0.6101    2.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0276    1.2666    1.5534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7673    1.6366   -0.5804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1651    0.6160   -1.5499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9875   -0.4734   -2.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    1.1509   -2.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274    1.7664   -3.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    2.2470   -4.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    2.8683   -5.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    2.1872   -4.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9128   -7.7988   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3301   -6.9742   -2.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5368   -8.1973   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7868   -5.9336   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3774   -6.7537   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3034   -4.7120   -2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940   -5.5320   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3754   -4.5146    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7849   -3.6945   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3030   -2.4779   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8937   -3.2982   -1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7847   -1.4610    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3747   -2.2804    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8984   -1.0726   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051   -0.2416   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932    0.7264    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3401   -0.0396    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008    2.0344   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898    2.3975    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    0.7021   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    2.4394    1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    0.8798   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625    2.6564    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160   -1.4921    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -0.4309    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4895   -0.9766    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895   -2.1166    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734   -0.6069    3.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -1.5002    2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    1.9437    1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015    0.9732   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    3.8137   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4286    4.9771   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113    5.3004   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7672    4.0222   -2.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1577    2.7543    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7775    1.8976   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4291   -0.3735   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1049   -1.4507    3.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3608   -0.5524    4.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7205    0.1544    3.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1016    0.5918    3.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1297    2.3313    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    2.6362   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -0.0635   -3.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -0.9730   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -1.2482   -2.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    0.3228   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617    1.9016   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    3.7020   -5.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    3.2508   -6.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    2.1172   -6.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 14 13  1  0
 24 25  2  0
 28 25  1  0
 21 23  1  0
  4  3  1  0
  9  8  1  0
  3  2  1  0
 12 11  1  0
  2  1  1  0
  8  7  1  0
 21 19  1  0
 23 37  1  0
 37 17  1  0
 17 18  1  0
 18 19  1  0
 29 36  1  0
 14 16  1  0
  7  6  1  0
 40 41  1  0
 11 10  2  0
 36 35  1  0
 35 33  2  0
 33 31  1  0
 31 29  1  0
 41 42  1  0
 33 34  1  0
  6  5  1  0
 31 32  2  0
 42 44  2  0
 25 26  1  0
 13 12  2  0
 26 27  1  0
 37 38  1  0
 17 38  1  0
 42 43  1  0
 19 20  1  0
 17 16  1  6
 14 15  2  0
 37 88  1  6
 38 40  1  6
 36 87  1  1
 36 21  1  0
 29 30  1  6
 10  9  1  0
 23 75  1  6
 23 24  1  0
 21 22  1  1
  5  4  1  0
 38 39  1  0
 13 67  1  0
 12 66  1  0
 11 65  1  0
 10 64  1  0
  9 62  1  0
  9 63  1  0
  8 60  1  0
  8 61  1  0
  7 58  1  0
  7 59  1  0
  6 56  1  0
  6 57  1  0
  5 54  1  0
  5 55  1  0
  4 52  1  0
  4 53  1  0
  3 50  1  0
  3 51  1  0
  2 48  1  0
  2 49  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
 40 92  1  0
 40 93  1  0
 43 94  1  0
 43 95  1  0
 43 96  1  0
 24 76  1  0
 28 80  1  0
 28 81  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  6
 35 86  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
 30 82  1  0
 22 74  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
M  END


  Mrv1652306202121463D          

 96 99  0  0  0  0            999 V2000
    9.8957   -7.3807   -2.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7846   -6.3076   -0.9871 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8940   -5.1518   -1.4423 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7849   -4.0746   -0.3619 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8936   -2.9180   -0.8175 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7846   -1.8407    0.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8928   -0.6835   -0.1929 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7839    0.3925    0.8918 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9778    1.6200    0.4546 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5206    1.3261    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355    1.8068    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    1.5200    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557    2.0105    1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    1.7488    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502    2.2654    1.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010    0.8907    0.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    0.5453   -0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4466   -0.4953    0.8871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9620   -0.4091    1.2118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1755   -1.1897    2.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168    1.0574    1.1992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8273    1.8197    2.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464    1.6489   -0.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9110    2.9838   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2361    3.2086   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7255    4.5762   -1.1041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3871    4.4659   -2.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3608    2.2056   -0.4214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0268    0.9587    0.4187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6389   -0.1352   -0.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2267    0.4443    1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3237    0.2009    0.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8806    0.1716    2.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8153   -0.4518    3.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6277    0.6101    2.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0276    1.2666    1.5534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7673    1.6366   -0.5804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1651    0.6160   -1.5499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9875   -0.4734   -2.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    1.1509   -2.4847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7274    1.7664   -3.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    2.2470   -4.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    2.8683   -5.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    2.1872   -4.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9128   -7.7988   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3301   -6.9742   -2.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5368   -8.1973   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7868   -5.9336   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3774   -6.7537   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3034   -4.7120   -2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940   -5.5320   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3754   -4.5146    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7849   -3.6945   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3030   -2.4779   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8937   -3.2982   -1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7847   -1.4610    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3747   -2.2804    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8984   -1.0726   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051   -0.2416   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932    0.7264    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3401   -0.0396    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008    2.0344   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898    2.3975    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    0.7021   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    2.4394    1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    0.8798   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625    2.6564    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160   -1.4921    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -0.4309    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4895   -0.9766    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895   -2.1166    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734   -0.6069    3.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -1.5002    2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    1.9437    1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015    0.9732   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    3.8137   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4286    4.9771   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113    5.3004   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7672    4.0222   -2.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1577    2.7543    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7775    1.8976   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4291   -0.3735   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1049   -1.4507    3.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3608   -0.5524    4.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7205    0.1544    3.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1016    0.5918    3.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1297    2.3313    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    2.6362   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -0.0635   -3.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -0.9730   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -1.2482   -2.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    0.3228   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617    1.9016   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    3.7020   -5.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    3.2508   -6.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    2.1172   -6.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0  0  0  0
 14 13  1  0  0  0  0
 24 25  2  0  0  0  0
 28 25  1  0  0  0  0
 21 23  1  0  0  0  0
  4  3  1  0  0  0  0
  9  8  1  0  0  0  0
  3  2  1  0  0  0  0
 12 11  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  1  0  0  0  0
 21 19  1  0  0  0  0
 23 37  1  0  0  0  0
 37 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 29 36  1  0  0  0  0
 14 16  1  0  0  0  0
  7  6  1  0  0  0  0
 40 41  1  0  0  0  0
 11 10  2  0  0  0  0
 36 35  1  0  0  0  0
 35 33  2  0  0  0  0
 33 31  1  0  0  0  0
 31 29  1  0  0  0  0
 41 42  1  0  0  0  0
 33 34  1  0  0  0  0
  6  5  1  0  0  0  0
 31 32  2  0  0  0  0
 42 44  2  0  0  0  0
 25 26  1  0  0  0  0
 13 12  2  0  0  0  0
 26 27  1  0  0  0  0
 37 38  1  0  0  0  0
 17 38  1  0  0  0  0
 42 43  1  0  0  0  0
 19 20  1  0  0  0  0
 17 16  1  6  0  0  0
 14 15  2  0  0  0  0
 37 88  1  6  0  0  0
 38 40  1  6  0  0  0
 36 87  1  1  0  0  0
 36 21  1  0  0  0  0
 29 30  1  6  0  0  0
 10  9  1  0  0  0  0
 23 75  1  6  0  0  0
 23 24  1  0  0  0  0
 21 22  1  1  0  0  0
  5  4  1  0  0  0  0
 38 39  1  0  0  0  0
 13 67  1  0  0  0  0
 12 66  1  0  0  0  0
 11 65  1  0  0  0  0
 10 64  1  0  0  0  0
  9 62  1  0  0  0  0
  9 63  1  0  0  0  0
  8 60  1  0  0  0  0
  8 61  1  0  0  0  0
  7 58  1  0  0  0  0
  7 59  1  0  0  0  0
  6 56  1  0  0  0  0
  6 57  1  0  0  0  0
  5 54  1  0  0  0  0
  5 55  1  0  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  2 48  1  0  0  0  0
  2 49  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 43 94  1  0  0  0  0
 43 95  1  0  0  0  0
 43 96  1  0  0  0  0
 24 76  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 18 68  1  0  0  0  0
 18 69  1  0  0  0  0
 19 70  1  6  0  0  0
 35 86  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 27 79  1  0  0  0  0
 20 71  1  0  0  0  0
 20 72  1  0  0  0  0
 20 73  1  0  0  0  0
 30 82  1  0  0  0  0
 22 74  1  0  0  0  0
 39 89  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036659

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])[C@@]2([H])[C@@]3([H])[C@@](OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2(O[H])[C@]2([H])C([H])=C(C(=O)[C@@]2(O[H])C1([H])[H])C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H52O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-30(39)44-35-20-25(3)36(42)28(31(35)33(35,5)23-43-26(4)38)19-27(22-37)21-34(41)29(36)18-24(2)32(34)40/h14-19,25,28-29,31,37,41-42H,6-13,20-23H2,1-5H3/b15-14+,17-16+/t25-,28+,29-,31-,33-,34-,35+,36-/m1/s1

> <INCHI_KEY>
PSGHSTOEMIDCGN-RGFYSHHTSA-N

> <FORMULA>
C36H52O8

> <MOLECULAR_WEIGHT>
612.804

> <EXACT_MASS>
612.366218634

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.45828271496757

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,6R,10S,11R,12S,13S,15R)-12-[(acetyloxy)methyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl (2E,4E)-tetradeca-2,4-dienoate

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
5.313970127999998

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.007016129222244

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.574627053315208

> <JCHEM_PKA_STRONGEST_BASIC>
-2.731613267855894

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
172.0402

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6R,10S,11R,12S,13S,15R)-12-[(acetyloxy)methyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl (2E,4E)-tetradeca-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96 99  0  0  0  0  0  0  0  0999 V2000
    9.8957   -7.3807   -2.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7846   -6.3076   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8940   -5.1518   -1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7849   -4.0746   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8936   -2.9180   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7846   -1.8407    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928   -0.6835   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839    0.3925    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    1.6200    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206    1.3261    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355    1.8068    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    1.5200    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557    2.0105    1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    1.7488    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502    2.2654    1.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010    0.8907    0.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    0.5453   -0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4466   -0.4953    0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -0.4091    1.2118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1755   -1.1897    2.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168    1.0574    1.1992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8273    1.8197    2.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464    1.6489   -0.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9110    2.9838   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2361    3.2086   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7255    4.5762   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3871    4.4659   -2.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3608    2.2056   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0268    0.9587    0.4187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6389   -0.1352   -0.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2267    0.4443    1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3237    0.2009    0.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8806    0.1716    2.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8153   -0.4518    3.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6277    0.6101    2.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0276    1.2666    1.5534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7673    1.6366   -0.5804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1651    0.6160   -1.5499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9875   -0.4734   -2.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    1.1509   -2.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274    1.7664   -3.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    2.2470   -4.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    2.8683   -5.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    2.1872   -4.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9128   -7.7988   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3301   -6.9742   -2.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5368   -8.1973   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7868   -5.9336   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3774   -6.7537   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3034   -4.7120   -2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940   -5.5320   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3754   -4.5146    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7849   -3.6945   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3030   -2.4779   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8937   -3.2982   -1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7847   -1.4610    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3747   -2.2804    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8984   -1.0726   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051   -0.2416   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932    0.7264    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3401   -0.0396    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008    2.0344   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898    2.3975    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    0.7021   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    2.4394    1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    0.8798   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625    2.6564    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160   -1.4921    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -0.4309    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4895   -0.9766    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895   -2.1166    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734   -0.6069    3.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -1.5002    2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    1.9437    1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015    0.9732   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    3.8137   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4286    4.9771   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113    5.3004   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7672    4.0222   -2.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1577    2.7543    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7775    1.8976   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4291   -0.3735   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1049   -1.4507    3.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3608   -0.5524    4.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7205    0.1544    3.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1016    0.5918    3.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1297    2.3313    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    2.6362   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -0.0635   -3.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -0.9730   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -1.2482   -2.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    0.3228   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617    1.9016   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    3.7020   -5.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    3.2508   -6.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    2.1172   -6.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 14 13  1  0
 24 25  2  0
 28 25  1  0
 21 23  1  0
  4  3  1  0
  9  8  1  0
  3  2  1  0
 12 11  1  0
  2  1  1  0
  8  7  1  0
 21 19  1  0
 23 37  1  0
 37 17  1  0
 17 18  1  0
 18 19  1  0
 29 36  1  0
 14 16  1  0
  7  6  1  0
 40 41  1  0
 11 10  2  0
 36 35  1  0
 35 33  2  0
 33 31  1  0
 31 29  1  0
 41 42  1  0
 33 34  1  0
  6  5  1  0
 31 32  2  0
 42 44  2  0
 25 26  1  0
 13 12  2  0
 26 27  1  0
 37 38  1  0
 17 38  1  0
 42 43  1  0
 19 20  1  0
 17 16  1  6
 14 15  2  0
 37 88  1  6
 38 40  1  6
 36 87  1  1
 36 21  1  0
 29 30  1  6
 10  9  1  0
 23 75  1  6
 23 24  1  0
 21 22  1  1
  5  4  1  0
 38 39  1  0
 13 67  1  0
 12 66  1  0
 11 65  1  0
 10 64  1  0
  9 62  1  0
  9 63  1  0
  8 60  1  0
  8 61  1  0
  7 58  1  0
  7 59  1  0
  6 56  1  0
  6 57  1  0
  5 54  1  0
  5 55  1  0
  4 52  1  0
  4 53  1  0
  3 50  1  0
  3 51  1  0
  2 48  1  0
  2 49  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
 40 92  1  0
 40 93  1  0
 43 94  1  0
 43 95  1  0
 43 96  1  0
 24 76  1  0
 28 80  1  0
 28 81  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  6
 35 86  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
 30 82  1  0
 22 74  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       9.896  -7.381  -2.058  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.785  -6.308  -0.987  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.894  -5.152  -1.442  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.785  -4.075  -0.362  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.894  -2.918  -0.818  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.785  -1.841   0.263  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.893  -0.684  -0.193  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.784   0.393   0.892  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.978   1.620   0.455  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.521   1.326   0.228  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.535   1.807   1.001  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.140   1.520   0.757  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.156   2.010   1.525  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.280   1.749   1.310  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.150   2.265   1.998  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.501   0.891   0.282  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.874   0.545  -0.044  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.447  -0.495   0.887  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.962  -0.409   1.212  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.176  -1.190   2.517  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.517   1.057   1.199  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.827   1.820   2.213  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.246   1.649  -0.243  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.911   2.984  -0.543  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.236   3.209  -0.690  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.726   4.576  -1.104  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.387   4.466  -2.354  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.361   2.206  -0.421  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.027   0.959   0.419  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.639  -0.135  -0.420  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.227   0.444   1.202  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.324   0.201   0.716  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.881   0.172   2.610  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.815  -0.452   3.569  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.628   0.610   2.772  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.028   1.267   1.553  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.767   1.637  -0.580  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.165   0.616  -1.550  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.987  -0.473  -2.198  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.087   1.151  -2.485  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.727   1.766  -3.610  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.860   2.247  -4.540  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.616   2.868  -5.674  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.360   2.187  -4.472  0.00  0.00           O+0
HETATM   45  H   UNK     0       8.913  -7.799  -2.298  0.00  0.00           H+0
HETATM   46  H   UNK     0      10.330  -6.974  -2.977  0.00  0.00           H+0
HETATM   47  H   UNK     0      10.537  -8.197  -1.712  0.00  0.00           H+0
HETATM   48  H   UNK     0      10.787  -5.934  -0.748  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.377  -6.754  -0.072  0.00  0.00           H+0
HETATM   50  H   UNK     0       9.303  -4.712  -2.360  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.894  -5.532  -1.685  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.375  -4.515   0.556  0.00  0.00           H+0
HETATM   53  H   UNK     0       9.785  -3.695  -0.120  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.303  -2.478  -1.735  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.894  -3.298  -1.059  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.785  -1.461   0.505  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.375  -2.280   1.180  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.898  -1.073  -0.439  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.305  -0.242  -1.108  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.793   0.726   1.164  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.340  -0.040   1.798  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.401   2.034  -0.469  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.090   2.397   1.221  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.283   0.702  -0.632  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.781   2.439   1.853  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.913   0.880  -0.094  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.363   2.656   2.372  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.216  -1.492   0.490  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.894  -0.431   1.834  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.489  -0.977   0.439  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.590  -2.117   2.517  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.873  -0.607   3.393  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.216  -1.500   2.632  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.885   1.944   1.977  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.702   0.973  -0.972  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.228   3.814  -0.723  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.429   4.977  -0.367  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.911   5.300  -1.212  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.767   4.022  -2.958  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.158   2.754   0.100  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.777   1.898  -1.389  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.429  -0.374  -0.944  0.00  0.00           H+0
HETATM   83  H   UNK     0      -9.105  -1.451   3.228  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.361  -0.552   4.559  0.00  0.00           H+0
HETATM   85  H   UNK     0      -9.720   0.154   3.673  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.102   0.592   3.720  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.130   2.331   1.826  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.343   2.636  -0.564  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.579  -0.064  -3.024  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.678  -0.973  -1.520  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.329  -1.248  -2.606  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.451   0.323  -2.821  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.462   1.902  -1.988  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.219   3.702  -5.304  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.909   3.251  -6.415  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.250   2.117  -6.152  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3    1   48   49                                             
CONECT    3    4    2   50   51                                             
CONECT    4    3    5   52   53                                             
CONECT    5    6    4   54   55                                             
CONECT    6    7    5   56   57                                             
CONECT    7    8    6   58   59                                             
CONECT    8    9    7   60   61                                             
CONECT    9    8   10   62   63                                             
CONECT   10   11    9   64                                                  
CONECT   11   12   10   65                                                  
CONECT   12   11   13   66                                                  
CONECT   13   14   12   67                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   37   18   38   16                                             
CONECT   18   17   19   68   69                                             
CONECT   19   21   18   20   70                                             
CONECT   20   19   71   72   73                                             
CONECT   21   23   19   36   22                                             
CONECT   22   21   74                                                       
CONECT   23   21   37   75   24                                             
CONECT   24   25   23   76                                                  
CONECT   25   24   28   26                                                  
CONECT   26   25   27   77   78                                             
CONECT   27   26   79                                                       
CONECT   28   29   25   80   81                                             
CONECT   29   28   36   31   30                                             
CONECT   30   29   82                                                       
CONECT   31   33   29   32                                                  
CONECT   32   31                                                            
CONECT   33   35   31   34                                                  
CONECT   34   33   83   84   85                                             
CONECT   35   36   33   86                                                  
CONECT   36   29   35   87   21                                             
CONECT   37   23   17   38   88                                             
CONECT   38   37   17   40   39                                             
CONECT   39   38   89   90   91                                             
CONECT   40   41   38   92   93                                             
CONECT   41   40   42                                                       
CONECT   42   41   44   43                                                  
CONECT   43   42   94   95   96                                             
CONECT   44   42                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    2                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61    8                                                            
CONECT   62    9                                                            
CONECT   63    9                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   30                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   43                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  198    0
END

RDKit          3D

96 99  0  0  0  0  0  0  0  0999 V2000
    9.8957   -7.3807   -2.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7846   -6.3076   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8940   -5.1518   -1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7849   -4.0746   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8936   -2.9180   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7846   -1.8407    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928   -0.6835   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839    0.3925    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    1.6200    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206    1.3261    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355    1.8068    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    1.5200    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557    2.0105    1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    1.7488    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502    2.2654    1.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010    0.8907    0.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    0.5453   -0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4466   -0.4953    0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -0.4091    1.2118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1755   -1.1897    2.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168    1.0574    1.1992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8273    1.8197    2.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464    1.6489   -0.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9110    2.9838   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2361    3.2086   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7255    4.5762   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3871    4.4659   -2.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3608    2.2056   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0268    0.9587    0.4187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6389   -0.1352   -0.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2267    0.4443    1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3237    0.2009    0.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8806    0.1716    2.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8153   -0.4518    3.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6277    0.6101    2.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0276    1.2666    1.5534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7673    1.6366   -0.5804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1651    0.6160   -1.5499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9875   -0.4734   -2.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    1.1509   -2.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274    1.7664   -3.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    2.2470   -4.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    2.8683   -5.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    2.1872   -4.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9128   -7.7988   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3301   -6.9742   -2.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5368   -8.1973   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7868   -5.9336   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3774   -6.7537   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3034   -4.7120   -2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940   -5.5320   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3754   -4.5146    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7849   -3.6945   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3030   -2.4779   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8937   -3.2982   -1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7847   -1.4610    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3747   -2.2804    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8984   -1.0726   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051   -0.2416   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932    0.7264    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3401   -0.0396    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008    2.0344   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898    2.3975    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    0.7021   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    2.4394    1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    0.8798   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625    2.6564    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160   -1.4921    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -0.4309    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4895   -0.9766    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895   -2.1166    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734   -0.6069    3.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -1.5002    2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    1.9437    1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015    0.9732   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    3.8137   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4286    4.9771   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113    5.3004   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7672    4.0222   -2.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1577    2.7543    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7775    1.8976   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4291   -0.3735   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1049   -1.4507    3.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3608   -0.5524    4.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7205    0.1544    3.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1016    0.5918    3.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1297    2.3313    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    2.6362   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -0.0635   -3.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -0.9730   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -1.2482   -2.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    0.3228   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617    1.9016   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    3.7020   -5.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    3.2508   -6.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    2.1172   -6.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 14 13  1  0
 24 25  2  0
 28 25  1  0
 21 23  1  0
  4  3  1  0
  9  8  1  0
  3  2  1  0
 12 11  1  0
  2  1  1  0
  8  7  1  0
 21 19  1  0
 23 37  1  0
 37 17  1  0
 17 18  1  0
 18 19  1  0
 29 36  1  0
 14 16  1  0
  7  6  1  0
 40 41  1  0
 11 10  2  0
 36 35  1  0
 35 33  2  0
 33 31  1  0
 31 29  1  0
 41 42  1  0
 33 34  1  0
  6  5  1  0
 31 32  2  0
 42 44  2  0
 25 26  1  0
 13 12  2  0
 26 27  1  0
 37 38  1  0
 17 38  1  0
 42 43  1  0
 19 20  1  0
 17 16  1  6
 14 15  2  0
 37 88  1  6
 38 40  1  6
 36 87  1  1
 36 21  1  0
 29 30  1  6
 10  9  1  0
 23 75  1  6
 23 24  1  0
 21 22  1  1
  5  4  1  0
 38 39  1  0
 13 67  1  0
 12 66  1  0
 11 65  1  0
 10 64  1  0
  9 62  1  0
  9 63  1  0
  8 60  1  0
  8 61  1  0
  7 58  1  0
  7 59  1  0
  6 56  1  0
  6 57  1  0
  5 54  1  0
  5 55  1  0
  4 52  1  0
  4 53  1  0
  3 50  1  0
  3 51  1  0
  2 48  1  0
  2 49  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
 40 92  1  0
 40 93  1  0
 43 94  1  0
 43 95  1  0
 43 96  1  0
 24 76  1  0
 28 80  1  0
 28 81  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  6
 35 86  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
 30 82  1  0
 22 74  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,2S,6R,10S,11R,12S,13S,15R)-12-[(Acetyloxy)methyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0,.0,]pentadeca-3,8-dien-13-yl (2E,4E)-tetradeca-2,4-dienoic acid	Generator

Chemical Formula

C₃₆H₅₂O₈

Average Mass

612.8040 Da

Monoisotopic Mass

612.36622 Da

IUPAC Name

(1R,2S,6R,10S,11R,12S,13S,15R)-12-[(acetyloxy)methyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl (2E,4E)-tetradeca-2,4-dienoate

Traditional Name

(1R,2S,6R,10S,11R,12S,13S,15R)-12-[(acetyloxy)methyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl (2E,4E)-tetradeca-2,4-dienoate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C([H])[C@@]2([H])[C@@]3([H])[C@@](OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2(O[H])[C@]2([H])C([H])=C(C(=O)[C@@]2(O[H])C1([H])[H])C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C36H52O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-30(39)44-35-20-25(3)36(42)28(31(35)33(35,5)23-43-26(4)38)19-27(22-37)21-34(41)29(36)18-24(2)32(34)40/h14-19,25,28-29,31,37,41-42H,6-13,20-23H2,1-5H3/b15-14+,17-16+/t25-,28+,29-,31-,33-,34-,35+,36-/m1/s1

InChI Key

PSGHSTOEMIDCGN-RGFYSHHTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Sapium insigne	JEOL database	Liu, H. -B., et al, J. Nat. Prod. 75, 722 (2012)

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	5.18	ALOGPS
logP	5.31	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	12.57	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	172.04 m³·mol⁻¹	ChemAxon
Polarizability	71.46 Å³	ChemAxon
Number of Rings	4	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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60165199

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu, H. -B., et al. (2012). Liu, H. -B., et al, J. Nat. Prod. 75, 722 (2012). J. Nat. Prod..

Showing NP-Card for sapinsignoid D (NP0036659)

MOL for NP0036659 (sapinsignoid D)

3D MOL for NP0036659 (sapinsignoid D)

3D SDF for NP0036659 (sapinsignoid D)

3D-SDF for NP0036659 (sapinsignoid D)

PDB for NP0036659 (sapinsignoid D)

3D PDB for NP0036659 (sapinsignoid D)

SMILES for NP0036659 (sapinsignoid D)

INCHI for NP0036659 (sapinsignoid D)

Structure for NP0036659 (sapinsignoid D)

3D Structure for NP0036659 (sapinsignoid D)