NP-MRD: Showing NP-Card for trigochinin B (NP0039108)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 21:37:49 UTC

Updated at

2021-06-30 00:12:16 UTC

NP-MRD ID

NP0039108

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trigochinin B

Provided By

JEOL Database JEOL Logo

Description

Trigochinin B belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. trigochinin B is found in Trigonostemon chinensis. trigochinin B was first documented in 2010 (Chen, H.-D., et al.). Based on a literature review very few articles have been published on Trigochinin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123373D          

104109  0  0  0  0            999 V2000
    4.2654   -1.0528    2.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -1.2367    2.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979   -0.3049    3.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708   -2.3908    2.4062 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9514   -3.2446    3.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126   -3.9618    4.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325   -3.9757    3.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094   -4.8153    5.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916   -4.5243    5.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -5.3632    7.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246   -6.4895    7.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440   -6.7791    6.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -5.9430    5.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -3.2739    1.1606 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5490   -4.4225    1.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019   -5.6591    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -6.6998    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915   -5.9086    0.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -2.4843   -0.1728 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7072   -3.4277   -1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -1.6952   -0.4138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0091   -2.6615   -0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -0.9382    0.8752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9106   -0.3031    0.8351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9378   -1.3101    0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258   -1.0549    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -2.1200    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458   -0.1146    2.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    0.7133   -0.3104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9775    1.9007    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090    1.2302   -0.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015    0.3630   -1.8726 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7152    1.1301   -3.1059 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3314    2.5105   -3.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374    3.1037   -4.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    4.5244   -3.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    2.5714   -5.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    0.9273   -3.0557 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0839    2.1964   -2.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -0.0330   -1.8748 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1842   -0.8005   -1.6963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3072    0.0949   -1.7310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1695    0.7926   -2.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934    0.5404   -2.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855   -0.1786   -1.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828    1.3032   -3.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518    1.4848   -3.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4316    2.1972   -4.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8492    2.7252   -5.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    2.5396   -5.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048    1.8279   -4.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -1.8290    2.1549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3209   -2.9295    2.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -3.2804    3.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -4.5252    2.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -2.7014    4.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105   -0.2434    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055   -1.7207    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    0.3754    3.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    0.3140    4.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148   -0.8701    4.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849   -3.6422    5.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829   -5.1329    7.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -7.1393    8.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -7.6536    6.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -6.1742    4.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   -3.6337    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -6.4275    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -7.6590    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -6.8002    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586   -1.7421   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -4.1920   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -3.9372   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270   -2.8887   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -3.1978    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -0.1106    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188    0.2219    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443   -2.8638    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788   -2.6045    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146   -1.6626    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    1.6037    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    2.3697    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509    2.6722   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172    0.6450   -4.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948    4.5506   -3.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    5.0734   -3.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    4.9993   -4.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    0.4143   -3.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    2.7637   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    2.8451   -3.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    1.9518   -2.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    0.5272   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -0.6837   -2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -1.4584   -2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -0.9753   -1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1146    1.0754   -2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4934    2.3390   -4.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4578    3.2784   -6.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0370    2.9442   -6.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    1.6807   -4.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -1.2145    3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -4.5594    1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856   -4.5224    3.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -5.4001    3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  1  0  0  0
 48 49  2  0  0  0  0
 52 53  1  0  0  0  0
 46 44  1  0  0  0  0
 24 25  1  0  0  0  0
 21 23  1  0  0  0  0
 38 39  1  0  0  0  0
 50 51  2  0  0  0  0
 33 34  1  0  0  0  0
 23 24  1  0  0  0  0
 32 31  1  1  0  0  0
 29 31  1  0  0  0  0
 42 43  1  0  0  0  0
 21 41  1  0  0  0  0
 23 76  1  1  0  0  0
 44 45  2  0  0  0  0
  4  2  1  0  0  0  0
 24 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  1  2  3  0  0  0
 29 42  1  0  0  0  0
 15 16  1  0  0  0  0
 32 42  1  0  0  0  0
 16 17  1  0  0  0  0
 32 41  1  0  0  0  0
 16 18  2  0  0  0  0
 44 43  1  0  0  0  0
 29 30  1  1  0  0  0
 23 52  1  0  0  0  0
 25 26  1  0  0  0  0
 51 46  1  0  0  0  0
 26 27  1  0  0  0  0
 49 50  1  0  0  0  0
 26 28  2  0  0  0  0
 46 47  2  0  0  0  0
 41 40  1  0  0  0  0
  8  9  2  0  0  0  0
 40 38  1  0  0  0  0
  9 10  1  0  0  0  0
 38 33  1  0  0  0  0
 10 11  2  0  0  0  0
 33 32  1  0  0  0  0
 11 12  1  0  0  0  0
 47 48  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 41 94  1  6  0  0  0
  8  6  1  0  0  0  0
 52  4  1  0  0  0  0
  6  7  2  0  0  0  0
  6  5  1  0  0  0  0
 19 20  1  0  0  0  0
 53 54  1  0  0  0  0
  4 14  1  0  0  0  0
 54 56  2  0  0  0  0
 21 22  1  6  0  0  0
 54 55  1  0  0  0  0
 14 19  1  0  0  0  0
 34 35  1  0  0  0  0
 14 15  1  0  0  0  0
 35 37  2  0  0  0  0
 19 21  1  0  0  0  0
 35 36  1  0  0  0  0
 48 97  1  0  0  0  0
 49 98  1  0  0  0  0
 50 99  1  0  0  0  0
 51100  1  0  0  0  0
 47 96  1  0  0  0  0
 52101  1  1  0  0  0
 14 67  1  1  0  0  0
 19 71  1  1  0  0  0
 24 77  1  1  0  0  0
 42 95  1  1  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 38 88  1  6  0  0  0
 33 84  1  6  0  0  0
 20 72  1  0  0  0  0
 20 73  1  0  0  0  0
 20 74  1  0  0  0  0
 22 75  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
  3 59  1  0  0  0  0
  3 60  1  0  0  0  0
  3 61  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
 17 68  1  0  0  0  0
 17 69  1  0  0  0  0
 17 70  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 27 78  1  0  0  0  0
 27 79  1  0  0  0  0
 27 80  1  0  0  0  0
  9 62  1  0  0  0  0
 10 63  1  0  0  0  0
 11 64  1  0  0  0  0
 12 65  1  0  0  0  0
 13 66  1  0  0  0  0
 55102  1  0  0  0  0
 55103  1  0  0  0  0
 55104  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
M  END

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
    4.2654   -1.0528    2.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -1.2367    2.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979   -0.3049    3.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708   -2.3908    2.4062 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9514   -3.2446    3.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126   -3.9618    4.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325   -3.9757    3.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094   -4.8153    5.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916   -4.5243    5.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -5.3632    7.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246   -6.4895    7.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440   -6.7791    6.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -5.9430    5.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -3.2739    1.1606 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5490   -4.4225    1.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019   -5.6591    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -6.6998    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915   -5.9086    0.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -2.4843   -0.1728 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7072   -3.4277   -1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -1.6952   -0.4138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0091   -2.6615   -0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -0.9382    0.8752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9106   -0.3031    0.8351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9378   -1.3101    0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258   -1.0549    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -2.1200    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458   -0.1146    2.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    0.7133   -0.3104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9775    1.9007    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090    1.2302   -0.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015    0.3630   -1.8726 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7152    1.1301   -3.1059 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3314    2.5105   -3.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374    3.1037   -4.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    4.5244   -3.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    2.5714   -5.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    0.9273   -3.0557 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0839    2.1964   -2.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -0.0330   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842   -0.8005   -1.6963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3072    0.0949   -1.7310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1695    0.7926   -2.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934    0.5404   -2.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855   -0.1786   -1.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828    1.3032   -3.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518    1.4848   -3.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4316    2.1972   -4.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8492    2.7252   -5.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    2.5396   -5.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048    1.8279   -4.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -1.8290    2.1549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3209   -2.9295    2.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -3.2804    3.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -4.5252    2.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -2.7014    4.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105   -0.2434    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055   -1.7207    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    0.3754    3.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    0.3140    4.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148   -0.8701    4.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849   -3.6422    5.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829   -5.1329    7.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -7.1393    8.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -7.6536    6.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -6.1742    4.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   -3.6337    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -6.4275    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -7.6590    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -6.8002    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586   -1.7421   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -4.1920   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -3.9372   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270   -2.8887   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -3.1978    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -0.1106    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188    0.2219    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443   -2.8638    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788   -2.6045    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146   -1.6626    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    1.6037    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    2.3697    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509    2.6722   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172    0.6450   -4.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948    4.5506   -3.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    5.0734   -3.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    4.9993   -4.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    0.4143   -3.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    2.7637   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    2.8451   -3.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    1.9518   -2.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    0.5272   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -0.6837   -2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -1.4584   -2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -0.9753   -1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1146    1.0754   -2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4934    2.3390   -4.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4578    3.2784   -6.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0370    2.9442   -6.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    1.6807   -4.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -1.2145    3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -4.5594    1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856   -4.5224    3.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -5.4001    3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  1
 48 49  2  0
 52 53  1  0
 46 44  1  0
 24 25  1  0
 21 23  1  0
 38 39  1  0
 50 51  2  0
 33 34  1  0
 23 24  1  0
 32 31  1  1
 29 31  1  0
 42 43  1  0
 21 41  1  0
 23 76  1  1
 44 45  2  0
  4  2  1  0
 24 29  1  0
  2  3  1  0
  2  1  2  3
 29 42  1  0
 15 16  1  0
 32 42  1  0
 16 17  1  0
 32 41  1  0
 16 18  2  0
 44 43  1  0
 29 30  1  1
 23 52  1  0
 25 26  1  0
 51 46  1  0
 26 27  1  0
 49 50  1  0
 26 28  2  0
 46 47  2  0
 41 40  1  0
  8  9  2  0
 40 38  1  0
  9 10  1  0
 38 33  1  0
 10 11  2  0
 33 32  1  0
 11 12  1  0
 47 48  1  0
 12 13  2  0
 13  8  1  0
 41 94  1  6
  8  6  1  0
 52  4  1  0
  6  7  2  0
  6  5  1  0
 19 20  1  0
 53 54  1  0
  4 14  1  0
 54 56  2  0
 21 22  1  6
 54 55  1  0
 14 19  1  0
 34 35  1  0
 14 15  1  0
 35 37  2  0
 19 21  1  0
 35 36  1  0
 48 97  1  0
 49 98  1  0
 50 99  1  0
 51100  1  0
 47 96  1  0
 52101  1  1
 14 67  1  1
 19 71  1  1
 24 77  1  1
 42 95  1  1
 40 92  1  0
 40 93  1  0
 38 88  1  6
 33 84  1  6
 20 72  1  0
 20 73  1  0
 20 74  1  0
 22 75  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
  3 59  1  0
  3 60  1  0
  3 61  1  0
  1 57  1  0
  1 58  1  0
 17 68  1  0
 17 69  1  0
 17 70  1  0
 30 81  1  0
 30 82  1  0
 30 83  1  0
 27 78  1  0
 27 79  1  0
 27 80  1  0
  9 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 13 66  1  0
 55102  1  0
 55103  1  0
 55104  1  0
 36 85  1  0
 36 86  1  0
 36 87  1  0
M  END


  Mrv1652306202123373D          

104109  0  0  0  0            999 V2000
    4.2654   -1.0528    2.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -1.2367    2.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979   -0.3049    3.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708   -2.3908    2.4062 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9514   -3.2446    3.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126   -3.9618    4.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325   -3.9757    3.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094   -4.8153    5.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916   -4.5243    5.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -5.3632    7.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246   -6.4895    7.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440   -6.7791    6.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -5.9430    5.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -3.2739    1.1606 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5490   -4.4225    1.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019   -5.6591    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -6.6998    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915   -5.9086    0.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -2.4843   -0.1728 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7072   -3.4277   -1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -1.6952   -0.4138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0091   -2.6615   -0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -0.9382    0.8752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9106   -0.3031    0.8351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9378   -1.3101    0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258   -1.0549    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -2.1200    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458   -0.1146    2.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    0.7133   -0.3104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9775    1.9007    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090    1.2302   -0.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015    0.3630   -1.8726 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7152    1.1301   -3.1059 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3314    2.5105   -3.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374    3.1037   -4.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    4.5244   -3.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    2.5714   -5.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    0.9273   -3.0557 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0839    2.1964   -2.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -0.0330   -1.8748 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1842   -0.8005   -1.6963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3072    0.0949   -1.7310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1695    0.7926   -2.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934    0.5404   -2.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855   -0.1786   -1.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828    1.3032   -3.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518    1.4848   -3.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4316    2.1972   -4.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8492    2.7252   -5.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    2.5396   -5.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048    1.8279   -4.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -1.8290    2.1549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3209   -2.9295    2.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -3.2804    3.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -4.5252    2.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -2.7014    4.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105   -0.2434    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055   -1.7207    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    0.3754    3.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    0.3140    4.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148   -0.8701    4.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849   -3.6422    5.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829   -5.1329    7.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -7.1393    8.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -7.6536    6.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -6.1742    4.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   -3.6337    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -6.4275    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -7.6590    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -6.8002    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586   -1.7421   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -4.1920   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -3.9372   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270   -2.8887   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -3.1978    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -0.1106    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188    0.2219    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443   -2.8638    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788   -2.6045    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146   -1.6626    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    1.6037    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    2.3697    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509    2.6722   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172    0.6450   -4.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948    4.5506   -3.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    5.0734   -3.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    4.9993   -4.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    0.4143   -3.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    2.7637   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    2.8451   -3.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    1.9518   -2.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    0.5272   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -0.6837   -2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -1.4584   -2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -0.9753   -1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1146    1.0754   -2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4934    2.3390   -4.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4578    3.2784   -6.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0370    2.9442   -6.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    1.6807   -4.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -1.2145    3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -4.5594    1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856   -4.5224    3.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -5.4001    3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  1  0  0  0
 48 49  2  0  0  0  0
 52 53  1  0  0  0  0
 46 44  1  0  0  0  0
 24 25  1  0  0  0  0
 21 23  1  0  0  0  0
 38 39  1  0  0  0  0
 50 51  2  0  0  0  0
 33 34  1  0  0  0  0
 23 24  1  0  0  0  0
 32 31  1  1  0  0  0
 29 31  1  0  0  0  0
 42 43  1  0  0  0  0
 21 41  1  0  0  0  0
 23 76  1  1  0  0  0
 44 45  2  0  0  0  0
  4  2  1  0  0  0  0
 24 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  1  2  3  0  0  0
 29 42  1  0  0  0  0
 15 16  1  0  0  0  0
 32 42  1  0  0  0  0
 16 17  1  0  0  0  0
 32 41  1  0  0  0  0
 16 18  2  0  0  0  0
 44 43  1  0  0  0  0
 29 30  1  1  0  0  0
 23 52  1  0  0  0  0
 25 26  1  0  0  0  0
 51 46  1  0  0  0  0
 26 27  1  0  0  0  0
 49 50  1  0  0  0  0
 26 28  2  0  0  0  0
 46 47  2  0  0  0  0
 41 40  1  0  0  0  0
  8  9  2  0  0  0  0
 40 38  1  0  0  0  0
  9 10  1  0  0  0  0
 38 33  1  0  0  0  0
 10 11  2  0  0  0  0
 33 32  1  0  0  0  0
 11 12  1  0  0  0  0
 47 48  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 41 94  1  6  0  0  0
  8  6  1  0  0  0  0
 52  4  1  0  0  0  0
  6  7  2  0  0  0  0
  6  5  1  0  0  0  0
 19 20  1  0  0  0  0
 53 54  1  0  0  0  0
  4 14  1  0  0  0  0
 54 56  2  0  0  0  0
 21 22  1  6  0  0  0
 54 55  1  0  0  0  0
 14 19  1  0  0  0  0
 34 35  1  0  0  0  0
 14 15  1  0  0  0  0
 35 37  2  0  0  0  0
 19 21  1  0  0  0  0
 35 36  1  0  0  0  0
 48 97  1  0  0  0  0
 49 98  1  0  0  0  0
 50 99  1  0  0  0  0
 51100  1  0  0  0  0
 47 96  1  0  0  0  0
 52101  1  1  0  0  0
 14 67  1  1  0  0  0
 19 71  1  1  0  0  0
 24 77  1  1  0  0  0
 42 95  1  1  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 38 88  1  6  0  0  0
 33 84  1  6  0  0  0
 20 72  1  0  0  0  0
 20 73  1  0  0  0  0
 20 74  1  0  0  0  0
 22 75  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
  3 59  1  0  0  0  0
  3 60  1  0  0  0  0
  3 61  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
 17 68  1  0  0  0  0
 17 69  1  0  0  0  0
 17 70  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 27 78  1  0  0  0  0
 27 79  1  0  0  0  0
 27 80  1  0  0  0  0
  9 62  1  0  0  0  0
 10 63  1  0  0  0  0
 11 64  1  0  0  0  0
 12 65  1  0  0  0  0
 13 66  1  0  0  0  0
 55102  1  0  0  0  0
 55103  1  0  0  0  0
 55104  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039108

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12[C@]3([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]33O[C@@](C([H])([H])[H])([C@@]3([H])OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@](OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])(C(=C([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H48O14/c1-21(2)41(55-37(48)29-18-14-11-15-19-29)33(51-25(6)44)23(4)40(49)30-20-22(3)32(50-24(5)43)42(30)38(54-36(47)28-16-12-10-13-17-28)39(9,56-42)34(52-26(7)45)31(40)35(41)53-27(8)46/h10-19,22-23,30-35,38,49H,1,20H2,2-9H3/t22-,23+,30-,31-,32-,33-,34-,35+,38+,39+,40-,41-,42+/m0/s1

> <INCHI_KEY>
USLNOOFCHMVHFV-CXQXIBKHSA-N

> <FORMULA>
C42H48O14

> <MOLECULAR_WEIGHT>
776.832

> <EXACT_MASS>
776.304406226

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
80.17264852411296

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,8,10,12-tetrakis(acetyloxy)-15-(benzoyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0^{1,5}.0^{6,11}]pentadecan-9-yl benzoate

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.567120443666667

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.818513727629917

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3155820955346735

> <JCHEM_POLAR_SURFACE_AREA>
187.25999999999996

> <JCHEM_REFRACTIVITY>
192.64709999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,8,10,12-tetrakis(acetyloxy)-15-(benzoyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0^{1,5}.0^{6,11}]pentadecan-9-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
    4.2654   -1.0528    2.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -1.2367    2.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979   -0.3049    3.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708   -2.3908    2.4062 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9514   -3.2446    3.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126   -3.9618    4.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325   -3.9757    3.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094   -4.8153    5.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916   -4.5243    5.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -5.3632    7.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246   -6.4895    7.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440   -6.7791    6.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -5.9430    5.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -3.2739    1.1606 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5490   -4.4225    1.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019   -5.6591    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -6.6998    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915   -5.9086    0.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -2.4843   -0.1728 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7072   -3.4277   -1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -1.6952   -0.4138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0091   -2.6615   -0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -0.9382    0.8752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9106   -0.3031    0.8351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9378   -1.3101    0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258   -1.0549    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -2.1200    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458   -0.1146    2.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    0.7133   -0.3104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9775    1.9007    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090    1.2302   -0.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015    0.3630   -1.8726 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7152    1.1301   -3.1059 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3314    2.5105   -3.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374    3.1037   -4.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    4.5244   -3.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    2.5714   -5.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    0.9273   -3.0557 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0839    2.1964   -2.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -0.0330   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842   -0.8005   -1.6963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3072    0.0949   -1.7310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1695    0.7926   -2.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934    0.5404   -2.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855   -0.1786   -1.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828    1.3032   -3.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518    1.4848   -3.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4316    2.1972   -4.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8492    2.7252   -5.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    2.5396   -5.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048    1.8279   -4.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -1.8290    2.1549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3209   -2.9295    2.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -3.2804    3.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -4.5252    2.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -2.7014    4.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105   -0.2434    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055   -1.7207    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    0.3754    3.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    0.3140    4.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148   -0.8701    4.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849   -3.6422    5.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829   -5.1329    7.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -7.1393    8.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -7.6536    6.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -6.1742    4.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   -3.6337    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -6.4275    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -7.6590    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -6.8002    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586   -1.7421   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -4.1920   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -3.9372   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270   -2.8887   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -3.1978    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -0.1106    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188    0.2219    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443   -2.8638    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788   -2.6045    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146   -1.6626    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    1.6037    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    2.3697    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509    2.6722   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172    0.6450   -4.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948    4.5506   -3.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    5.0734   -3.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    4.9993   -4.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    0.4143   -3.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    2.7637   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    2.8451   -3.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    1.9518   -2.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    0.5272   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -0.6837   -2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -1.4584   -2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -0.9753   -1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1146    1.0754   -2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4934    2.3390   -4.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4578    3.2784   -6.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0370    2.9442   -6.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    1.6807   -4.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -1.2145    3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -4.5594    1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856   -4.5224    3.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -5.4001    3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  1
 48 49  2  0
 52 53  1  0
 46 44  1  0
 24 25  1  0
 21 23  1  0
 38 39  1  0
 50 51  2  0
 33 34  1  0
 23 24  1  0
 32 31  1  1
 29 31  1  0
 42 43  1  0
 21 41  1  0
 23 76  1  1
 44 45  2  0
  4  2  1  0
 24 29  1  0
  2  3  1  0
  2  1  2  3
 29 42  1  0
 15 16  1  0
 32 42  1  0
 16 17  1  0
 32 41  1  0
 16 18  2  0
 44 43  1  0
 29 30  1  1
 23 52  1  0
 25 26  1  0
 51 46  1  0
 26 27  1  0
 49 50  1  0
 26 28  2  0
 46 47  2  0
 41 40  1  0
  8  9  2  0
 40 38  1  0
  9 10  1  0
 38 33  1  0
 10 11  2  0
 33 32  1  0
 11 12  1  0
 47 48  1  0
 12 13  2  0
 13  8  1  0
 41 94  1  6
  8  6  1  0
 52  4  1  0
  6  7  2  0
  6  5  1  0
 19 20  1  0
 53 54  1  0
  4 14  1  0
 54 56  2  0
 21 22  1  6
 54 55  1  0
 14 19  1  0
 34 35  1  0
 14 15  1  0
 35 37  2  0
 19 21  1  0
 35 36  1  0
 48 97  1  0
 49 98  1  0
 50 99  1  0
 51100  1  0
 47 96  1  0
 52101  1  1
 14 67  1  1
 19 71  1  1
 24 77  1  1
 42 95  1  1
 40 92  1  0
 40 93  1  0
 38 88  1  6
 33 84  1  6
 20 72  1  0
 20 73  1  0
 20 74  1  0
 22 75  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
  3 59  1  0
  3 60  1  0
  3 61  1  0
  1 57  1  0
  1 58  1  0
 17 68  1  0
 17 69  1  0
 17 70  1  0
 30 81  1  0
 30 82  1  0
 30 83  1  0
 27 78  1  0
 27 79  1  0
 27 80  1  0
  9 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 13 66  1  0
 55102  1  0
 55103  1  0
 55104  1  0
 36 85  1  0
 36 86  1  0
 36 87  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       4.265  -1.053   2.251  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.040  -1.237   2.779  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.598  -0.305   3.886  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.071  -2.391   2.406  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.951  -3.245   3.594  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.013  -3.962   4.029  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.133  -3.976   3.550  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.609  -4.815   5.175  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.492  -4.524   5.967  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.150  -5.363   7.030  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.925  -6.489   7.309  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.044  -6.779   6.529  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.389  -5.943   5.465  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.442  -3.274   1.161  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.549  -4.423   1.094  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.102  -5.659   0.967  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.025  -6.700   1.003  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.292  -5.909   0.853  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.357  -2.484  -0.173  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.707  -3.428  -1.344  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.013  -1.695  -0.414  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.009  -2.662  -0.762  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.536  -0.938   0.875  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.911  -0.303   0.835  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.938  -1.310   0.718  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.126  -1.055   1.332  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.127  -2.120   1.006  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.346  -0.115   2.082  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.092   0.713  -0.310  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.978   1.901   0.058  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.209   1.230  -0.702  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.202   0.363  -1.873  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.715   1.130  -3.106  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.331   2.510  -3.033  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.037   3.104  -4.196  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.435   4.524  -3.938  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.058   2.571  -5.297  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.251   0.927  -3.056  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.084   2.196  -2.933  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.509  -0.033  -1.875  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.184  -0.801  -1.696  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.307   0.095  -1.731  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.170   0.793  -2.664  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.493   0.540  -2.511  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.986  -0.179  -1.655  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.283   1.303  -3.510  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.652   1.485  -3.275  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.432   2.197  -4.188  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.849   2.725  -5.340  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.489   2.540  -5.584  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.705   1.828  -4.674  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.624  -1.829   2.155  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.321  -2.930   2.041  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.006  -3.280   3.164  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.800  -4.525   2.914  0.00  0.00           C+0
HETATM   56  O   UNK     0      -0.962  -2.701   4.239  0.00  0.00           O+0
HETATM   57  H   UNK     0       4.910  -0.243   2.584  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.705  -1.721   1.518  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.817   0.375   3.533  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.422   0.314   4.258  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.215  -0.870   4.742  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.885  -3.642   5.777  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.283  -5.133   7.644  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.659  -7.139   8.139  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.651  -7.654   6.750  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.265  -6.174   4.861  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.469  -3.634   1.270  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.219  -6.428   0.317  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.438  -7.659   0.677  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.645  -6.800   2.022  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.159  -1.742  -0.123  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.940  -4.192  -1.501  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.658  -3.937  -1.154  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.827  -2.889  -2.287  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.184  -3.198   0.033  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.242  -0.111   1.028  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.019   0.222   1.794  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.144  -2.864   1.805  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.879  -2.604   0.058  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.115  -1.663   0.898  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.021   1.604   0.189  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.639   2.370   0.988  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.951   2.672  -0.720  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.317   0.645  -4.007  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.295   4.551  -3.263  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.408   5.073  -3.510  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.717   4.999  -4.882  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.548   0.414  -3.980  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.822   2.764  -2.034  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.938   2.845  -3.802  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.150   1.952  -2.876  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.754   0.527  -0.964  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.358  -0.684  -2.103  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.058  -1.458  -2.570  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.537  -0.975  -1.754  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.115   1.075  -2.379  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.493   2.339  -4.001  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.458   3.278  -6.051  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.037   2.944  -6.487  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.650   1.681  -4.893  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.319  -1.214   3.009  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.141  -4.559   1.876  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.686  -4.522   3.556  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.185  -5.400   3.134  0.00  0.00           H+0
CONECT    1    2   57   58                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   59   60   61                                             
CONECT    4    5    2   52   14                                             
CONECT    5    4    6                                                       
CONECT    6    8    7    5                                                  
CONECT    7    6                                                            
CONECT    8    9   13    6                                                  
CONECT    9    8   10   62                                                  
CONECT   10    9   11   63                                                  
CONECT   11   10   12   64                                                  
CONECT   12   11   13   65                                                  
CONECT   13   12    8   66                                                  
CONECT   14    4   19   15   67                                             
CONECT   15   16   14                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   68   69   70                                             
CONECT   18   16                                                            
CONECT   19   20   14   21   71                                             
CONECT   20   19   72   73   74                                             
CONECT   21   23   41   22   19                                             
CONECT   22   21   75                                                       
CONECT   23   21   24   76   52                                             
CONECT   24   25   23   29   77                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   78   79   80                                             
CONECT   28   26                                                            
CONECT   29   31   24   42   30                                             
CONECT   30   29   81   82   83                                             
CONECT   31   32   29                                                       
CONECT   32   31   42   41   33                                             
CONECT   33   34   38   32   84                                             
CONECT   34   33   35                                                       
CONECT   35   34   37   36                                                  
CONECT   36   35   85   86   87                                             
CONECT   37   35                                                            
CONECT   38   39   40   33   88                                             
CONECT   39   38   89   90   91                                             
CONECT   40   41   38   92   93                                             
CONECT   41   21   32   40   94                                             
CONECT   42   43   29   32   95                                             
CONECT   43   42   44                                                       
CONECT   44   46   45   43                                                  
CONECT   45   44                                                            
CONECT   46   44   51   47                                                  
CONECT   47   46   48   96                                                  
CONECT   48   49   47   97                                                  
CONECT   49   48   50   98                                                  
CONECT   50   51   49   99                                                  
CONECT   51   50   46  100                                                  
CONECT   52   53   23    4  101                                             
CONECT   53   52   54                                                       
CONECT   54   53   56   55                                                  
CONECT   55   54  102  103  104                                             
CONECT   56   54                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    3                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   17                                                            
CONECT   69   17                                                            
CONECT   70   17                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   20                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   27                                                            
CONECT   81   30                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   33                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   42                                                            
CONECT   96   47                                                            
CONECT   97   48                                                            
CONECT   98   49                                                            
CONECT   99   50                                                            
CONECT  100   51                                                            
CONECT  101   52                                                            
CONECT  102   55                                                            
CONECT  103   55                                                            
CONECT  104   55                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  218    0
END

RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
    4.2654   -1.0528    2.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -1.2367    2.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979   -0.3049    3.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708   -2.3908    2.4062 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9514   -3.2446    3.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126   -3.9618    4.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325   -3.9757    3.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094   -4.8153    5.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916   -4.5243    5.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -5.3632    7.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246   -6.4895    7.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440   -6.7791    6.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -5.9430    5.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -3.2739    1.1606 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5490   -4.4225    1.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019   -5.6591    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -6.6998    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915   -5.9086    0.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -2.4843   -0.1728 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7072   -3.4277   -1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -1.6952   -0.4138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0091   -2.6615   -0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -0.9382    0.8752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9106   -0.3031    0.8351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9378   -1.3101    0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258   -1.0549    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -2.1200    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458   -0.1146    2.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    0.7133   -0.3104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9775    1.9007    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090    1.2302   -0.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015    0.3630   -1.8726 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7152    1.1301   -3.1059 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3314    2.5105   -3.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374    3.1037   -4.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    4.5244   -3.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    2.5714   -5.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    0.9273   -3.0557 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0839    2.1964   -2.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -0.0330   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842   -0.8005   -1.6963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3072    0.0949   -1.7310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1695    0.7926   -2.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934    0.5404   -2.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855   -0.1786   -1.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828    1.3032   -3.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518    1.4848   -3.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4316    2.1972   -4.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8492    2.7252   -5.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    2.5396   -5.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048    1.8279   -4.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -1.8290    2.1549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3209   -2.9295    2.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -3.2804    3.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -4.5252    2.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -2.7014    4.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105   -0.2434    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055   -1.7207    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    0.3754    3.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    0.3140    4.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148   -0.8701    4.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849   -3.6422    5.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829   -5.1329    7.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -7.1393    8.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -7.6536    6.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -6.1742    4.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   -3.6337    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -6.4275    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -7.6590    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -6.8002    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586   -1.7421   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -4.1920   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -3.9372   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270   -2.8887   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -3.1978    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -0.1106    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188    0.2219    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443   -2.8638    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788   -2.6045    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146   -1.6626    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    1.6037    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    2.3697    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509    2.6722   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172    0.6450   -4.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948    4.5506   -3.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    5.0734   -3.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    4.9993   -4.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    0.4143   -3.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    2.7637   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    2.8451   -3.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    1.9518   -2.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    0.5272   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -0.6837   -2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -1.4584   -2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -0.9753   -1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1146    1.0754   -2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4934    2.3390   -4.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4578    3.2784   -6.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0370    2.9442   -6.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    1.6807   -4.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -1.2145    3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -4.5594    1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856   -4.5224    3.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -5.4001    3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  1
 48 49  2  0
 52 53  1  0
 46 44  1  0
 24 25  1  0
 21 23  1  0
 38 39  1  0
 50 51  2  0
 33 34  1  0
 23 24  1  0
 32 31  1  1
 29 31  1  0
 42 43  1  0
 21 41  1  0
 23 76  1  1
 44 45  2  0
  4  2  1  0
 24 29  1  0
  2  3  1  0
  2  1  2  3
 29 42  1  0
 15 16  1  0
 32 42  1  0
 16 17  1  0
 32 41  1  0
 16 18  2  0
 44 43  1  0
 29 30  1  1
 23 52  1  0
 25 26  1  0
 51 46  1  0
 26 27  1  0
 49 50  1  0
 26 28  2  0
 46 47  2  0
 41 40  1  0
  8  9  2  0
 40 38  1  0
  9 10  1  0
 38 33  1  0
 10 11  2  0
 33 32  1  0
 11 12  1  0
 47 48  1  0
 12 13  2  0
 13  8  1  0
 41 94  1  6
  8  6  1  0
 52  4  1  0
  6  7  2  0
  6  5  1  0
 19 20  1  0
 53 54  1  0
  4 14  1  0
 54 56  2  0
 21 22  1  6
 54 55  1  0
 14 19  1  0
 34 35  1  0
 14 15  1  0
 35 37  2  0
 19 21  1  0
 35 36  1  0
 48 97  1  0
 49 98  1  0
 50 99  1  0
 51100  1  0
 47 96  1  0
 52101  1  1
 14 67  1  1
 19 71  1  1
 24 77  1  1
 42 95  1  1
 40 92  1  0
 40 93  1  0
 38 88  1  6
 33 84  1  6
 20 72  1  0
 20 73  1  0
 20 74  1  0
 22 75  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
  3 59  1  0
  3 60  1  0
  3 61  1  0
  1 57  1  0
  1 58  1  0
 17 68  1  0
 17 69  1  0
 17 70  1  0
 30 81  1  0
 30 82  1  0
 30 83  1  0
 27 78  1  0
 27 79  1  0
 27 80  1  0
  9 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 13 66  1  0
 55102  1  0
 55103  1  0
 55104  1  0
 36 85  1  0
 36 86  1  0
 36 87  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₈O₁₄

Average Mass

776.8320 Da

Monoisotopic Mass

776.30441 Da

IUPAC Name

(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,8,10,12-tetrakis(acetyloxy)-15-(benzoyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0^{1,5}.0^{6,11}]pentadecan-9-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12[C@]3([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]33O[C@@](C([H])([H])[H])([C@@]3([H])OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@](OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])(C(=C([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C42H48O14/c1-21(2)41(55-37(48)29-18-14-11-15-19-29)33(51-25(6)44)23(4)40(49)30-20-22(3)32(50-24(5)43)42(30)38(54-36(47)28-16-12-10-13-17-28)39(9,56-42)34(52-26(7)45)31(40)35(41)53-27(8)46/h10-19,22-23,30-35,38,49H,1,20H2,2-9H3/t22-,23+,30-,31-,32-,33-,34-,35+,38+,39+,40-,41-,42+/m0/s1

InChI Key

USLNOOFCHMVHFV-CXQXIBKHSA-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
Trigonostemon chinensis	JEOL database	Chen, H.-D., et al, Org. Lett. 12, 1168 (2010)

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Daphnane diterpenoid
Diterpenoid
Hexacarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Oxepane
Benzenoid
Cyclitol or derivatives
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Oxetane
Carboxylic acid ester
Organoheterocyclic compound
Ether
Oxacycle
Dialkyl ether
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

diterpenoid (CHEBI:69180 )

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	3.94	ALOGPS
logP	4.57	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.82	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	187.26 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	192.65 m³·mol⁻¹	ChemAxon
Polarizability	80.17 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

34524866

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45276861

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen, H.-D., et al. (2010). Chen, H.-D., et al, Org. Lett. 12, 1168 (2010). Org. Lett..

Showing NP-Card for trigochinin B (NP0039108)

MOL for NP0039108 (trigochinin B)

3D MOL for NP0039108 (trigochinin B)

3D SDF for NP0039108 (trigochinin B)

3D-SDF for NP0039108 (trigochinin B)

PDB for NP0039108 (trigochinin B)

3D PDB for NP0039108 (trigochinin B)

SMILES for NP0039108 (trigochinin B)

INCHI for NP0039108 (trigochinin B)

Structure for NP0039108 (trigochinin B)

3D Structure for NP0039108 (trigochinin B)