NP-MRD: Showing NP-Card for Oscillatoxin I (NP0019954)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 05:28:02 UTC

Updated at

2021-07-15 17:32:21 UTC

NP-MRD ID

NP0019954

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Oscillatoxin I

Provided By

NPAtlas

Description

Oscillatoxin I is found in Moorea producens. Oscillatoxin I was first documented in 2019 (PMID: 31234410). Based on a literature review very few articles have been published on Oscillatoxin I.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107503D          

 84 86  0  0  0  0            999 V2000
    5.4148   -2.2994   -3.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136   -2.0732   -1.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903   -0.8449   -1.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0736   -1.2124   -0.2657 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3567   -0.0925    0.3905 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5980    0.8398   -0.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3348    1.6343   -1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747    1.8469    0.3336 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1075    2.6680   -0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    1.2279    1.3069 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0743    2.3487    1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    0.2121    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737    0.3143    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -0.6727   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540   -0.4303    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954    0.7289    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881    1.6734    1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134    0.8101    0.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3361    1.8942    1.0885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5662    1.4923    1.8278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7200    2.1364    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9220    1.7868    1.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1543    3.1551    0.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9066    2.6504   -0.1268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2603    1.6790   -1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644   -1.4330   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5406   -1.1262   -1.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409   -2.8456   -0.5413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8476   -3.3211    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375   -2.7932   -1.2637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6394   -1.8634   -0.6502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8145   -2.7085    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727   -1.3539   -1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851   -0.1340   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4798   -0.3041    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073    0.2954    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6666    0.1005    2.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    1.1075    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2429    1.2983   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017    0.6854   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0607    1.0575   -3.0491 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8424   -3.2821   -3.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -1.5319   -3.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -2.4077   -3.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762   -0.3465   -2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840   -1.9520    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -1.7122   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    0.5307    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6244   -0.4933    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.2533   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897    1.7939   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    2.7186   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    1.2276   -2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    2.5031    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    2.2592   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    0.7431    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139    2.9856    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    1.9673    2.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    3.0111    2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -0.6329    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185    1.2006    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015    2.6309    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7761    0.3986    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5343    1.9322    2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2418    3.4477   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1329    2.0327   -1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241    1.4903   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5518    0.7109   -0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377   -3.4794   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615   -4.3938    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -2.7268    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479   -3.1656    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -3.8591   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750   -2.5340   -2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709   -2.3159    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841   -2.9420   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -3.7444    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171   -1.8328   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362   -1.6322   -2.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318   -0.2473   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236   -0.9320    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392    0.6835    3.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2147    1.5808    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9405    1.9277   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 31 14  1  0  0  0  0
 40 34  1  0  0  0  0
 24 19  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  3 45  1  6  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  6  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  1  0  0  0
  9 55  1  0  0  0  0
 10 56  1  1  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 12 60  1  0  0  0  0
 13 61  1  0  0  0  0
 19 62  1  1  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 24 65  1  6  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 28 69  1  6  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 35 81  1  0  0  0  0
 37 82  1  0  0  0  0
 38 83  1  0  0  0  0
 39 84  1  0  0  0  0
M  END

     RDKit          3D

 84 86  0  0  0  0  0  0  0  0999 V2000
    5.4148   -2.2994   -3.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136   -2.0732   -1.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903   -0.8449   -1.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0736   -1.2124   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -0.0925    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.8398   -0.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3348    1.6343   -1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747    1.8469    0.3336 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1075    2.6680   -0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    1.2279    1.3069 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0743    2.3487    1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    0.2121    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737    0.3143    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -0.6727   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540   -0.4303    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954    0.7289    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881    1.6734    1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134    0.8101    0.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3361    1.8942    1.0885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5662    1.4923    1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7200    2.1364    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9220    1.7868    1.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1543    3.1551    0.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9066    2.6504   -0.1268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2603    1.6790   -1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644   -1.4330   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5406   -1.1262   -1.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409   -2.8456   -0.5413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8476   -3.3211    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375   -2.7932   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -1.8634   -0.6502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8145   -2.7085    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727   -1.3539   -1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851   -0.1340   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4798   -0.3041    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073    0.2954    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6666    0.1005    2.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    1.1075    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2429    1.2983   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017    0.6854   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0607    1.0575   -3.0491 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8424   -3.2821   -3.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -1.5319   -3.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -2.4077   -3.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762   -0.3465   -2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840   -1.9520    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -1.7122   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    0.5307    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6244   -0.4933    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.2533   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897    1.7939   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    2.7186   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    1.2276   -2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    2.5031    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    2.2592   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    0.7431    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139    2.9856    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    1.9673    2.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    3.0111    2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -0.6329    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185    1.2006    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015    2.6309    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7761    0.3986    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5343    1.9322    2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2418    3.4477   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1329    2.0327   -1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241    1.4903   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5518    0.7109   -0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377   -3.4794   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615   -4.3938    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -2.7268    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479   -3.1656    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -3.8591   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750   -2.5340   -2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709   -2.3159    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841   -2.9420   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -3.7444    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171   -1.8328   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362   -1.6322   -2.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318   -0.2473   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236   -0.9320    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392    0.6835    3.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2147    1.5808    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9405    1.9277   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 15 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  1
 31 33  1  0
  3 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 31 14  1  0
 40 34  1  0
 24 19  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  6
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  6
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  1
  9 55  1  0
 10 56  1  1
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 13 61  1  0
 19 62  1  1
 20 63  1  0
 20 64  1  0
 24 65  1  6
 25 66  1  0
 25 67  1  0
 25 68  1  0
 28 69  1  6
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 37 82  1  0
 38 83  1  0
 39 84  1  0
M  END


  Mrv1652307042107503D          

 84 86  0  0  0  0            999 V2000
    5.4148   -2.2994   -3.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136   -2.0732   -1.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903   -0.8449   -1.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0736   -1.2124   -0.2657 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3567   -0.0925    0.3905 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5980    0.8398   -0.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3348    1.6343   -1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747    1.8469    0.3336 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1075    2.6680   -0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    1.2279    1.3069 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0743    2.3487    1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    0.2121    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737    0.3143    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -0.6727   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540   -0.4303    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954    0.7289    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881    1.6734    1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134    0.8101    0.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3361    1.8942    1.0885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5662    1.4923    1.8278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7200    2.1364    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9220    1.7868    1.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1543    3.1551    0.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9066    2.6504   -0.1268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2603    1.6790   -1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644   -1.4330   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5406   -1.1262   -1.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409   -2.8456   -0.5413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8476   -3.3211    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375   -2.7932   -1.2637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6394   -1.8634   -0.6502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8145   -2.7085    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727   -1.3539   -1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851   -0.1340   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4798   -0.3041    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073    0.2954    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6666    0.1005    2.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    1.1075    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2429    1.2983   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017    0.6854   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0607    1.0575   -3.0491 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8424   -3.2821   -3.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -1.5319   -3.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -2.4077   -3.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762   -0.3465   -2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840   -1.9520    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -1.7122   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    0.5307    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6244   -0.4933    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.2533   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897    1.7939   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    2.7186   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    1.2276   -2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    2.5031    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    2.2592   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    0.7431    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139    2.9856    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    1.9673    2.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    3.0111    2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -0.6329    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185    1.2006    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015    2.6309    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7761    0.3986    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5343    1.9322    2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2418    3.4477   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1329    2.0327   -1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241    1.4903   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5518    0.7109   -0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377   -3.4794   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615   -4.3938    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -2.7268    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479   -3.1656    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -3.8591   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750   -2.5340   -2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709   -2.3159    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841   -2.9420   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -3.7444    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171   -1.8328   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362   -1.6322   -2.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318   -0.2473   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236   -0.9320    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392    0.6835    3.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2147    1.5808    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9405    1.9277   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 31 14  1  0  0  0  0
 40 34  1  0  0  0  0
 24 19  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  3 45  1  6  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  6  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  1  0  0  0
  9 55  1  0  0  0  0
 10 56  1  1  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 12 60  1  0  0  0  0
 13 61  1  0  0  0  0
 19 62  1  1  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 24 65  1  6  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 28 69  1  6  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 35 81  1  0  0  0  0
 37 82  1  0  0  0  0
 38 83  1  0  0  0  0
 39 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019954

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(Br)C(=C1[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C(\[H])=C(/[H])C1=C(C(=O)O[C@]2([H])C([H])([H])C(=O)O[C@]2([H])C([H])([H])[H])C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H43BrO8/c1-17(29(36)18(2)9-13-25(39-7)22-14-21(34)10-12-24(22)33)8-11-23-28(30(37)19(3)16-32(23,5)6)31(38)41-26-15-27(35)40-20(26)4/h8,10-12,14,17-20,25-26,29,34,36H,9,13,15-16H2,1-7H3/b11-8+/t17-,18-,19+,20+,25-,26+,29-/m0/s1

> <INCHI_KEY>
QKLWRXPNVSGLOD-BZILHIHASA-N

> <FORMULA>
C32H43BrO8

> <MOLECULAR_WEIGHT>
635.592

> <EXACT_MASS>
634.214131

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
64.02438341680599

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-methyl-5-oxooxolan-3-yl (5R)-2-[(1E,3S,4R,5S,8S)-8-(2-bromo-5-hydroxyphenyl)-4-hydroxy-8-methoxy-3,5-dimethyloct-1-en-1-yl]-3,3,5-trimethyl-6-oxocyclohex-1-ene-1-carboxylate

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
6.54077075233333

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.285021915390516

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.918099660752597

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7642064157374903

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000003

> <JCHEM_REFRACTIVITY>
160.24009999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-methyl-5-oxooxolan-3-yl (5R)-2-[(1E,3S,4R,5S,8S)-8-(2-bromo-5-hydroxyphenyl)-4-hydroxy-8-methoxy-3,5-dimethyloct-1-en-1-yl]-3,3,5-trimethyl-6-oxocyclohex-1-ene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 86  0  0  0  0  0  0  0  0999 V2000
    5.4148   -2.2994   -3.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136   -2.0732   -1.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903   -0.8449   -1.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0736   -1.2124   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -0.0925    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.8398   -0.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3348    1.6343   -1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747    1.8469    0.3336 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1075    2.6680   -0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    1.2279    1.3069 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0743    2.3487    1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    0.2121    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737    0.3143    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -0.6727   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540   -0.4303    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954    0.7289    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881    1.6734    1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134    0.8101    0.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3361    1.8942    1.0885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5662    1.4923    1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7200    2.1364    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9220    1.7868    1.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1543    3.1551    0.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9066    2.6504   -0.1268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2603    1.6790   -1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644   -1.4330   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5406   -1.1262   -1.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409   -2.8456   -0.5413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8476   -3.3211    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375   -2.7932   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -1.8634   -0.6502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8145   -2.7085    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727   -1.3539   -1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851   -0.1340   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4798   -0.3041    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073    0.2954    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6666    0.1005    2.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    1.1075    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2429    1.2983   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017    0.6854   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0607    1.0575   -3.0491 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8424   -3.2821   -3.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -1.5319   -3.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -2.4077   -3.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762   -0.3465   -2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840   -1.9520    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -1.7122   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    0.5307    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6244   -0.4933    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.2533   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897    1.7939   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    2.7186   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    1.2276   -2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    2.5031    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    2.2592   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    0.7431    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139    2.9856    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    1.9673    2.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    3.0111    2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -0.6329    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185    1.2006    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015    2.6309    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7761    0.3986    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5343    1.9322    2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2418    3.4477   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1329    2.0327   -1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241    1.4903   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5518    0.7109   -0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377   -3.4794   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615   -4.3938    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -2.7268    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479   -3.1656    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -3.8591   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750   -2.5340   -2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709   -2.3159    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841   -2.9420   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -3.7444    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171   -1.8328   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362   -1.6322   -2.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318   -0.2473   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236   -0.9320    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392    0.6835    3.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2147    1.5808    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9405    1.9277   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 15 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  1
 31 33  1  0
  3 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 31 14  1  0
 40 34  1  0
 24 19  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  6
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  6
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  1
  9 55  1  0
 10 56  1  1
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 13 61  1  0
 19 62  1  1
 20 63  1  0
 20 64  1  0
 24 65  1  6
 25 66  1  0
 25 67  1  0
 25 68  1  0
 28 69  1  6
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 37 82  1  0
 38 83  1  0
 39 84  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       5.415  -2.299  -3.036  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.714  -2.073  -1.727  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.190  -0.845  -1.222  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.074  -1.212  -0.266  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.357  -0.093   0.391  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.598   0.840  -0.469  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.335   1.634  -1.490  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.775   1.847   0.334  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.107   2.668  -0.539  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.831   1.228   1.307  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.074   2.349   1.968  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.041   0.212   0.651  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.374   0.314   0.624  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.254  -0.673  -0.013  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.554  -0.430   0.023  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.195   0.729   0.633  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.688   1.673   1.232  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.613   0.810   0.535  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.336   1.894   1.089  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.566   1.492   1.828  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.720   2.136   1.125  0.00  0.00           C+0
HETATM   22  O   UNK     0      -9.922   1.787   1.235  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.154   3.155   0.368  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.907   2.650  -0.127  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.260   1.679  -1.236  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.464  -1.433  -0.606  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.541  -1.126  -1.127  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.941  -2.846  -0.541  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.848  -3.321   0.878  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.638  -2.793  -1.264  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.639  -1.863  -0.650  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.815  -2.708   0.299  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.773  -1.354  -1.811  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.285  -0.134  -0.551  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.480  -0.304   0.821  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.507   0.295   1.522  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.667   0.101   2.893  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.403   1.107   0.864  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.243   1.298  -0.489  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.202   0.685  -1.170  0.00  0.00           C+0
HETATM   41 Br   UNK     0       7.061   1.058  -3.049  0.00  0.00          Br+0
HETATM   42  H   UNK     0       5.842  -3.282  -3.403  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.782  -1.532  -3.711  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.320  -2.408  -3.225  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.776  -0.347  -2.074  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.384  -1.952   0.504  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.291  -1.712  -0.941  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.045   0.531   1.037  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.624  -0.493   1.167  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.796   0.253  -1.059  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.390   1.794  -1.258  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.917   2.719  -1.526  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.225   1.228  -2.537  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.535   2.503   0.855  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.304   2.259  -0.904  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.421   0.743   2.135  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.414   2.986   1.205  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.642   1.967   2.737  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.802   3.011   2.524  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.412  -0.633   0.181  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.718   1.201   1.122  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.702   2.631   1.611  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.776   0.399   1.814  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.534   1.932   2.829  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.242   3.448  -0.464  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.133   2.033  -1.828  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.424   1.490  -1.928  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.552   0.711  -0.779  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.638  -3.479  -1.120  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.662  -4.394   0.882  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.143  -2.727   1.464  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.848  -3.166   1.340  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.254  -3.859  -1.283  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.875  -2.534  -2.337  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.771  -2.316   1.329  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.184  -2.942  -0.139  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.263  -3.744   0.434  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.217  -1.833  -1.841  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.236  -1.632  -2.809  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.732  -0.247  -1.849  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.824  -0.932   1.374  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.239   0.684   3.585  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.215   1.581   1.424  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.941   1.928  -0.991  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   34   45                                             
CONECT    4    3    5   46   47                                             
CONECT    5    4    6   48   49                                             
CONECT    6    5    7    8   50                                             
CONECT    7    6   51   52   53                                             
CONECT    8    6    9   10   54                                             
CONECT    9    8   55                                                       
CONECT   10    8   11   12   56                                             
CONECT   11   10   57   58   59                                             
CONECT   12   10   13   60                                                  
CONECT   13   12   14   61                                                  
CONECT   14   13   15   31                                                  
CONECT   15   14   16   26                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   24   62                                             
CONECT   20   19   21   63   64                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   19   65                                             
CONECT   25   24   66   67   68                                             
CONECT   26   15   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   69                                             
CONECT   29   28   70   71   72                                             
CONECT   30   28   31   73   74                                             
CONECT   31   30   32   33   14                                             
CONECT   32   31   75   76   77                                             
CONECT   33   31   78   79   80                                             
CONECT   34    3   35   40                                                  
CONECT   35   34   36   81                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   82                                                       
CONECT   38   36   39   83                                                  
CONECT   39   38   40   84                                                  
CONECT   40   39   41   34                                                  
CONECT   41   40                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   35                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   39                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  172    0
END

RDKit          3D

84 86  0  0  0  0  0  0  0  0999 V2000
    5.4148   -2.2994   -3.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136   -2.0732   -1.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903   -0.8449   -1.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0736   -1.2124   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -0.0925    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.8398   -0.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3348    1.6343   -1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747    1.8469    0.3336 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1075    2.6680   -0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    1.2279    1.3069 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0743    2.3487    1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    0.2121    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737    0.3143    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -0.6727   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540   -0.4303    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954    0.7289    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881    1.6734    1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134    0.8101    0.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3361    1.8942    1.0885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5662    1.4923    1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7200    2.1364    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9220    1.7868    1.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1543    3.1551    0.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9066    2.6504   -0.1268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2603    1.6790   -1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644   -1.4330   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5406   -1.1262   -1.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409   -2.8456   -0.5413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8476   -3.3211    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375   -2.7932   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -1.8634   -0.6502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8145   -2.7085    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727   -1.3539   -1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851   -0.1340   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4798   -0.3041    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073    0.2954    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6666    0.1005    2.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    1.1075    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2429    1.2983   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017    0.6854   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0607    1.0575   -3.0491 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8424   -3.2821   -3.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -1.5319   -3.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -2.4077   -3.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762   -0.3465   -2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840   -1.9520    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -1.7122   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    0.5307    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6244   -0.4933    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.2533   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897    1.7939   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    2.7186   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    1.2276   -2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    2.5031    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    2.2592   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    0.7431    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139    2.9856    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    1.9673    2.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    3.0111    2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -0.6329    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185    1.2006    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015    2.6309    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7761    0.3986    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5343    1.9322    2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2418    3.4477   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1329    2.0327   -1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241    1.4903   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5518    0.7109   -0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377   -3.4794   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615   -4.3938    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -2.7268    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479   -3.1656    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -3.8591   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750   -2.5340   -2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709   -2.3159    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841   -2.9420   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -3.7444    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171   -1.8328   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362   -1.6322   -2.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318   -0.2473   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236   -0.9320    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392    0.6835    3.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2147    1.5808    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9405    1.9277   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 15 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  1
 31 33  1  0
  3 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 31 14  1  0
 40 34  1  0
 24 19  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  6
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  6
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  1
  9 55  1  0
 10 56  1  1
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 13 61  1  0
 19 62  1  1
 20 63  1  0
 20 64  1  0
 24 65  1  6
 25 66  1  0
 25 67  1  0
 25 68  1  0
 28 69  1  6
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 37 82  1  0
 38 83  1  0
 39 84  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3R)-2-Methyl-5-oxooxolan-3-yl (5R)-2-[(1E,3S,4R,5S,8S)-8-(2-bromo-5-hydroxyphenyl)-4-hydroxy-8-methoxy-3,5-dimethyloct-1-en-1-yl]-3,3,5-trimethyl-6-oxocyclohex-1-ene-1-carboxylic acid	Generator

Chemical Formula

C₃₂H₄₃BrO₈

Average Mass

635.5920 Da

Monoisotopic Mass

634.21413 Da

IUPAC Name

(2R,3R)-2-methyl-5-oxooxolan-3-yl (5R)-2-[(1E,3S,4R,5S,8S)-8-(2-bromo-5-hydroxyphenyl)-4-hydroxy-8-methoxy-3,5-dimethyloct-1-en-1-yl]-3,3,5-trimethyl-6-oxocyclohex-1-ene-1-carboxylate

Traditional Name

(2R,3R)-2-methyl-5-oxooxolan-3-yl (5R)-2-[(1E,3S,4R,5S,8S)-8-(2-bromo-5-hydroxyphenyl)-4-hydroxy-8-methoxy-3,5-dimethyloct-1-en-1-yl]-3,3,5-trimethyl-6-oxocyclohex-1-ene-1-carboxylate

CAS Registry Number

Not Available

SMILES

CO[C@@H](CC[C@H](C)[C@@H](O)[C@@H](C)\C=C\C1=C(C(=O)O[C@@H]2CC(=O)O[C@@H]2C)C(=O)[C@H](C)CC1(C)C)C1=C(Br)C=CC(O)=C1

InChI Identifier

InChI=1S/C32H43BrO8/c1-17(29(36)18(2)9-13-25(39-7)22-14-21(34)10-12-24(22)33)8-11-23-28(30(37)19(3)16-32(23,5)6)31(38)41-26-15-27(35)40-20(26)4/h8,10-12,14,17-20,25-26,29,34,36H,9,13,15-16H2,1-7H3/b11-8+/t17-,18-,19+,20+,25-,26+,29-/m0/s1

InChI Key

QKLWRXPNVSGLOD-BZILHIHASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Moorea producens	NPAtlas	31234410

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	5.36	ALOGPS
logP	6.54	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	8.92	ChemAxon
pKa (Strongest Basic)	-0.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	160.24 m³·mol⁻¹	ChemAxon
Polarizability	64.02 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA028822

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

76826978

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684847

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nagai H, Sato S, Iida K, Hayashi K, Kawaguchi M, Uchida H, Satake M: Oscillatoxin I: A New Aplysiatoxin Derivative, from a Marine Cyanobacterium. Toxins (Basel). 2019 Jun 21;11(6). pii: toxins11060366. doi: 10.3390/toxins11060366. [PubMed:31234410 ]

Showing NP-Card for Oscillatoxin I (NP0019954)

MOL for NP0019954 (Oscillatoxin I)

3D MOL for NP0019954 (Oscillatoxin I)

3D SDF for NP0019954 (Oscillatoxin I)

3D-SDF for NP0019954 (Oscillatoxin I)

PDB for NP0019954 (Oscillatoxin I)

3D PDB for NP0019954 (Oscillatoxin I)

SMILES for NP0019954 (Oscillatoxin I)

INCHI for NP0019954 (Oscillatoxin I)

Structure for NP0019954 (Oscillatoxin I)

3D Structure for NP0019954 (Oscillatoxin I)