NP-MRD: Showing NP-Card for CP-78545 (NP0015705)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-01-06 00:54:09 UTC

Updated at

2021-07-15 17:20:41 UTC

NP-MRD ID

NP0015705

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CP-78545

Provided By

NPAtlas

Description

CP-78545 is found in Streptomyces sp. and Streptomyces sp. N731-45. It was first documented in 1989 (PMID: 2759903). Based on a literature review very few articles have been published on (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl]oxan-2-yl]propanoic acid (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107113D          

 98 98  0  0  0  0            999 V2000
   10.4038   -1.1607   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429   -0.4716   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4673    0.2699    0.4682 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1289    0.0356   -0.1692 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7819   -1.4330   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0698    0.8435    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340    1.7619   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5723    2.0073   -1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093    2.5047    0.6550 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3113    2.2247    1.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9172    2.2937    0.0922 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9559    3.0961    0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451    0.8638    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    0.3435    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739   -1.0958    0.6460 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7696   -1.3243    0.0619 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5456   -2.7718    0.0468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6432   -3.2133    1.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633   -3.3380   -0.6195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7126   -2.9925   -2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -3.3978    0.1404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8610   -4.0080   -0.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332   -2.2248    0.6718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8096   -2.8658    1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176   -1.2826   -0.3721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0730   -0.7539   -1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -0.1215    0.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2499    0.8249    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813   -0.3237    0.3236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9127    0.9229    0.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1370    1.7745   -0.3859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7473    3.0503    0.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0175    4.0396   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7984    3.6520    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1510    3.8413    2.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    3.9942    0.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1534    1.1637   -1.3314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4337   -0.0477   -1.9442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1719   -0.9765   -0.7886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5342   -1.3696   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2636   -1.6953   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4687   -1.2390   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5416   -0.4437    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6675    1.3794    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4620   -0.0160    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1465    0.2915   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3254   -1.8103   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9881   -1.5329    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6586   -1.9990    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295    0.6323    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998    1.1803   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6564    2.2204   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0390    2.9312   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319    3.5905    0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    2.4190    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079    2.7562   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483    2.7051    1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    2.9726    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908    4.1722    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619    0.1895   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    1.0538    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   -1.4972    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468   -1.5938    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208   -0.9260   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -0.7408    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -3.2367   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -2.4825    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689   -4.4669   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550   -3.8009   -2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -2.0914   -2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -3.0319   -2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -4.2141    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   -4.6970   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -1.6423    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468   -3.8513    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609   -2.3146    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461   -3.0868    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -1.8934   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -0.0323   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112    0.4926   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152    1.7759    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510    1.1418    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117    0.3805    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993   -0.9535    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2694    2.0554   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7198    2.7924    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8892    3.7799   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0951    4.1977   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2414    5.0305   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884    4.6371    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0079    0.8333   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4859    1.8595   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5413    0.3087   -2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1466   -0.5356   -2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7204   -1.8884   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2790   -1.3188   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4468   -2.3944    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7517   -0.6881    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 29  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4 46  1  6  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 54  1  1  0  0  0
 10 55  1  0  0  0  0
 11 56  1  6  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 61  1  0  0  0  0
 15 62  1  0  0  0  0
 15 63  1  0  0  0  0
 16 64  1  0  0  0  0
 16 65  1  0  0  0  0
 17 66  1  6  0  0  0
 18 67  1  0  0  0  0
 19 68  1  6  0  0  0
 20 69  1  0  0  0  0
 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
 21 72  1  1  0  0  0
 22 73  1  0  0  0  0
 23 74  1  1  0  0  0
 24 75  1  0  0  0  0
 24 76  1  0  0  0  0
 24 77  1  0  0  0  0
 25 78  1  6  0  0  0
 26 79  1  0  0  0  0
 27 80  1  6  0  0  0
 28 81  1  0  0  0  0
 28 82  1  0  0  0  0
 28 83  1  0  0  0  0
 29 84  1  1  0  0  0
 31 85  1  6  0  0  0
 32 86  1  1  0  0  0
 33 87  1  0  0  0  0
 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
 36 90  1  0  0  0  0
 37 91  1  0  0  0  0
 37 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 39 95  1  6  0  0  0
 40 96  1  0  0  0  0
 40 97  1  0  0  0  0
 40 98  1  0  0  0  0
M  END

     RDKit          3D

 98 98  0  0  0  0  0  0  0  0999 V2000
   10.4038   -1.1607   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429   -0.4716   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4673    0.2699    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1289    0.0356   -0.1692 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7819   -1.4330   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0698    0.8435    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340    1.7619   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5723    2.0073   -1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093    2.5047    0.6550 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3113    2.2247    1.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9172    2.2937    0.0922 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9559    3.0961    0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451    0.8638    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    0.3435    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739   -1.0958    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696   -1.3243    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -2.7718    0.0468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6432   -3.2133    1.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633   -3.3380   -0.6195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7126   -2.9925   -2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -3.3978    0.1404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8610   -4.0080   -0.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332   -2.2248    0.6718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8096   -2.8658    1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176   -1.2826   -0.3721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0730   -0.7539   -1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -0.1215    0.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2499    0.8249    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813   -0.3237    0.3236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9127    0.9229    0.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1370    1.7745   -0.3859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7473    3.0503    0.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0175    4.0396   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7984    3.6520    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1510    3.8413    2.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    3.9942    0.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1534    1.1637   -1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4337   -0.0477   -1.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719   -0.9765   -0.7886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5342   -1.3696   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2636   -1.6953   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4687   -1.2390   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5416   -0.4437    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6675    1.3794    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4620   -0.0160    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1465    0.2915   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3254   -1.8103   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9881   -1.5329    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6586   -1.9990    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295    0.6323    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998    1.1803   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6564    2.2204   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0390    2.9312   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319    3.5905    0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    2.4190    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079    2.7562   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483    2.7051    1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    2.9726    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908    4.1722    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619    0.1895   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    1.0538    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   -1.4972    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468   -1.5938    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208   -0.9260   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -0.7408    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -3.2367   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -2.4825    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689   -4.4669   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550   -3.8009   -2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -2.0914   -2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -3.0319   -2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -4.2141    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   -4.6970   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -1.6423    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468   -3.8513    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609   -2.3146    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461   -3.0868    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -1.8934   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -0.0323   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112    0.4926   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152    1.7759    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510    1.1418    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117    0.3805    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993   -0.9535    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2694    2.0554   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7198    2.7924    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8892    3.7799   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0951    4.1977   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2414    5.0305   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884    4.6371    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0079    0.8333   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4859    1.8595   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5413    0.3087   -2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1466   -0.5356   -2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7204   -1.8884   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2790   -1.3188   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4468   -2.3944    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7517   -0.6881    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 31 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 29  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  6
  5 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  8 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  1
 10 55  1  0
 11 56  1  6
 12 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  6
 18 67  1  0
 19 68  1  6
 20 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  1
 22 73  1  0
 23 74  1  1
 24 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  6
 26 79  1  0
 27 80  1  6
 28 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  1
 31 85  1  6
 32 86  1  1
 33 87  1  0
 33 88  1  0
 33 89  1  0
 36 90  1  0
 37 91  1  0
 37 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  6
 40 96  1  0
 40 97  1  0
 40 98  1  0
M  END


  Mrv1652307042107113D          

 98 98  0  0  0  0            999 V2000
   10.4038   -1.1607   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429   -0.4716   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4673    0.2699    0.4682 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1289    0.0356   -0.1692 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7819   -1.4330   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0698    0.8435    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340    1.7619   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5723    2.0073   -1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093    2.5047    0.6550 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3113    2.2247    1.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9172    2.2937    0.0922 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9559    3.0961    0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451    0.8638    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    0.3435    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739   -1.0958    0.6460 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7696   -1.3243    0.0619 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5456   -2.7718    0.0468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6432   -3.2133    1.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633   -3.3380   -0.6195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7126   -2.9925   -2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -3.3978    0.1404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8610   -4.0080   -0.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332   -2.2248    0.6718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8096   -2.8658    1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176   -1.2826   -0.3721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0730   -0.7539   -1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -0.1215    0.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2499    0.8249    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813   -0.3237    0.3236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9127    0.9229    0.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1370    1.7745   -0.3859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7473    3.0503    0.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0175    4.0396   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7984    3.6520    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1510    3.8413    2.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    3.9942    0.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1534    1.1637   -1.3314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4337   -0.0477   -1.9442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1719   -0.9765   -0.7886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5342   -1.3696   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2636   -1.6953   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4687   -1.2390   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5416   -0.4437    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6675    1.3794    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4620   -0.0160    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1465    0.2915   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3254   -1.8103   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9881   -1.5329    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6586   -1.9990    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295    0.6323    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998    1.1803   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6564    2.2204   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0390    2.9312   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319    3.5905    0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    2.4190    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079    2.7562   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483    2.7051    1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    2.9726    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908    4.1722    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619    0.1895   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    1.0538    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   -1.4972    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468   -1.5938    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208   -0.9260   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -0.7408    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -3.2367   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -2.4825    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689   -4.4669   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550   -3.8009   -2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -2.0914   -2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -3.0319   -2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -4.2141    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   -4.6970   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -1.6423    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468   -3.8513    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609   -2.3146    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461   -3.0868    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -1.8934   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -0.0323   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112    0.4926   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152    1.7759    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510    1.1418    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117    0.3805    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993   -0.9535    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2694    2.0554   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7198    2.7924    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8892    3.7799   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0951    4.1977   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2414    5.0305   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884    4.6371    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0079    0.8333   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4859    1.8595   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5413    0.3087   -2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1466   -0.5356   -2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7204   -1.8884   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2790   -1.3188   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4468   -2.3944    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7517   -0.6881    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 29  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4 46  1  6  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 54  1  1  0  0  0
 10 55  1  0  0  0  0
 11 56  1  6  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 61  1  0  0  0  0
 15 62  1  0  0  0  0
 15 63  1  0  0  0  0
 16 64  1  0  0  0  0
 16 65  1  0  0  0  0
 17 66  1  6  0  0  0
 18 67  1  0  0  0  0
 19 68  1  6  0  0  0
 20 69  1  0  0  0  0
 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
 21 72  1  1  0  0  0
 22 73  1  0  0  0  0
 23 74  1  1  0  0  0
 24 75  1  0  0  0  0
 24 76  1  0  0  0  0
 24 77  1  0  0  0  0
 25 78  1  6  0  0  0
 26 79  1  0  0  0  0
 27 80  1  6  0  0  0
 28 81  1  0  0  0  0
 28 82  1  0  0  0  0
 28 83  1  0  0  0  0
 29 84  1  1  0  0  0
 31 85  1  6  0  0  0
 32 86  1  1  0  0  0
 33 87  1  0  0  0  0
 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
 36 90  1  0  0  0  0
 37 91  1  0  0  0  0
 37 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 39 95  1  6  0  0  0
 40 96  1  0  0  0  0
 40 97  1  0  0  0  0
 40 98  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015705

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(C([H])([H])[H])[C@@]1([H])O[C@]([H])([C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])=C([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H58O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h10-11,14,18-21,23-32,34-37H,1,12-13,15-17H2,2-9H3,(H,38,39)/b14-11+,22-18+/t19-,20-,21+,23+,24+,25+,26+,27-,28+,29-,30+,31+,32+/m1/s1

> <INCHI_KEY>
CHYQBJKLYBRPQK-FXLACHKASA-N

> <FORMULA>
C33H58O7

> <MOLECULAR_WEIGHT>
566.82

> <EXACT_MASS>
566.418254208

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
66.27642591628343

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl]oxan-2-yl]propanoic acid

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
5.405977752333333

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.155254958115567

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.445573242989485

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1467303293710667

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
162.43550000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl]oxan-2-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98 98  0  0  0  0  0  0  0  0999 V2000
   10.4038   -1.1607   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429   -0.4716   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4673    0.2699    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1289    0.0356   -0.1692 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7819   -1.4330   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0698    0.8435    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340    1.7619   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5723    2.0073   -1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093    2.5047    0.6550 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3113    2.2247    1.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9172    2.2937    0.0922 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9559    3.0961    0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451    0.8638    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    0.3435    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739   -1.0958    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696   -1.3243    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -2.7718    0.0468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6432   -3.2133    1.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633   -3.3380   -0.6195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7126   -2.9925   -2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -3.3978    0.1404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8610   -4.0080   -0.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332   -2.2248    0.6718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8096   -2.8658    1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176   -1.2826   -0.3721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0730   -0.7539   -1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -0.1215    0.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2499    0.8249    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813   -0.3237    0.3236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9127    0.9229    0.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1370    1.7745   -0.3859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7473    3.0503    0.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0175    4.0396   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7984    3.6520    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1510    3.8413    2.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    3.9942    0.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1534    1.1637   -1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4337   -0.0477   -1.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719   -0.9765   -0.7886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5342   -1.3696   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2636   -1.6953   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4687   -1.2390   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5416   -0.4437    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6675    1.3794    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4620   -0.0160    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1465    0.2915   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3254   -1.8103   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9881   -1.5329    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6586   -1.9990    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295    0.6323    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998    1.1803   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6564    2.2204   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0390    2.9312   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319    3.5905    0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    2.4190    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079    2.7562   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483    2.7051    1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    2.9726    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908    4.1722    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619    0.1895   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    1.0538    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   -1.4972    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468   -1.5938    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208   -0.9260   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -0.7408    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -3.2367   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -2.4825    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689   -4.4669   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550   -3.8009   -2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -2.0914   -2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -3.0319   -2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -4.2141    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   -4.6970   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -1.6423    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468   -3.8513    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609   -2.3146    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461   -3.0868    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -1.8934   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -0.0323   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112    0.4926   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152    1.7759    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510    1.1418    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117    0.3805    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993   -0.9535    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2694    2.0554   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7198    2.7924    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8892    3.7799   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0951    4.1977   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2414    5.0305   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884    4.6371    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0079    0.8333   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4859    1.8595   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5413    0.3087   -2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1466   -0.5356   -2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7204   -1.8884   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2790   -1.3188   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4468   -2.3944    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7517   -0.6881    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 31 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 29  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  6
  5 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  8 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  1
 10 55  1  0
 11 56  1  6
 12 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  6
 18 67  1  0
 19 68  1  6
 20 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  1
 22 73  1  0
 23 74  1  1
 24 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  6
 26 79  1  0
 27 80  1  6
 28 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  1
 31 85  1  6
 32 86  1  1
 33 87  1  0
 33 88  1  0
 33 89  1  0
 36 90  1  0
 37 91  1  0
 37 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  6
 40 96  1  0
 40 97  1  0
 40 98  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      10.404  -1.161  -1.287  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.543  -0.472  -0.194  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.467   0.270   0.468  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.129   0.036  -0.169  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.782  -1.433  -0.073  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.070   0.844   0.511  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.334   1.762  -0.098  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.572   2.007  -1.543  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.309   2.505   0.655  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.311   2.225   2.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.917   2.294   0.092  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.956   3.096   0.943  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.545   0.864   0.065  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.506   0.344   0.704  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.174  -1.096   0.646  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.770  -1.324   0.062  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.546  -2.772   0.047  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.643  -3.213   1.392  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.663  -3.338  -0.620  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.713  -2.993  -2.073  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.901  -3.398   0.140  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.861  -4.008  -0.750  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.633  -2.225   0.672  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.810  -2.866   1.430  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.118  -1.283  -0.372  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.073  -0.754  -1.118  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.939  -0.122   0.009  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.250   0.825   0.972  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.381  -0.324   0.324  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.913   0.923   0.647  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.137   1.775  -0.386  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.747   3.050   0.154  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.018   4.040  -0.960  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.798   3.652   1.094  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.151   3.841   2.281  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.538   3.994   0.641  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.153   1.164  -1.331  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.434  -0.048  -1.944  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.172  -0.977  -0.789  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.534  -1.370  -0.223  0.00  0.00           C+0
HETATM   41  H   UNK     0      11.264  -1.695  -1.726  0.00  0.00           H+0
HETATM   42  H   UNK     0       9.469  -1.239  -1.823  0.00  0.00           H+0
HETATM   43  H   UNK     0      11.542  -0.444   0.268  0.00  0.00           H+0
HETATM   44  H   UNK     0       9.668   1.379   0.431  0.00  0.00           H+0
HETATM   45  H   UNK     0       9.462  -0.016   1.547  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.146   0.292  -1.249  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.325  -1.810  -1.003  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.988  -1.533   0.733  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.659  -1.999   0.267  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.930   0.632   1.570  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.200   1.180  -2.168  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.656   2.220  -1.710  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.039   2.931  -1.890  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.532   3.591   0.525  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.166   2.419   2.432  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.908   2.756  -0.911  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.048   2.705   1.989  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.905   2.973   0.557  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.191   4.172   0.935  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.162   0.190  -0.518  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.896   1.054   1.288  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.248  -1.497   1.674  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.947  -1.594   0.042  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.821  -0.926  -0.967  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.093  -0.741   0.716  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.459  -3.237  -0.440  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.464  -2.482   2.015  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.369  -4.467  -0.664  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.155  -3.801  -2.651  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.113  -2.091  -2.345  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.718  -3.032  -2.524  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.786  -4.214   0.923  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.402  -4.697  -1.292  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.081  -1.642   1.431  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.447  -3.851   1.789  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.061  -2.315   2.342  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.646  -3.087   0.745  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.706  -1.893  -1.102  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.373  -0.032  -1.711  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.011   0.493  -0.956  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.915   1.776   0.507  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.951   1.142   1.793  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.312   0.381   1.392  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.599  -0.954   1.212  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.269   2.055  -1.007  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.720   2.792   0.608  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.889   3.780  -1.571  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.095   4.198  -1.563  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.241   5.030  -0.480  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.988   4.637   1.195  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.008   0.833  -0.701  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.486   1.859  -2.119  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.541   0.309  -2.456  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.147  -0.536  -2.612  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.720  -1.888  -1.162  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.279  -1.319  -1.017  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.447  -2.394   0.193  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.752  -0.688   0.630  0.00  0.00           H+0
CONECT    1    2   41   42                                                  
CONECT    2    1    3   43                                                  
CONECT    3    2    4   44   45                                             
CONECT    4    3    5    6   46                                             
CONECT    5    4   47   48   49                                             
CONECT    6    4    7   50                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   51   52   53                                             
CONECT    9    7   10   11   54                                             
CONECT   10    9   55                                                       
CONECT   11    9   12   13   56                                             
CONECT   12   11   57   58   59                                             
CONECT   13   11   14   60                                                  
CONECT   14   13   15   61                                                  
CONECT   15   14   16   62   63                                             
CONECT   16   15   17   64   65                                             
CONECT   17   16   18   19   66                                             
CONECT   18   17   67                                                       
CONECT   19   17   20   21   68                                             
CONECT   20   19   69   70   71                                             
CONECT   21   19   22   23   72                                             
CONECT   22   21   73                                                       
CONECT   23   21   24   25   74                                             
CONECT   24   23   75   76   77                                             
CONECT   25   23   26   27   78                                             
CONECT   26   25   79                                                       
CONECT   27   25   28   29   80                                             
CONECT   28   27   81   82   83                                             
CONECT   29   27   30   39   84                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   37   85                                             
CONECT   32   31   33   34   86                                             
CONECT   33   32   87   88   89                                             
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   90                                                       
CONECT   37   31   38   91   92                                             
CONECT   38   37   39   93   94                                             
CONECT   39   38   40   29   95                                             
CONECT   40   39   96   97   98                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   33                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
CONECT   97   40                                                            
CONECT   98   40                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  196    0
END

RDKit          3D

98 98  0  0  0  0  0  0  0  0999 V2000
   10.4038   -1.1607   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429   -0.4716   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4673    0.2699    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1289    0.0356   -0.1692 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7819   -1.4330   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0698    0.8435    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340    1.7619   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5723    2.0073   -1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093    2.5047    0.6550 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3113    2.2247    1.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9172    2.2937    0.0922 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9559    3.0961    0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451    0.8638    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    0.3435    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739   -1.0958    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696   -1.3243    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -2.7718    0.0468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6432   -3.2133    1.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633   -3.3380   -0.6195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7126   -2.9925   -2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -3.3978    0.1404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8610   -4.0080   -0.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332   -2.2248    0.6718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8096   -2.8658    1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176   -1.2826   -0.3721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0730   -0.7539   -1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -0.1215    0.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2499    0.8249    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813   -0.3237    0.3236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9127    0.9229    0.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1370    1.7745   -0.3859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7473    3.0503    0.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0175    4.0396   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7984    3.6520    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1510    3.8413    2.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    3.9942    0.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1534    1.1637   -1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4337   -0.0477   -1.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719   -0.9765   -0.7886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5342   -1.3696   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2636   -1.6953   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4687   -1.2390   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5416   -0.4437    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6675    1.3794    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4620   -0.0160    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1465    0.2915   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3254   -1.8103   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9881   -1.5329    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6586   -1.9990    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295    0.6323    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998    1.1803   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6564    2.2204   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0390    2.9312   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319    3.5905    0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    2.4190    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079    2.7562   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483    2.7051    1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    2.9726    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908    4.1722    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619    0.1895   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    1.0538    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   -1.4972    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468   -1.5938    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208   -0.9260   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -0.7408    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -3.2367   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -2.4825    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689   -4.4669   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550   -3.8009   -2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -2.0914   -2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -3.0319   -2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -4.2141    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   -4.6970   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -1.6423    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468   -3.8513    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609   -2.3146    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461   -3.0868    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -1.8934   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -0.0323   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112    0.4926   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152    1.7759    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510    1.1418    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117    0.3805    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993   -0.9535    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2694    2.0554   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7198    2.7924    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8892    3.7799   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0951    4.1977   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2414    5.0305   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884    4.6371    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0079    0.8333   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4859    1.8595   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5413    0.3087   -2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1466   -0.5356   -2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7204   -1.8884   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2790   -1.3188   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4468   -2.3944    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7517   -0.6881    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 31 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 29  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  6
  5 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  8 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  1
 10 55  1  0
 11 56  1  6
 12 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  6
 18 67  1  0
 19 68  1  6
 20 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  1
 22 73  1  0
 23 74  1  1
 24 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  6
 26 79  1  0
 27 80  1  6
 28 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  1
 31 85  1  6
 32 86  1  1
 33 87  1  0
 33 88  1  0
 33 89  1  0
 36 90  1  0
 37 91  1  0
 37 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  6
 40 96  1  0
 40 97  1  0
 40 98  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-[(2S,5S,6S)-5-Methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl]oxan-2-yl]propanoate	Generator

Chemical Formula

C₃₃H₅₈O₇

Average Mass

566.8200 Da

Monoisotopic Mass

566.41825 Da

IUPAC Name

(2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl]oxan-2-yl]propanoic acid

Traditional Name

(2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl]oxan-2-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](CC=C)\C=C(/C)[C@H](O)[C@H](C)\C=C\CC[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O[C@@H](CC[C@@H]1C)[C@H](C)C(O)=O

InChI Identifier

InChI=1S/C33H58O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h10-11,14,18-21,23-32,34-37H,1,12-13,15-17H2,2-9H3,(H,38,39)/b14-11+,22-18+/t19-,20-,21+,23+,24+,25+,26+,27-,28+,29-,30+,31+,32+/m1/s1

InChI Key

CHYQBJKLYBRPQK-FXLACHKASA-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
Streptomyces sp.	NPAtlas	2759903
Streptomyces sp. N731-45	Bacteria	KNApSAcK

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	4.46	ALOGPS
logP	5.41	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	162.44 m³·mol⁻¹	ChemAxon
Polarizability	66.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA017373

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440442

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134692104

PDB ID

Not Available

ChEBI ID

141374

Good Scents ID

Not Available

References

General References

Dirlam JP, Belton AM, Chang SP, Cullen WP, Huang LH, Kojima Y, Maeda H, Nishiyama S, Oscarson JR, Sakakibara T, et al.: CP-78,545, a new monocarboxylic acid ionophore antibiotic related to zincophorin and produced by a Streptomyces. J Antibiot (Tokyo). 1989 Aug;42(8):1213-20. doi: 10.7164/antibiotics.42.1213. [PubMed:2759903 ]
Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398 ]
Authors unspecified: Ozanimod. 2012. [PubMed:34383397 ]
Authors unspecified: Ponesimod. 2012. [PubMed:34383396 ]
Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147 ]

Showing NP-Card for CP-78545 (NP0015705)

MOL for NP0015705 (CP-78545)

3D MOL for NP0015705 (CP-78545)

3D SDF for NP0015705 (CP-78545)

3D-SDF for NP0015705 (CP-78545)

PDB for NP0015705 (CP-78545)

3D PDB for NP0015705 (CP-78545)

SMILES for NP0015705 (CP-78545)

INCHI for NP0015705 (CP-78545)

Structure for NP0015705 (CP-78545)

3D Structure for NP0015705 (CP-78545)