NP-MRD: Showing NP-Card for 5-O-mycarosyltylactone (NP0022022)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 07:15:07 UTC

Updated at

2021-07-15 17:37:55 UTC

NP-MRD ID

NP0022022

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-O-mycarosyltylactone

Provided By

NPAtlas

Description

5-O-mycarosyltylactone is found in Streptomyces and Streptomyces fradiae mutant. 5-O-mycarosyltylactone was first documented in 1982 (PMID: 7096197).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108033D          

 88 89  0  0  0  0            999 V2000
    1.4452    2.0880   -2.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178    2.5451   -1.6933 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0842    1.7728   -0.4978 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4795    2.2331    0.7831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9281    2.4076    1.0700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7812    3.1982    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    1.0997    1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164    0.3811    0.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173    0.6459    2.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302    0.7103    3.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4836    1.2827    2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0823    2.5968    2.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546    0.5731    1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -0.7293    1.0363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6035   -1.7384    1.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146   -0.9687   -0.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7512    0.2946   -1.2733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7055   -0.0897   -2.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431   -1.9090   -0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058   -2.3359   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923   -3.2496   -0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246   -1.8413   -1.8234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0552   -1.7892   -1.1483 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6701   -2.9445   -1.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -0.5242   -1.6408 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6660   -1.0594   -2.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    0.2915   -0.5966 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6791   -0.0384   -0.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942   -0.6516    0.5739 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6924   -2.0215    0.4217 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0769   -1.9401   -0.1184 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7729   -3.2862   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870   -1.4693   -1.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939   -1.0152    0.7340 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0943   -0.7245    0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920    0.2995    0.9844 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9493    0.9442    2.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.1621    1.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    3.0222   -3.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    1.6495   -2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    1.5401   -3.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    2.6507   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    3.6174   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    2.1361   -0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867    3.2023    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854    1.5093    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    3.0019    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591    4.0809   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    3.6412    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011    2.5827   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    0.0391    3.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172    0.3470    4.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1780    2.4912    2.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7370    3.4340    2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9843    2.7639    4.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9168    1.0476    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426   -1.0675    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6150   -1.6119    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2027   -2.7717    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6609   -1.4766    2.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6590   -1.4606   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228    1.0271   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7665    0.7326   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -0.9318   -2.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861    0.7947   -3.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7327   -0.4693   -2.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -2.6050   -2.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -0.8944   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979   -1.7014   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390   -3.5998   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054   -0.0021   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -2.1573   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394   -0.7092   -3.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -0.6668   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -0.1138    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -0.7923    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314   -2.6822   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832   -2.4384    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -3.1756   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438   -3.4904    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686   -4.0493   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5415   -0.5698   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965   -1.5443    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6584   -1.5402    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    0.9812    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4789    1.8698    2.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0161    1.0266    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514    0.1327    2.9391 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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 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
 28 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
 31 33  1  6  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 27  3  1  0  0  0  0
 38 29  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  1  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  1  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 57  1  1  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 16 61  1  1  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  1  0  0  0
 24 70  1  0  0  0  0
 25 71  1  6  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 27 75  1  1  0  0  0
 29 76  1  1  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 83  1  1  0  0  0
 35 84  1  0  0  0  0
 36 85  1  6  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
M  END

     RDKit          3D

 88 89  0  0  0  0  0  0  0  0999 V2000
    1.4452    2.0880   -2.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178    2.5451   -1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    1.7728   -0.4978 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4795    2.2331    0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281    2.4076    1.0700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7812    3.1982    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    1.0997    1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164    0.3811    0.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173    0.6459    2.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302    0.7103    3.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4836    1.2827    2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0823    2.5968    2.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546    0.5731    1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -0.7293    1.0363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6035   -1.7384    1.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146   -0.9687   -0.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7512    0.2946   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   -0.0897   -2.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431   -1.9090   -0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058   -2.3359   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923   -3.2496   -0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246   -1.8413   -1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -1.7892   -1.1483 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6701   -2.9445   -1.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -0.5242   -1.6408 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6660   -1.0594   -2.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    0.2915   -0.5966 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6791   -0.0384   -0.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942   -0.6516    0.5739 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6924   -2.0215    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769   -1.9401   -0.1184 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7729   -3.2862   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870   -1.4693   -1.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939   -1.0152    0.7340 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0943   -0.7245    0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920    0.2995    0.9844 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9493    0.9442    2.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.1621    1.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    3.0222   -3.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    1.6495   -2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    1.5401   -3.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    2.6507   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    3.6174   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    2.1361   -0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867    3.2023    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854    1.5093    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    3.0019    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591    4.0809   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    3.6412    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011    2.5827   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    0.0391    3.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172    0.3470    4.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1780    2.4912    2.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7370    3.4340    2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9843    2.7639    4.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9168    1.0476    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426   -1.0675    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6150   -1.6119    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2027   -2.7717    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6609   -1.4766    2.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6590   -1.4606   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228    1.0271   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7665    0.7326   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -0.9318   -2.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861    0.7947   -3.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7327   -0.4693   -2.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -2.6050   -2.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -0.8944   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979   -1.7014   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390   -3.5998   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054   -0.0021   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -2.1573   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394   -0.7092   -3.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -0.6668   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -0.1138    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -0.7923    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314   -2.6822   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832   -2.4384    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -3.1756   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438   -3.4904    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686   -4.0493   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5415   -0.5698   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965   -1.5443    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6584   -1.5402    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    0.9812    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4789    1.8698    2.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0161    1.0266    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514    0.1327    2.9391 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  6
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 27  3  1  0
 38 29  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  1
  4 45  1  0
  4 46  1  0
  5 47  1  1
  6 48  1  0
  6 49  1  0
  6 50  1  0
  9 51  1  0
 10 52  1  0
 12 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  1
 15 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  1
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  1
 24 70  1  0
 25 71  1  6
 26 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  1
 29 76  1  1
 30 77  1  0
 30 78  1  0
 32 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 34 83  1  1
 35 84  1  0
 36 85  1  6
 37 86  1  0
 37 87  1  0
 37 88  1  0
M  END


  Mrv1652307042108033D          

 88 89  0  0  0  0            999 V2000
    1.4452    2.0880   -2.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178    2.5451   -1.6933 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0842    1.7728   -0.4978 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4795    2.2331    0.7831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9281    2.4076    1.0700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7812    3.1982    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    1.0997    1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164    0.3811    0.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173    0.6459    2.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302    0.7103    3.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4836    1.2827    2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0823    2.5968    2.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546    0.5731    1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -0.7293    1.0363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6035   -1.7384    1.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146   -0.9687   -0.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7512    0.2946   -1.2733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7055   -0.0897   -2.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431   -1.9090   -0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058   -2.3359   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923   -3.2496   -0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246   -1.8413   -1.8234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0552   -1.7892   -1.1483 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6701   -2.9445   -1.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -0.5242   -1.6408 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6660   -1.0594   -2.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    0.2915   -0.5966 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6791   -0.0384   -0.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942   -0.6516    0.5739 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6924   -2.0215    0.4217 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0769   -1.9401   -0.1184 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7729   -3.2862   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870   -1.4693   -1.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939   -1.0152    0.7340 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0943   -0.7245    0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920    0.2995    0.9844 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9493    0.9442    2.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.1621    1.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    3.0222   -3.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    1.6495   -2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    1.5401   -3.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    2.6507   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    3.6174   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    2.1361   -0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867    3.2023    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854    1.5093    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    3.0019    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591    4.0809   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    3.6412    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011    2.5827   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    0.0391    3.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172    0.3470    4.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1780    2.4912    2.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7370    3.4340    2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9843    2.7639    4.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9168    1.0476    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426   -1.0675    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6150   -1.6119    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2027   -2.7717    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6609   -1.4766    2.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6590   -1.4606   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228    1.0271   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7665    0.7326   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -0.9318   -2.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861    0.7947   -3.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7327   -0.4693   -2.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -2.6050   -2.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -0.8944   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979   -1.7014   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390   -3.5998   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054   -0.0021   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -2.1573   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394   -0.7092   -3.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -0.6668   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -0.1138    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -0.7923    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314   -2.6822   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832   -2.4384    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -3.1756   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438   -3.4904    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686   -4.0493   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5415   -0.5698   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965   -1.5443    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6584   -1.5402    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    0.9812    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4789    1.8698    2.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0161    1.0266    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514    0.1327    2.9391 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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 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
 28 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
 31 33  1  6  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 27  3  1  0  0  0  0
 38 29  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  1  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  1  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 57  1  1  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 16 61  1  1  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  1  0  0  0
 24 70  1  0  0  0  0
 25 71  1  6  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 27 75  1  1  0  0  0
 29 76  1  1  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 83  1  1  0  0  0
 35 84  1  0  0  0  0
 36 85  1  6  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022022

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(O[C@@]([H])(O[C@]2([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(\C([H])=C(/C(/[H])=C([H])\C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]1(O[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O8/c1-9-22-14-18(4)23(31)12-11-17(3)13-19(5)25(10-2)37-26(33)15-24(32)20(6)28(22)38-27-16-30(8,35)29(34)21(7)36-27/h11-13,18-22,24-25,27-29,32,34-35H,9-10,14-16H2,1-8H3/b12-11-,17-13-/t18-,19-,20+,21+,22+,24-,25-,27+,28-,29+,30-/m1/s1

> <INCHI_KEY>
VDKUUCYALVPBEM-CKSIJBBGSA-N

> <FORMULA>
C30H50O8

> <MOLECULAR_WEIGHT>
538.722

> <EXACT_MASS>
538.35056857

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
59.84373767981272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5S,6S,9R,11Z,13Z,15R,16R)-6-{[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
4.642739027333333

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.36208375792037

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.98946463774557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968772206407696

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002

> <JCHEM_REFRACTIVITY>
146.66880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S,6S,9R,11Z,13Z,15R,16R)-6-{[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 89  0  0  0  0  0  0  0  0999 V2000
    1.4452    2.0880   -2.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178    2.5451   -1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    1.7728   -0.4978 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4795    2.2331    0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281    2.4076    1.0700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7812    3.1982    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    1.0997    1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164    0.3811    0.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173    0.6459    2.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302    0.7103    3.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4836    1.2827    2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0823    2.5968    2.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546    0.5731    1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -0.7293    1.0363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6035   -1.7384    1.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146   -0.9687   -0.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7512    0.2946   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   -0.0897   -2.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431   -1.9090   -0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058   -2.3359   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923   -3.2496   -0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246   -1.8413   -1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -1.7892   -1.1483 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6701   -2.9445   -1.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -0.5242   -1.6408 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6660   -1.0594   -2.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    0.2915   -0.5966 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6791   -0.0384   -0.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942   -0.6516    0.5739 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6924   -2.0215    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769   -1.9401   -0.1184 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7729   -3.2862   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870   -1.4693   -1.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939   -1.0152    0.7340 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0943   -0.7245    0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920    0.2995    0.9844 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9493    0.9442    2.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.1621    1.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    3.0222   -3.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    1.6495   -2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    1.5401   -3.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    2.6507   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    3.6174   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    2.1361   -0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867    3.2023    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854    1.5093    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    3.0019    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591    4.0809   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    3.6412    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011    2.5827   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    0.0391    3.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172    0.3470    4.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1780    2.4912    2.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7370    3.4340    2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9843    2.7639    4.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9168    1.0476    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426   -1.0675    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6150   -1.6119    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2027   -2.7717    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6609   -1.4766    2.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6590   -1.4606   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228    1.0271   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7665    0.7326   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -0.9318   -2.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861    0.7947   -3.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7327   -0.4693   -2.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -2.6050   -2.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -0.8944   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979   -1.7014   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390   -3.5998   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054   -0.0021   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -2.1573   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394   -0.7092   -3.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -0.6668   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -0.1138    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -0.7923    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314   -2.6822   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832   -2.4384    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -3.1756   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438   -3.4904    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686   -4.0493   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5415   -0.5698   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965   -1.5443    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6584   -1.5402    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    0.9812    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4789    1.8698    2.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0161    1.0266    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514    0.1327    2.9391 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  6
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 27  3  1  0
 38 29  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  1
  4 45  1  0
  4 46  1  0
  5 47  1  1
  6 48  1  0
  6 49  1  0
  6 50  1  0
  9 51  1  0
 10 52  1  0
 12 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  1
 15 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  1
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  1
 24 70  1  0
 25 71  1  6
 26 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  1
 29 76  1  1
 30 77  1  0
 30 78  1  0
 32 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 34 83  1  1
 35 84  1  0
 36 85  1  6
 37 86  1  0
 37 87  1  0
 37 88  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       1.445   2.088  -2.925  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.718   2.545  -1.693  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.084   1.773  -0.498  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.480   2.233   0.783  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.928   2.408   1.070  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.781   3.198   0.107  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.621   1.100   1.405  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.716   0.381   0.343  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.117   0.646   2.664  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.330   0.710   3.188  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.484   1.283   2.528  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.082   2.597   2.977  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.055   0.573   1.530  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.640  -0.729   1.036  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.604  -1.738   1.729  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.615  -0.969  -0.434  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.751   0.295  -1.273  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.705  -0.090  -2.724  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.743  -1.909  -0.905  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.506  -2.336  -0.910  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.092  -3.250  -0.107  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.425  -1.841  -1.823  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.055  -1.789  -1.148  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.670  -2.945  -1.450  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.669  -0.524  -1.641  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.666  -1.059  -2.682  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.296   0.292  -0.597  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.679  -0.038  -0.569  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.094  -0.652   0.574  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.692  -2.022   0.422  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.077  -1.940  -0.118  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.773  -3.286  -0.146  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.087  -1.469  -1.428  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.894  -1.015   0.734  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.094  -0.725   0.095  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.192   0.300   0.984  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.949   0.944   2.154  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.896   0.162   1.379  0.00  0.00           O+0
HETATM   39  H   UNK     0       1.788   3.022  -3.527  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.423   1.650  -2.651  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.873   1.540  -3.659  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.371   2.651  -1.885  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.046   3.617  -1.527  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.179   2.136  -0.346  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.987   3.202   1.127  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.885   1.509   1.562  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.006   3.002   2.009  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.259   4.081  -0.254  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.662   3.641   0.690  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.301   2.583  -0.649  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.399   0.039   3.325  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.417   0.347   4.250  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.178   2.491   2.714  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.737   3.434   2.327  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.984   2.764   4.046  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.917   1.048   1.054  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.643  -1.067   1.446  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.615  -1.612   1.319  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.203  -2.772   1.650  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.661  -1.477   2.806  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.659  -1.461  -0.629  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.023   1.027  -0.951  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.766   0.733  -1.044  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.011  -0.932  -2.903  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.486   0.795  -3.362  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.733  -0.469  -2.999  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.375  -2.605  -2.652  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.682  -0.894  -2.297  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.198  -1.701  -0.058  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.439  -3.600  -0.728  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.105  -0.002  -2.245  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.669  -2.157  -2.725  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.439  -0.709  -3.704  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.667  -0.667  -2.376  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.936  -0.114   0.402  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.166  -0.792   1.222  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.031  -2.682  -0.163  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.783  -2.438   1.462  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.625  -3.176  -0.863  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.144  -3.490   0.898  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.069  -4.049  -0.488  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.542  -0.570  -1.475  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.096  -1.544   1.688  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.658  -1.540   0.115  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.295   0.981   0.143  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.479   1.870   2.477  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.016   1.027   1.860  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.951   0.133   2.939  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   42   43                                             
CONECT    3    2    4   27   44                                             
CONECT    4    3    5   45   46                                             
CONECT    5    4    6    7   47                                             
CONECT    6    5   48   49   50                                             
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   51                                                  
CONECT   10    9   11   52                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   53   54   55                                             
CONECT   13   11   14   56                                                  
CONECT   14   13   15   16   57                                             
CONECT   15   14   58   59   60                                             
CONECT   16   14   17   19   61                                             
CONECT   17   16   18   62   63                                             
CONECT   18   17   64   65   66                                             
CONECT   19   16   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   67   68                                             
CONECT   23   22   24   25   69                                             
CONECT   24   23   70                                                       
CONECT   25   23   26   27   71                                             
CONECT   26   25   72   73   74                                             
CONECT   27   25   28    3   75                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   38   76                                             
CONECT   30   29   31   77   78                                             
CONECT   31   30   32   33   34                                             
CONECT   32   31   79   80   81                                             
CONECT   33   31   82                                                       
CONECT   34   31   35   36   83                                             
CONECT   35   34   84                                                       
CONECT   36   34   37   38   85                                             
CONECT   37   36   86   87   88                                             
CONECT   38   36   29                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  178    0
END

RDKit          3D

88 89  0  0  0  0  0  0  0  0999 V2000
    1.4452    2.0880   -2.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178    2.5451   -1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    1.7728   -0.4978 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4795    2.2331    0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281    2.4076    1.0700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7812    3.1982    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    1.0997    1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164    0.3811    0.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173    0.6459    2.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302    0.7103    3.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4836    1.2827    2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0823    2.5968    2.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546    0.5731    1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -0.7293    1.0363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6035   -1.7384    1.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146   -0.9687   -0.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7512    0.2946   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   -0.0897   -2.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431   -1.9090   -0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058   -2.3359   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923   -3.2496   -0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246   -1.8413   -1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -1.7892   -1.1483 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6701   -2.9445   -1.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -0.5242   -1.6408 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6660   -1.0594   -2.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    0.2915   -0.5966 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6791   -0.0384   -0.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942   -0.6516    0.5739 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6924   -2.0215    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769   -1.9401   -0.1184 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7729   -3.2862   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870   -1.4693   -1.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939   -1.0152    0.7340 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0943   -0.7245    0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920    0.2995    0.9844 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9493    0.9442    2.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.1621    1.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    3.0222   -3.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    1.6495   -2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    1.5401   -3.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    2.6507   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    3.6174   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    2.1361   -0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867    3.2023    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854    1.5093    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    3.0019    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591    4.0809   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    3.6412    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011    2.5827   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    0.0391    3.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172    0.3470    4.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1780    2.4912    2.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7370    3.4340    2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9843    2.7639    4.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9168    1.0476    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426   -1.0675    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6150   -1.6119    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2027   -2.7717    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6609   -1.4766    2.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6590   -1.4606   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228    1.0271   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7665    0.7326   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -0.9318   -2.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861    0.7947   -3.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7327   -0.4693   -2.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -2.6050   -2.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -0.8944   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979   -1.7014   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390   -3.5998   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054   -0.0021   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -2.1573   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394   -0.7092   -3.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -0.6668   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -0.1138    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -0.7923    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314   -2.6822   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832   -2.4384    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -3.1756   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438   -3.4904    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686   -4.0493   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5415   -0.5698   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965   -1.5443    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6584   -1.5402    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    0.9812    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4789    1.8698    2.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0161    1.0266    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514    0.1327    2.9391 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  6
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 27  3  1  0
 38 29  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  1
  4 45  1  0
  4 46  1  0
  5 47  1  1
  6 48  1  0
  6 49  1  0
  6 50  1  0
  9 51  1  0
 10 52  1  0
 12 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  1
 15 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  1
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  1
 24 70  1  0
 25 71  1  6
 26 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  1
 29 76  1  1
 30 77  1  0
 30 78  1  0
 32 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 34 83  1  1
 35 84  1  0
 36 85  1  6
 37 86  1  0
 37 87  1  0
 37 88  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₈

Average Mass

538.7220 Da

Monoisotopic Mass

538.35057 Da

IUPAC Name

(4R,5S,6S,9R,11Z,13Z,15R,16R)-6-{[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

Traditional Name

(4R,5S,6S,9R,11Z,13Z,15R,16R)-6-{[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

CAS Registry Number

Not Available

SMILES

CC[C@H]1C[C@@H](C)C(=O)\C=C/C(/C)=C\[C@@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@H]1C[C@@](C)(O)[C@@H](O)[C@H](C)O1

InChI Identifier

InChI=1S/C30H50O8/c1-9-22-14-18(4)23(31)12-11-17(3)13-19(5)25(10-2)37-26(33)15-24(32)20(6)28(22)38-27-16-30(8,35)29(34)21(7)36-27/h11-13,18-22,24-25,27-29,32,34-35H,9-10,14-16H2,1-8H3/b12-11-,17-13-/t18-,19-,20+,21+,22+,24-,25-,27+,28-,29+,30-/m1/s1

InChI Key

VDKUUCYALVPBEM-CKSIJBBGSA-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	NPAtlas	7096197
Streptomyces fradiae mutant	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	3.22	ALOGPS
logP	4.64	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.99	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	146.67 m³·mol⁻¹	ChemAxon
Polarizability	59.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Jones ND, Chaney MO, Kirst HA, Wild GM, Baltz RH, Hamill RL, Paschal JW: Novel fermentation products from Streptomyces fradiae: X-ray crystal structure of 5-O-mycarosyltylactone and proof of the absolute configuration of tylosin. J Antibiot (Tokyo). 1982 Apr;35(4):420-5. doi: 10.7164/antibiotics.35.420. [PubMed:7096197 ]

Showing NP-Card for 5-O-mycarosyltylactone (NP0022022)

MOL for NP0022022 (5-O-mycarosyltylactone)

3D MOL for NP0022022 (5-O-mycarosyltylactone)

3D SDF for NP0022022 (5-O-mycarosyltylactone)

3D-SDF for NP0022022 (5-O-mycarosyltylactone)

PDB for NP0022022 (5-O-mycarosyltylactone)

3D PDB for NP0022022 (5-O-mycarosyltylactone)

SMILES for NP0022022 (5-O-mycarosyltylactone)

INCHI for NP0022022 (5-O-mycarosyltylactone)

Structure for NP0022022 (5-O-mycarosyltylactone)

3D Structure for NP0022022 (5-O-mycarosyltylactone)