NP-MRD: Showing NP-Card for Alterbrassinoid D (NP0020633)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 06:01:53 UTC

Updated at

2021-07-15 17:34:11 UTC

NP-MRD ID

NP0020633

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Alterbrassinoid D

Provided By

NPAtlas

Description

Alterbrassinoid D is found in Alternaria brassicicola.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107533D          

112117  0  0  0  0            999 V2000
   -3.8039    1.1014    5.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220    1.8897    4.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928    1.4159    2.9817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1707    0.3593    2.4652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2269   -0.7456    3.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6266    0.8481    2.3144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2109   -0.2112    1.4117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0530   -0.9917    0.8530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9324   -0.0740    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710    0.4593    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763    0.3133   -0.8562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2011    1.0474   -1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   -1.1165   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -1.2448   -2.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -2.5172   -2.6788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8057   -2.3991   -4.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -2.8910   -2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147    0.0881   -2.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    0.4582   -3.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    0.8719   -1.0583 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0704    0.6728   -0.0339 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4177    1.3602   -0.0984 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1324    0.8879    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    0.5084    1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    0.3372    1.0549 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1416   -0.9034    1.6385 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3736   -1.0329    2.9681 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4555    0.1486    3.0606 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2273    1.1651    3.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -0.0181    3.7745 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2616   -0.3891    5.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318   -1.5523    5.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841    0.5500   -0.3891 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2769    0.5422   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169   -0.3222   -1.3545 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8115   -1.5891   -0.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701    0.1649   -1.9917 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1802    1.3020   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    2.2726   -2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372    2.1584   -3.4426 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5183    1.7058   -3.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366    2.2842   -4.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    3.6101   -1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    4.5858   -2.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    3.8062   -0.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291    2.7889    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565    2.9000    1.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080   -2.2896   -0.7299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3266   -2.4293   -1.1086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4265   -2.2702   -2.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3356   -1.5888   -0.4663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0924   -0.6584   -1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664    0.2450    5.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281    1.7660    6.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574    0.7968    5.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693    2.3275    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    0.9853    3.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559   -1.0835    3.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5334    1.8312    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204    0.9113    3.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8569   -0.8401    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8256    0.2913    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878   -1.8381    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    1.1120    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524    1.6647   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656    1.7627   -2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573    0.3580   -2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -3.3801   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -1.7970   -4.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -1.9344   -4.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277   -3.4106   -4.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -2.5279   -3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978   -2.5882   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -4.0211   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    1.9103   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    0.8817    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886   -0.4399    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    0.8287    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299    1.1846    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149   -1.8480    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325   -0.7900    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281   -1.0380    3.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -1.9542    2.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205    0.8114    4.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -0.6948    3.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158    1.0368    3.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -1.5462    6.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740   -1.8129    5.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169   -2.4204    5.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    1.6118   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7293    1.5601   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862    0.2794   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7572   -0.1397    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -0.6541   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -2.1680   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    0.0904   -3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -0.6937   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    3.3456   -3.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449    2.0556   -2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669    0.7120   -3.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305    2.3205   -4.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178    1.3053   -5.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    2.9555   -4.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    2.7448   -5.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -3.2673   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376   -2.2147    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -3.5218   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595   -2.8080   -2.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1794   -2.3294   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1841   -0.8406   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7177   -0.8457   -2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9591    0.3924   -1.1870 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  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  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
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 13 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
  9  4  1  0  0  0  0
 20 11  1  0  0  0  0
 38 22  1  0  0  0  0
 51  8  1  0  0  0  0
 46 22  1  0  0  0  0
 28 24  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  3 56  1  0  0  0  0
  3 57  1  0  0  0  0
  5 58  1  0  0  0  0
  6 59  1  0  0  0  0
  6 60  1  0  0  0  0
  7 61  1  0  0  0  0
  7 62  1  0  0  0  0
  8 63  1  1  0  0  0
 10 64  1  0  0  0  0
 12 65  1  0  0  0  0
 12 66  1  0  0  0  0
 12 67  1  0  0  0  0
 15 68  1  6  0  0  0
 16 69  1  0  0  0  0
 16 70  1  0  0  0  0
 16 71  1  0  0  0  0
 17 72  1  0  0  0  0
 17 73  1  0  0  0  0
 17 74  1  0  0  0  0
 20 75  1  6  0  0  0
 21 76  1  0  0  0  0
 21 77  1  0  0  0  0
 23 78  1  0  0  0  0
 25 79  1  1  0  0  0
 26 80  1  0  0  0  0
 26 81  1  0  0  0  0
 27 82  1  0  0  0  0
 27 83  1  0  0  0  0
 29 84  1  0  0  0  0
 30 85  1  0  0  0  0
 30 86  1  0  0  0  0
 32 87  1  0  0  0  0
 32 88  1  0  0  0  0
 32 89  1  0  0  0  0
 33 90  1  1  0  0  0
 34 91  1  0  0  0  0
 34 92  1  0  0  0  0
 34 93  1  0  0  0  0
 35 94  1  6  0  0  0
 36 95  1  0  0  0  0
 37 96  1  0  0  0  0
 37 97  1  0  0  0  0
 40 98  1  1  0  0  0
 41 99  1  0  0  0  0
 41100  1  0  0  0  0
 41101  1  0  0  0  0
 42102  1  0  0  0  0
 42103  1  0  0  0  0
 42104  1  0  0  0  0
 48105  1  0  0  0  0
 48106  1  0  0  0  0
 49107  1  6  0  0  0
 50108  1  0  0  0  0
 51109  1  1  0  0  0
 52110  1  0  0  0  0
 52111  1  0  0  0  0
 52112  1  0  0  0  0
M  END

     RDKit          3D

112117  0  0  0  0  0  0  0  0999 V2000
   -3.8039    1.1014    5.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220    1.8897    4.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928    1.4159    2.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707    0.3593    2.4652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2269   -0.7456    3.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6266    0.8481    2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2109   -0.2112    1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530   -0.9917    0.8530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9324   -0.0740    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710    0.4593    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763    0.3133   -0.8562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2011    1.0474   -1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   -1.1165   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -1.2448   -2.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -2.5172   -2.6788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8057   -2.3991   -4.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -2.8910   -2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147    0.0881   -2.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    0.4582   -3.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    0.8719   -1.0583 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0704    0.6728   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177    1.3602   -0.0984 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1324    0.8879    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    0.5084    1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    0.3372    1.0549 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1416   -0.9034    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -1.0329    2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    0.1486    3.0606 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2273    1.1651    3.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -0.0181    3.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616   -0.3891    5.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318   -1.5523    5.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841    0.5500   -0.3891 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2769    0.5422   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169   -0.3222   -1.3545 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8115   -1.5891   -0.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701    0.1649   -1.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    1.3020   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    2.2726   -2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372    2.1584   -3.4426 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5183    1.7058   -3.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366    2.2842   -4.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    3.6101   -1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    4.5858   -2.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    3.8062   -0.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291    2.7889    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565    2.9000    1.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080   -2.2896   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3266   -2.4293   -1.1086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4265   -2.2702   -2.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3356   -1.5888   -0.4663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0924   -0.6584   -1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664    0.2450    5.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281    1.7660    6.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574    0.7968    5.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693    2.3275    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    0.9853    3.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559   -1.0835    3.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5334    1.8312    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204    0.9113    3.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8569   -0.8401    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8256    0.2913    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878   -1.8381    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    1.1120    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524    1.6647   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656    1.7627   -2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573    0.3580   -2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -3.3801   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -1.7970   -4.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -1.9344   -4.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277   -3.4106   -4.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -2.5279   -3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978   -2.5882   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -4.0211   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    1.9103   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    0.8817    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886   -0.4399    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    0.8287    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299    1.1846    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149   -1.8480    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325   -0.7900    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281   -1.0380    3.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -1.9542    2.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205    0.8114    4.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -0.6948    3.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158    1.0368    3.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -1.5462    6.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740   -1.8129    5.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169   -2.4204    5.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    1.6118   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7293    1.5601   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862    0.2794   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7572   -0.1397    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -0.6541   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -2.1680   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    0.0904   -3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -0.6937   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    3.3456   -3.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449    2.0556   -2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669    0.7120   -3.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305    2.3205   -4.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178    1.3053   -5.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    2.9555   -4.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    2.7448   -5.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -3.2673   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376   -2.2147    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -3.5218   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595   -2.8080   -2.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1794   -2.3294   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1841   -0.8406   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7177   -0.8457   -2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9591    0.3924   -1.1870 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  1
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 14 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 25 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 39 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 13 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
  9  4  1  0
 20 11  1  0
 38 22  1  0
 51  8  1  0
 46 22  1  0
 28 24  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  3 56  1  0
  3 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  1
 10 64  1  0
 12 65  1  0
 12 66  1  0
 12 67  1  0
 15 68  1  6
 16 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 17 73  1  0
 17 74  1  0
 20 75  1  6
 21 76  1  0
 21 77  1  0
 23 78  1  0
 25 79  1  1
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 29 84  1  0
 30 85  1  0
 30 86  1  0
 32 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  1
 34 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  6
 36 95  1  0
 37 96  1  0
 37 97  1  0
 40 98  1  1
 41 99  1  0
 41100  1  0
 41101  1  0
 42102  1  0
 42103  1  0
 42104  1  0
 48105  1  0
 48106  1  0
 49107  1  6
 50108  1  0
 51109  1  1
 52110  1  0
 52111  1  0
 52112  1  0
M  END


  Mrv1652307042107533D          

112117  0  0  0  0            999 V2000
   -3.8039    1.1014    5.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220    1.8897    4.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928    1.4159    2.9817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1707    0.3593    2.4652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2269   -0.7456    3.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6266    0.8481    2.3144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2109   -0.2112    1.4117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0530   -0.9917    0.8530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9324   -0.0740    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710    0.4593    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763    0.3133   -0.8562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2011    1.0474   -1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   -1.1165   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -1.2448   -2.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -2.5172   -2.6788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8057   -2.3991   -4.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -2.8910   -2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147    0.0881   -2.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    0.4582   -3.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    0.8719   -1.0583 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0704    0.6728   -0.0339 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4177    1.3602   -0.0984 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1324    0.8879    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    0.5084    1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    0.3372    1.0549 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1416   -0.9034    1.6385 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3736   -1.0329    2.9681 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4555    0.1486    3.0606 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2273    1.1651    3.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -0.0181    3.7745 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2616   -0.3891    5.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318   -1.5523    5.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841    0.5500   -0.3891 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2769    0.5422   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169   -0.3222   -1.3545 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8115   -1.5891   -0.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701    0.1649   -1.9917 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1802    1.3020   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    2.2726   -2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372    2.1584   -3.4426 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5183    1.7058   -3.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366    2.2842   -4.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    3.6101   -1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    4.5858   -2.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    3.8062   -0.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291    2.7889    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565    2.9000    1.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080   -2.2896   -0.7299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3266   -2.4293   -1.1086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4265   -2.2702   -2.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3356   -1.5888   -0.4663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0924   -0.6584   -1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664    0.2450    5.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281    1.7660    6.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574    0.7968    5.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693    2.3275    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    0.9853    3.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559   -1.0835    3.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5334    1.8312    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204    0.9113    3.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8569   -0.8401    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8256    0.2913    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878   -1.8381    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    1.1120    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524    1.6647   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656    1.7627   -2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573    0.3580   -2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -3.3801   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -1.7970   -4.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -1.9344   -4.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277   -3.4106   -4.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -2.5279   -3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978   -2.5882   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -4.0211   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    1.9103   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    0.8817    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886   -0.4399    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    0.8287    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299    1.1846    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149   -1.8480    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325   -0.7900    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281   -1.0380    3.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -1.9542    2.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205    0.8114    4.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -0.6948    3.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158    1.0368    3.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -1.5462    6.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740   -1.8129    5.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169   -2.4204    5.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    1.6118   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7293    1.5601   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862    0.2794   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7572   -0.1397    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -0.6541   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -2.1680   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    0.0904   -3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -0.6937   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    3.3456   -3.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449    2.0556   -2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669    0.7120   -3.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305    2.3205   -4.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178    1.3053   -5.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    2.9555   -4.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    2.7448   -5.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -3.2673   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376   -2.2147    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -3.5218   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595   -2.8080   -2.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1794   -2.3294   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1841   -0.8406   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7177   -0.8457   -2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9591    0.3924   -1.1870 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  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  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
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 13 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
  9  4  1  0  0  0  0
 20 11  1  0  0  0  0
 38 22  1  0  0  0  0
 51  8  1  0  0  0  0
 46 22  1  0  0  0  0
 28 24  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  3 56  1  0  0  0  0
  3 57  1  0  0  0  0
  5 58  1  0  0  0  0
  6 59  1  0  0  0  0
  6 60  1  0  0  0  0
  7 61  1  0  0  0  0
  7 62  1  0  0  0  0
  8 63  1  1  0  0  0
 10 64  1  0  0  0  0
 12 65  1  0  0  0  0
 12 66  1  0  0  0  0
 12 67  1  0  0  0  0
 15 68  1  6  0  0  0
 16 69  1  0  0  0  0
 16 70  1  0  0  0  0
 16 71  1  0  0  0  0
 17 72  1  0  0  0  0
 17 73  1  0  0  0  0
 17 74  1  0  0  0  0
 20 75  1  6  0  0  0
 21 76  1  0  0  0  0
 21 77  1  0  0  0  0
 23 78  1  0  0  0  0
 25 79  1  1  0  0  0
 26 80  1  0  0  0  0
 26 81  1  0  0  0  0
 27 82  1  0  0  0  0
 27 83  1  0  0  0  0
 29 84  1  0  0  0  0
 30 85  1  0  0  0  0
 30 86  1  0  0  0  0
 32 87  1  0  0  0  0
 32 88  1  0  0  0  0
 32 89  1  0  0  0  0
 33 90  1  1  0  0  0
 34 91  1  0  0  0  0
 34 92  1  0  0  0  0
 34 93  1  0  0  0  0
 35 94  1  6  0  0  0
 36 95  1  0  0  0  0
 37 96  1  0  0  0  0
 37 97  1  0  0  0  0
 40 98  1  1  0  0  0
 41 99  1  0  0  0  0
 41100  1  0  0  0  0
 41101  1  0  0  0  0
 42102  1  0  0  0  0
 42103  1  0  0  0  0
 42104  1  0  0  0  0
 48105  1  0  0  0  0
 48106  1  0  0  0  0
 49107  1  6  0  0  0
 50108  1  0  0  0  0
 51109  1  1  0  0  0
 52110  1  0  0  0  0
 52111  1  0  0  0  0
 52112  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020633

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C2=C(C(=O)[C@]([H])(C([H])([H])[C@@]34\C([H])=C5/[C@@]([H])(C([H])([H])C([H])([H])[C@]5(O[H])C([H])([H])OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C3=C(C(=O)OC4=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(\C([H])=C2/[C@@]([H])(C([H])([H])C([H])([H])[C@]2(O[H])C([H])([H])OC([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H60O10/c1-21(2)34-27-14-32(43)23(5)25-10-12-41(48,19-50-8)29(25)16-39(27,7)31(36(34)45)18-40-17-30-26(11-13-42(30,49)20-51-9)24(6)33(44)15-28(40)35(22(3)4)37(46)52-38(40)47/h16-17,21-26,31-33,43-44,48-49H,10-15,18-20H2,1-9H3/b29-16+,30-17+/t23-,24-,25+,26+,31+,32+,33+,39-,40+,41+,42+/m1/s1

> <INCHI_KEY>
KEACQXUNLKSMBA-SAHUYRLASA-N

> <FORMULA>
C42H60O10

> <MOLECULAR_WEIGHT>
724.932

> <EXACT_MASS>
724.418648132

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
79.75351105165551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2E,4R,7S,8R,9S)-1-{[(3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-5-oxo-6-(propan-2-yl)tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-4-yl]methyl}-4,9-dihydroxy-4-(methoxymethyl)-8-methyl-12-(propan-2-yl)-14-oxatricyclo[9.4.0.0^{3,7}]pentadeca-2,11-diene-13,15-dione

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.6907945096666683

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.741573402345349

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.139504891431589

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3744366535883813

> <JCHEM_POLAR_SURFACE_AREA>
159.82000000000002

> <JCHEM_REFRACTIVITY>
198.48850000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2E,4R,7S,8R,9S)-1-{[(3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyl-5-oxotricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-4-yl]methyl}-4,9-dihydroxy-12-isopropyl-4-(methoxymethyl)-8-methyl-14-oxatricyclo[9.4.0.0^{3,7}]pentadeca-2,11-diene-13,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

112117  0  0  0  0  0  0  0  0999 V2000
   -3.8039    1.1014    5.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220    1.8897    4.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928    1.4159    2.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707    0.3593    2.4652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2269   -0.7456    3.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6266    0.8481    2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2109   -0.2112    1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530   -0.9917    0.8530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9324   -0.0740    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710    0.4593    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763    0.3133   -0.8562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2011    1.0474   -1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   -1.1165   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -1.2448   -2.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -2.5172   -2.6788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8057   -2.3991   -4.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -2.8910   -2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147    0.0881   -2.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    0.4582   -3.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    0.8719   -1.0583 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0704    0.6728   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177    1.3602   -0.0984 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1324    0.8879    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    0.5084    1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    0.3372    1.0549 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1416   -0.9034    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -1.0329    2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    0.1486    3.0606 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2273    1.1651    3.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -0.0181    3.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616   -0.3891    5.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318   -1.5523    5.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841    0.5500   -0.3891 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2769    0.5422   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169   -0.3222   -1.3545 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8115   -1.5891   -0.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701    0.1649   -1.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    1.3020   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    2.2726   -2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372    2.1584   -3.4426 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5183    1.7058   -3.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366    2.2842   -4.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    3.6101   -1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    4.5858   -2.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    3.8062   -0.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291    2.7889    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565    2.9000    1.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080   -2.2896   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3266   -2.4293   -1.1086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4265   -2.2702   -2.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3356   -1.5888   -0.4663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0924   -0.6584   -1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664    0.2450    5.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281    1.7660    6.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574    0.7968    5.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693    2.3275    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    0.9853    3.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559   -1.0835    3.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5334    1.8312    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204    0.9113    3.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8569   -0.8401    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8256    0.2913    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878   -1.8381    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    1.1120    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524    1.6647   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656    1.7627   -2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573    0.3580   -2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -3.3801   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -1.7970   -4.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -1.9344   -4.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277   -3.4106   -4.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -2.5279   -3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978   -2.5882   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -4.0211   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    1.9103   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    0.8817    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886   -0.4399    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    0.8287    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299    1.1846    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149   -1.8480    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325   -0.7900    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281   -1.0380    3.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -1.9542    2.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205    0.8114    4.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -0.6948    3.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158    1.0368    3.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -1.5462    6.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740   -1.8129    5.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169   -2.4204    5.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    1.6118   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7293    1.5601   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862    0.2794   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7572   -0.1397    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -0.6541   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -2.1680   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    0.0904   -3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -0.6937   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    3.3456   -3.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449    2.0556   -2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669    0.7120   -3.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305    2.3205   -4.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178    1.3053   -5.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    2.9555   -4.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    2.7448   -5.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -3.2673   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376   -2.2147    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -3.5218   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595   -2.8080   -2.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1794   -2.3294   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1841   -0.8406   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7177   -0.8457   -2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9591    0.3924   -1.1870 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  1
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 14 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 25 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 39 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 13 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
  9  4  1  0
 20 11  1  0
 38 22  1  0
 51  8  1  0
 46 22  1  0
 28 24  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  3 56  1  0
  3 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  1
 10 64  1  0
 12 65  1  0
 12 66  1  0
 12 67  1  0
 15 68  1  6
 16 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 17 73  1  0
 17 74  1  0
 20 75  1  6
 21 76  1  0
 21 77  1  0
 23 78  1  0
 25 79  1  1
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 29 84  1  0
 30 85  1  0
 30 86  1  0
 32 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  1
 34 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  6
 36 95  1  0
 37 96  1  0
 37 97  1  0
 40 98  1  1
 41 99  1  0
 41100  1  0
 41101  1  0
 42102  1  0
 42103  1  0
 42104  1  0
 48105  1  0
 48106  1  0
 49107  1  6
 50108  1  0
 51109  1  1
 52110  1  0
 52111  1  0
 52112  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      -3.804   1.101   5.268  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.722   1.890   4.189  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.293   1.416   2.982  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.171   0.359   2.465  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.227  -0.746   3.311  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.627   0.848   2.314  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.211  -0.211   1.412  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.053  -0.992   0.853  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.932  -0.074   1.053  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.871   0.459   0.490  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.276   0.313  -0.856  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.201   1.047  -1.855  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.184  -1.117  -1.204  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.218  -1.245  -2.080  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.831  -2.517  -2.679  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.806  -2.399  -4.222  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.574  -2.891  -2.307  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.615   0.088  -2.336  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.013   0.458  -3.344  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.923   0.872  -1.058  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.070   0.673  -0.034  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.418   1.360  -0.098  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.132   0.888   1.125  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.275   0.508   1.601  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.635   0.337   1.055  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.142  -0.903   1.639  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.374  -1.033   2.968  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.455   0.149   3.061  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.227   1.165   3.676  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.185  -0.018   3.775  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.262  -0.389   5.065  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.732  -1.552   5.506  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.784   0.550  -0.389  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.277   0.542  -0.670  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.117  -0.322  -1.355  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.812  -1.589  -0.755  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.870   0.165  -1.992  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.180   1.302  -1.351  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.385   2.273  -2.225  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.137   2.158  -3.443  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.518   1.706  -3.628  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.337   2.284  -4.750  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.830   3.610  -1.782  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.989   4.586  -2.606  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.192   3.806  -0.589  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.029   2.789   0.279  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.557   2.900   1.448  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.908  -2.290  -0.730  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.327  -2.429  -1.109  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.426  -2.270  -2.512  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.336  -1.589  -0.466  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.092  -0.658  -1.425  0.00  0.00           C+0
HETATM   53  H   UNK     0      -4.466   0.245   5.285  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.128   1.766   6.136  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.757   0.797   5.595  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.269   2.328   2.318  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.275   0.985   3.112  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.156  -1.083   3.440  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.533   1.831   1.784  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.120   0.911   3.285  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.857  -0.840   2.061  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.826   0.291   0.666  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.888  -1.838   1.589  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.343   1.112   1.114  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.952   1.665  -1.290  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.566   1.763  -2.402  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.657   0.358  -2.564  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.459  -3.380  -2.493  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.628  -1.797  -4.600  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.162  -1.934  -4.551  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.828  -3.411  -4.675  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.298  -2.528  -3.038  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.798  -2.588  -1.246  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.686  -4.021  -2.263  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.025   1.910  -1.423  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.351   0.882   0.978  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.289  -0.440   0.037  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.397   0.829   1.980  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.230   1.185   1.536  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.015  -1.848   1.137  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.232  -0.790   1.930  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.128  -1.038   3.801  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.761  -1.954   2.990  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.620   0.811   4.518  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.457  -0.695   3.254  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.716   1.037   3.822  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.610  -1.546   6.652  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.774  -1.813   5.354  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.117  -2.420   5.163  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.468   1.612  -0.590  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.729   1.560  -0.511  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.486   0.279  -1.729  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.757  -0.140   0.038  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.906  -0.654  -2.083  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.389  -2.168  -1.446  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.902   0.090  -3.041  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.115  -0.694  -1.775  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.469   3.346  -3.489  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.145   2.056  -2.783  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.767   0.712  -3.968  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.030   2.321  -4.497  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.918   1.305  -5.068  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.463   2.955  -4.642  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.956   2.745  -5.551  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.404  -3.267  -0.847  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.938  -2.215   0.426  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.593  -3.522  -0.964  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.160  -2.808  -2.880  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.179  -2.329  -0.203  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.184  -0.841  -1.433  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.718  -0.846  -2.454  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.959   0.392  -1.187  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   56   57                                             
CONECT    4    3    5    6    9                                             
CONECT    5    4   58                                                       
CONECT    6    4    7   59   60                                             
CONECT    7    6    8   61   62                                             
CONECT    8    7    9   51   63                                             
CONECT    9    8   10    4                                                  
CONECT   10    9   11   64                                                  
CONECT   11   10   12   13   20                                             
CONECT   12   11   65   66   67                                             
CONECT   13   11   14   48                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17   68                                             
CONECT   16   15   69   70   71                                             
CONECT   17   15   72   73   74                                             
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   11   75                                             
CONECT   21   20   22   76   77                                             
CONECT   22   21   23   38   46                                             
CONECT   23   22   24   78                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   33   79                                             
CONECT   26   25   27   80   81                                             
CONECT   27   26   28   82   83                                             
CONECT   28   27   29   30   24                                             
CONECT   29   28   84                                                       
CONECT   30   28   31   85   86                                             
CONECT   31   30   32                                                       
CONECT   32   31   87   88   89                                             
CONECT   33   25   34   35   90                                             
CONECT   34   33   91   92   93                                             
CONECT   35   33   36   37   94                                             
CONECT   36   35   95                                                       
CONECT   37   35   38   96   97                                             
CONECT   38   37   39   22                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42   98                                             
CONECT   41   40   99  100  101                                             
CONECT   42   40  102  103  104                                             
CONECT   43   39   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   22                                                  
CONECT   47   46                                                            
CONECT   48   13   49  105  106                                             
CONECT   49   48   50   51  107                                             
CONECT   50   49  108                                                       
CONECT   51   49   52    8  109                                             
CONECT   52   51  110  111  112                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60    6                                                            
CONECT   61    7                                                            
CONECT   62    7                                                            
CONECT   63    8                                                            
CONECT   64   10                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   17                                                            
CONECT   74   17                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   21                                                            
CONECT   78   23                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   29                                                            
CONECT   85   30                                                            
CONECT   86   30                                                            
CONECT   87   32                                                            
CONECT   88   32                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   34                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   37                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   41                                                            
CONECT  101   41                                                            
CONECT  102   42                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   48                                                            
CONECT  106   48                                                            
CONECT  107   49                                                            
CONECT  108   50                                                            
CONECT  109   51                                                            
CONECT  110   52                                                            
CONECT  111   52                                                            
CONECT  112   52                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  234    0
END

RDKit          3D

112117  0  0  0  0  0  0  0  0999 V2000
   -3.8039    1.1014    5.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220    1.8897    4.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928    1.4159    2.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707    0.3593    2.4652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2269   -0.7456    3.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6266    0.8481    2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2109   -0.2112    1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530   -0.9917    0.8530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9324   -0.0740    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710    0.4593    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763    0.3133   -0.8562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2011    1.0474   -1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   -1.1165   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -1.2448   -2.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -2.5172   -2.6788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8057   -2.3991   -4.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -2.8910   -2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147    0.0881   -2.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    0.4582   -3.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    0.8719   -1.0583 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0704    0.6728   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177    1.3602   -0.0984 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1324    0.8879    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    0.5084    1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    0.3372    1.0549 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1416   -0.9034    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -1.0329    2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    0.1486    3.0606 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2273    1.1651    3.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -0.0181    3.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616   -0.3891    5.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318   -1.5523    5.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841    0.5500   -0.3891 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2769    0.5422   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169   -0.3222   -1.3545 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8115   -1.5891   -0.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701    0.1649   -1.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    1.3020   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    2.2726   -2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372    2.1584   -3.4426 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5183    1.7058   -3.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366    2.2842   -4.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    3.6101   -1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    4.5858   -2.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    3.8062   -0.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291    2.7889    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565    2.9000    1.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080   -2.2896   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3266   -2.4293   -1.1086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4265   -2.2702   -2.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3356   -1.5888   -0.4663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0924   -0.6584   -1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664    0.2450    5.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281    1.7660    6.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574    0.7968    5.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693    2.3275    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    0.9853    3.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559   -1.0835    3.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5334    1.8312    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204    0.9113    3.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8569   -0.8401    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8256    0.2913    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878   -1.8381    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    1.1120    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524    1.6647   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656    1.7627   -2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573    0.3580   -2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -3.3801   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -1.7970   -4.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -1.9344   -4.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277   -3.4106   -4.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -2.5279   -3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978   -2.5882   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -4.0211   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    1.9103   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    0.8817    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886   -0.4399    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    0.8287    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299    1.1846    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149   -1.8480    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325   -0.7900    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281   -1.0380    3.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -1.9542    2.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205    0.8114    4.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -0.6948    3.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158    1.0368    3.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -1.5462    6.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740   -1.8129    5.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169   -2.4204    5.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    1.6118   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7293    1.5601   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862    0.2794   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7572   -0.1397    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -0.6541   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -2.1680   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    0.0904   -3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -0.6937   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    3.3456   -3.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449    2.0556   -2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669    0.7120   -3.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305    2.3205   -4.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178    1.3053   -5.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    2.9555   -4.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    2.7448   -5.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -3.2673   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376   -2.2147    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -3.5218   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595   -2.8080   -2.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1794   -2.3294   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1841   -0.8406   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7177   -0.8457   -2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9591    0.3924   -1.1870 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  1
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 14 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 25 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 39 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 13 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
  9  4  1  0
 20 11  1  0
 38 22  1  0
 51  8  1  0
 46 22  1  0
 28 24  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  3 56  1  0
  3 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  1
 10 64  1  0
 12 65  1  0
 12 66  1  0
 12 67  1  0
 15 68  1  6
 16 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 17 73  1  0
 17 74  1  0
 20 75  1  6
 21 76  1  0
 21 77  1  0
 23 78  1  0
 25 79  1  1
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 29 84  1  0
 30 85  1  0
 30 86  1  0
 32 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  1
 34 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  6
 36 95  1  0
 37 96  1  0
 37 97  1  0
 40 98  1  1
 41 99  1  0
 41100  1  0
 41101  1  0
 42102  1  0
 42103  1  0
 42104  1  0
 48105  1  0
 48106  1  0
 49107  1  6
 50108  1  0
 51109  1  1
 52110  1  0
 52111  1  0
 52112  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₂H₆₀O₁₀

Average Mass

724.9320 Da

Monoisotopic Mass

724.41865 Da

IUPAC Name

(1R,2E,4R,7S,8R,9S)-1-{[(3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-5-oxo-6-(propan-2-yl)tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-4-yl]methyl}-4,9-dihydroxy-4-(methoxymethyl)-8-methyl-12-(propan-2-yl)-14-oxatricyclo[9.4.0.0^{3,7}]pentadeca-2,11-diene-13,15-dione

Traditional Name

(1R,2E,4R,7S,8R,9S)-1-{[(3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyl-5-oxotricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-4-yl]methyl}-4,9-dihydroxy-12-isopropyl-4-(methoxymethyl)-8-methyl-14-oxatricyclo[9.4.0.0^{3,7}]pentadeca-2,11-diene-13,15-dione

CAS Registry Number

Not Available

SMILES

COC[C@@]1(O)CC[C@H]2[C@@H](C)[C@@H](O)CC3=C(C(C)C)C(=O)[C@H](C[C@@]45\C=C6/[C@@H](CC[C@]6(O)COC)[C@@H](C)[C@@H](O)CC4=C(C(C)C)C(=O)OC5=O)[C@]3(C)\C=C1/2

InChI Identifier

InChI=1S/C42H60O10/c1-21(2)34-27-14-32(43)23(5)25-10-12-41(48,19-50-8)29(25)16-39(27,7)31(36(34)45)18-40-17-30-26(11-13-42(30,49)20-51-9)24(6)33(44)15-28(40)35(22(3)4)37(46)52-38(40)47/h16-17,21-26,31-33,43-44,48-49H,10-15,18-20H2,1-9H3/b29-16+,30-17+/t23-,24-,25+,26+,31+,32+,33+,39-,40+,41+,42+/m1/s1

InChI Key

KEACQXUNLKSMBA-SAHUYRLASA-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
Alternaria brassicicola	NPAtlas	31573213

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	3.5	ALOGPS
logP	3.69	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.14	ChemAxon
pKa (Strongest Basic)	-0.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	198.49 m³·mol⁻¹	ChemAxon
Polarizability	79.75 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for Alterbrassinoid D (NP0020633)

MOL for NP0020633 (Alterbrassinoid D)

3D MOL for NP0020633 (Alterbrassinoid D)

3D SDF for NP0020633 (Alterbrassinoid D)

3D-SDF for NP0020633 (Alterbrassinoid D)

PDB for NP0020633 (Alterbrassinoid D)

3D PDB for NP0020633 (Alterbrassinoid D)

SMILES for NP0020633 (Alterbrassinoid D)

INCHI for NP0020633 (Alterbrassinoid D)

Structure for NP0020633 (Alterbrassinoid D)

3D Structure for NP0020633 (Alterbrassinoid D)