NP-MRD: Showing NP-Card for 2β,6β-dihydroxy-5α-methoxyergosta-7, 22-diene (NP0015292)

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Record Information

Version

2.0

Created at

2021-01-06 00:28:07 UTC

Updated at

2021-07-15 17:19:34 UTC

NP-MRD ID

NP0015292

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2β,6β-dihydroxy-5α-methoxyergosta-7, 22-diene

Provided By

NPAtlas

Description

2β,6β-dihydroxy-5α-methoxyergosta-7, 22-diene is found in Fusarium solani. Based on a literature review very few articles have been published on (1S,2R,4R,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7-methoxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-ene-4,8-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107103D          

 80 83  0  0  0  0            999 V2000
   -5.1444   -2.0810    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224   -1.5319    0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5916   -0.1664   -0.0366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0336    0.1601   -0.3468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5139   -0.6517   -1.4895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4622   -1.4352   -2.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9594   -1.6786   -3.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -0.8112   -2.3347 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.1269    1.5428   -1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    0.1147   -0.9748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4656    1.2151   -1.5776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0602    1.2942   -1.1099 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3261    1.7768    1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8568    1.4371    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.6324   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066    1.2833   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    2.2294   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217   -0.8780    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242    0.5847   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2837   -1.6904   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -1.7138    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6851   -2.8952    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486   -2.7116    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  3  1  0  0  0  0
 29 11  1  0  0  0  0
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  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 40  1  1  0  0  0
  7 41  1  0  0  0  0
  8 42  1  0  0  0  0
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 31 79  1  1  0  0  0
 32 80  1  0  0  0  0
M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -5.1444   -2.0810    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224   -1.5319    0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5916   -0.1664   -0.0366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0336    0.1601   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5139   -0.6517   -1.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622   -1.4352   -2.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9594   -1.6786   -3.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -0.8112   -2.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521    0.1877   -1.2312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1269    1.5428   -1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    0.1147   -0.9748 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0602    1.2942   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9217   -0.8780    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2837   -1.6904   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -1.7138    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6851   -2.8952    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486   -2.7116    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3040   -1.1739    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3367    1.4740    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717    0.0887    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4222    0.3058    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8085    0.7765   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4533   -0.0656   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1521    1.4054   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803   -0.0953    2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400    0.2137    2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855    2.3147    2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 16 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
  9  3  1  0
 29 11  1  0
 31  3  1  0
 19 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  1
  7 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  6
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  6
 20 61  1  1
 21 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  6
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  1
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 31 79  1  1
 32 80  1  0
M  END


  Mrv1652307042107103D          

 80 83  0  0  0  0            999 V2000
   -5.1444   -2.0810    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224   -1.5319    0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5916   -0.1664   -0.0366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0336    0.1601   -0.3468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5139   -0.6517   -1.4895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4622   -1.4352   -2.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9594   -1.6786   -3.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -0.8112   -2.3347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7521    0.1877   -1.2312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1269    1.5428   -1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    0.1147   -0.9748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4656    1.2151   -1.5776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0602    1.2942   -1.1099 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3274    0.7133    0.1759 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3261    1.7768    1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -0.4810    0.6247 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0140   -0.7318    1.9460 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5126   -0.7106    1.6261 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6424    0.0174    0.2747 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8669    0.8329    0.3567 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1684    1.7515   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.1458    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0533   -0.1491   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1606   -1.1472   -0.2003 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8586   -2.1593    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4813   -0.4315    0.0670 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4507    0.3869    1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466    0.4757   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -0.0895    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    0.0820    1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439    0.5125    1.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2474    1.9007    1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2429   -1.9746    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812   -3.2007    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513   -1.7984    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6826    0.0086    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1314    1.2239   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0853   -0.0241   -2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2732   -1.3778   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941   -2.4685   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8102   -2.1798   -3.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -0.3444   -3.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589   -1.6189   -2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224    2.3645   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1452    1.4977   -2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487    1.6647   -2.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   -0.8286   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185    2.1652   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4718    1.0840   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444    0.9191   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763    2.4047   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787    2.6802    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    1.4922    2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    2.0533    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -1.3018   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122   -1.7706    2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560   -0.0428    2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940   -0.2159    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -1.7352    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -0.7602   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    1.4371    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.6324   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066    1.2833   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    2.2294   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217   -0.8780    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242    0.5847   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2837   -1.6904   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -1.7138    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6851   -2.8952    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486   -2.7116    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3040   -1.1739    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3367    1.4740    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717    0.0887    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4222    0.3058    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8085    0.7765   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4533   -0.0656   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1521    1.4054   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803   -0.0953    2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400    0.2137    2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855    2.3147    2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  9  3  1  0  0  0  0
 29 11  1  0  0  0  0
 31  3  1  0  0  0  0
 19 14  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 40  1  1  0  0  0
  7 41  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 47  1  6  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  6  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  6  0  0  0
 20 61  1  1  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  6  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  1  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 79  1  1  0  0  0
 32 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015292

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])=C2[C@]3([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]12OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(31)29(32-7)15-12-21(30)17-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3/b9-8+/t19-,20+,21+,23+,24-,25-,26+,27+,28+,29-/m0/s1

> <INCHI_KEY>
OQELOAWIDHUNTF-VQFLSLSASA-N

> <FORMULA>
C29H48O3

> <MOLECULAR_WEIGHT>
444.7

> <EXACT_MASS>
444.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
54.870102449502156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7-methoxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-4,8-diol

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
5.602817062000002

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.242972431572738

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.580486675637495

> <JCHEM_PKA_STRONGEST_BASIC>
-2.696974063643931

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
133.7685

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7-methoxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-4,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -5.1444   -2.0810    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224   -1.5319    0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5916   -0.1664   -0.0366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0336    0.1601   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5139   -0.6517   -1.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622   -1.4352   -2.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9594   -1.6786   -3.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -0.8112   -2.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521    0.1877   -1.2312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1269    1.5428   -1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    0.1147   -0.9748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4656    1.2151   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602    1.2942   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    0.7133    0.1759 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3261    1.7768    1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -0.4810    0.6247 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0140   -0.7318    1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126   -0.7106    1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    0.0174    0.2747 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8669    0.8329    0.3567 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1684    1.7515   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.1458    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0533   -0.1491   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1606   -1.1472   -0.2003 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8586   -2.1593    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4813   -0.4315    0.0670 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4507    0.3869    1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466    0.4757   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -0.0895    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    0.0820    1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439    0.5125    1.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2474    1.9007    1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2429   -1.9746    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812   -3.2007    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513   -1.7984    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6826    0.0086    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1314    1.2239   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0853   -0.0241   -2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2732   -1.3778   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941   -2.4685   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8102   -2.1798   -3.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -0.3444   -3.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589   -1.6189   -2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224    2.3645   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1452    1.4977   -2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487    1.6647   -2.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   -0.8286   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185    2.1652   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4718    1.0840   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444    0.9191   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763    2.4047   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787    2.6802    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    1.4922    2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    2.0533    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -1.3018   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122   -1.7706    2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560   -0.0428    2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940   -0.2159    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -1.7352    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -0.7602   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    1.4371    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.6324   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066    1.2833   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    2.2294   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217   -0.8780    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242    0.5847   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2837   -1.6904   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -1.7138    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6851   -2.8952    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486   -2.7116    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3040   -1.1739    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3367    1.4740    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717    0.0887    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4222    0.3058    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8085    0.7765   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4533   -0.0656   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1521    1.4054   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803   -0.0953    2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400    0.2137    2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855    2.3147    2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 16 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
  9  3  1  0
 29 11  1  0
 31  3  1  0
 19 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  1
  7 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  6
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  6
 20 61  1  1
 21 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  6
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  1
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 31 79  1  1
 32 80  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.144  -2.081   1.178  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.422  -1.532   0.160  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.592  -0.166  -0.037  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.034   0.160  -0.347  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.514  -0.652  -1.490  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.462  -1.435  -2.199  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.959  -1.679  -3.504  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.147  -0.811  -2.335  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.752   0.188  -1.231  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.127   1.543  -1.839  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.286   0.115  -0.975  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.466   1.215  -1.578  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.060   1.294  -1.110  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.327   0.713   0.176  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.326   1.777   1.275  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.543  -0.481   0.625  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.014  -0.732   1.946  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.513  -0.711   1.626  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.642   0.017   0.275  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.867   0.833   0.357  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.168   1.752  -0.768  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.013  -0.146   0.450  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.053  -0.149  -0.344  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.161  -1.147  -0.200  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.859  -2.159   0.871  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.481  -0.432   0.067  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.451   0.387   1.316  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.747   0.476  -1.133  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.926  -0.090   0.470  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.743   0.082   1.478  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.144   0.513   1.242  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.247   1.901   1.146  0.00  0.00           O+0
HETATM   33  H   UNK     0      -6.243  -1.975   1.089  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.981  -3.201   1.105  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.751  -1.798   2.172  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.683   0.009   0.569  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.131   1.224  -0.574  0.00  0.00           H+0
HETATM   38  H   UNK     0      -7.085  -0.024  -2.236  0.00  0.00           H+0
HETATM   39  H   UNK     0      -7.273  -1.378  -1.108  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.394  -2.469  -1.746  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.810  -2.180  -3.467  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.974  -0.344  -3.326  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.359  -1.619  -2.267  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.122   2.365  -1.136  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.145   1.498  -2.315  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.449   1.665  -2.722  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.925  -0.829  -1.491  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.018   2.165  -1.384  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.472   1.084  -2.678  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.644   0.919  -1.902  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.176   2.405  -1.056  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.779   2.680   0.812  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.969   1.492   2.117  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.701   2.053   1.567  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.265  -1.302  -0.067  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.212  -1.771   2.313  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.256  -0.043   2.742  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.094  -0.216   2.406  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.913  -1.735   1.504  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.702  -0.760  -0.516  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.857   1.437   1.289  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.501   2.632  -0.863  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.307   1.283  -1.744  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.168   2.229  -0.510  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.922  -0.878   1.248  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.124   0.585  -1.134  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.284  -1.690  -1.154  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.681  -1.714   1.855  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.685  -2.895   0.868  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.949  -2.712   0.566  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.304  -1.174   0.071  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.337   1.474   1.065  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.672   0.089   2.035  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.422   0.306   1.861  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.809   0.777  -1.175  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.453  -0.066  -2.040  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.152   1.405  -1.054  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.380  -0.095   2.490  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.840   0.214   2.040  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.486   2.315   2.009  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9   31                                             
CONECT    4    3    5   36   37                                             
CONECT    5    4    6   38   39                                             
CONECT    6    5    7    8   40                                             
CONECT    7    6   41                                                       
CONECT    8    6    9   42   43                                             
CONECT    9    8   10   11    3                                             
CONECT   10    9   44   45   46                                             
CONECT   11    9   12   29   47                                             
CONECT   12   11   13   48   49                                             
CONECT   13   12   14   50   51                                             
CONECT   14   13   15   16   19                                             
CONECT   15   14   52   53   54                                             
CONECT   16   14   17   29   55                                             
CONECT   17   16   18   56   57                                             
CONECT   18   17   19   58   59                                             
CONECT   19   18   20   14   60                                             
CONECT   20   19   21   22   61                                             
CONECT   21   20   62   63   64                                             
CONECT   22   20   23   65                                                  
CONECT   23   22   24   66                                                  
CONECT   24   23   25   26   67                                             
CONECT   25   24   68   69   70                                             
CONECT   26   24   27   28   71                                             
CONECT   27   26   72   73   74                                             
CONECT   28   26   75   76   77                                             
CONECT   29   16   30   11                                                  
CONECT   30   29   31   78                                                  
CONECT   31   30   32    3   79                                             
CONECT   32   31   80                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
   -5.1444   -2.0810    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224   -1.5319    0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5916   -0.1664   -0.0366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0336    0.1601   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5139   -0.6517   -1.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622   -1.4352   -2.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9594   -1.6786   -3.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -0.8112   -2.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521    0.1877   -1.2312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1269    1.5428   -1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    0.1147   -0.9748 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7010    2.0533    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -1.3018   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3066    1.2833   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    2.2294   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217   -0.8780    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242    0.5847   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2837   -1.6904   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -1.7138    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6851   -2.8952    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486   -2.7116    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3040   -1.1739    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3367    1.4740    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717    0.0887    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4533   -0.0656   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8400    0.2137    2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855    2.3147    2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2b,6b-Dihydroxy-5a-methoxyergosta-7, 22-diene	Generator
2Β,6β-dihydroxy-5α-methoxyergosta-7, 22-diene	Generator

Chemical Formula

C₂₉H₄₈O₃

Average Mass

444.7000 Da

Monoisotopic Mass

444.36035 Da

IUPAC Name

(1S,2R,4R,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7-methoxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-4,8-diol

Traditional Name

(1S,2R,4R,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7-methoxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-4,8-diol

CAS Registry Number

Not Available

SMILES

CO[C@]12CC[C@@H](O)C[C@]1(C)[C@H]1CC[C@]3(C)[C@H](CC[C@H]3C1=C[C@H]2O)[C@H](C)\C=C\[C@H](C)C(C)C

InChI Identifier

InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(31)29(32-7)15-12-21(30)17-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3/b9-8+/t19-,20+,21+,23+,24-,25-,26+,27+,28+,29-/m0/s1

InChI Key

OQELOAWIDHUNTF-VQFLSLSASA-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
Fusarium solani	NPAtlas	27000714

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.57	ALOGPS
logP	5.6	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.58	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.77 m³·mol⁻¹	ChemAxon
Polarizability	54.87 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA009830

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436170

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585815

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2β,6β-dihydroxy-5α-methoxyergosta-7, 22-diene (NP0015292)

MOL for NP0015292 (2β,6β-dihydroxy-5α-methoxyergosta-7, 22-diene)

3D MOL for NP0015292 (2β,6β-dihydroxy-5α-methoxyergosta-7, 22-diene)

3D SDF for NP0015292 (2β,6β-dihydroxy-5α-methoxyergosta-7, 22-diene)

3D-SDF for NP0015292 (2β,6β-dihydroxy-5α-methoxyergosta-7, 22-diene)

PDB for NP0015292 (2β,6β-dihydroxy-5α-methoxyergosta-7, 22-diene)

3D PDB for NP0015292 (2β,6β-dihydroxy-5α-methoxyergosta-7, 22-diene)

SMILES for NP0015292 (2β,6β-dihydroxy-5α-methoxyergosta-7, 22-diene)

INCHI for NP0015292 (2β,6β-dihydroxy-5α-methoxyergosta-7, 22-diene)

Structure for NP0015292 (2β,6β-dihydroxy-5α-methoxyergosta-7, 22-diene)

3D Structure for NP0015292 (2β,6β-dihydroxy-5α-methoxyergosta-7, 22-diene)