NP-MRD: Showing NP-Card for 3a-(3-hydroxy-5-methoxy-3-methyl-1,5-dioxopentyloxy)-24-methylene-5a-lanost-8-en-21-oic acid (NP0007364)

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Record Information

Version

2.0

Created at

2020-12-09 04:11:07 UTC

Updated at

2021-07-15 16:57:23 UTC

NP-MRD ID

NP0007364

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3a-(3-hydroxy-5-methoxy-3-methyl-1,5-dioxopentyloxy)-24-methylene-5a-lanost-8-en-21-oic acid

Provided By

NPAtlas

Description

3a-(3-hydroxy-5-methoxy-3-methyl-1,5-dioxopentyloxy)-24-methylene-5a-lanost-8-en-21-oic acid is found in Ganoderma resinaceum. Based on a literature review very few articles have been published on (2R)-2-[(2S,5R,7R,11R,14R,15R)-5-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307012119513D          

105108  0  0  0  0            999 V2000
   -9.1763    1.2640    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1758    0.6888    1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9309    1.4265    2.0873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6966    0.9738    1.4683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6715    0.8359   -0.0456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9289    2.1087   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1529    3.2167   -0.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9551    2.2349   -2.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    0.0449   -0.4530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4962   -0.1564   -1.9516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1590    0.4543   -2.4122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3255   -0.0804   -1.2762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3608   -1.5694   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    0.4279   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    0.2566   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562    0.1979    1.2484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5088   -0.2030    1.1048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1328    0.4900   -0.0939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8821    1.9418    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    0.1129    0.0227 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7066    1.3833    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -1.0485    0.9475 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6514   -1.8553    0.5812 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5904   -1.0242   -0.2172 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8586   -1.6094   -0.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463   -1.0421    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300    0.0786    0.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3204   -1.7345   -0.2158 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5220   -0.9942    0.2704 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3865   -0.7842    1.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6661   -1.7973    0.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6944    0.2992   -0.4678 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8897    1.0232    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2126    2.1359   -0.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6510    0.4531    1.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7996    1.1781    1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488   -0.7039   -1.5515 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8856    0.2651   -2.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568   -1.9789   -2.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699   -0.1868   -1.3982 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2329    1.0100   -2.2510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2750    1.0948   -2.3672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5075   -0.6259    2.5596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6868   -1.6994    1.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9714   -1.0067    2.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0007    2.2466    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1414    0.8122    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7243    1.4652    3.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1002    2.5039    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9009    1.7135    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3469    0.0193    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5682    0.2008   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6340    2.7300   -2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325   -0.9767    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -1.2713   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3545    0.1830   -2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363   -0.0405   -3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034    1.5398   -2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433   -2.0703   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781   -1.9850   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310   -1.9194   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967    1.2266    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104   -0.4689    2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775    0.0766    2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705   -1.3043    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956    2.1824    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380    2.6250   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625    2.1365   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    1.2004    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    2.1459    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    1.9075   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -1.7498    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167   -0.6215    1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -2.1088    1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305   -2.7854    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570   -0.0667    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555   -1.8649   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2560   -2.7709    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3580   -1.0499    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0753   -1.4195    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5666    0.2658    2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9807   -1.6666   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9045    0.0244   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    0.9193   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4348    1.4731    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3584    0.5210    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4469    2.0721    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518    0.0031   -1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    1.3104   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204    0.1360   -3.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913   -1.6336   -3.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358   -2.4709   -2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096   -2.6325   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533   -0.9960   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736    0.8555   -3.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042    1.9596   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560    2.1271   -2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016    0.6060   -3.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4524   -0.6112    3.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6405   -1.5567    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2758   -2.6633    2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6701   -1.8292    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1215   -1.2101    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6849   -0.3127    2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0958   -2.0164    2.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  1  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 18  9  1  0  0  0  0
 40 20  1  0  0  0  0
 18 12  1  0  0  0  0
 42 14  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  1  0  0  0
  8 53  1  0  0  0  0
  9 54  1  1  0  0  0
 10 55  1  0  0  0  0
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 45103  1  0  0  0  0
 45104  1  0  0  0  0
 45105  1  0  0  0  0
M  END

     RDKit          3D

105108  0  0  0  0  0  0  0  0999 V2000
   -9.1763    1.2640    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1758    0.6888    1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9309    1.4265    2.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6966    0.9738    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6715    0.8359   -0.0456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9289    2.1087   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1529    3.2167   -0.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9551    2.2349   -2.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    0.0449   -0.4530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4962   -0.1564   -1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1590    0.4543   -2.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -0.0804   -1.2762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3608   -1.5694   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    0.4279   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    0.2566   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562    0.1979    1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088   -0.2030    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328    0.4900   -0.0939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8821    1.9418    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    0.1129    0.0227 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7066    1.3833    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -1.0485    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -1.8553    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904   -1.0242   -0.2172 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8586   -1.6094   -0.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463   -1.0421    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300    0.0786    0.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3204   -1.7345   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5220   -0.9942    0.2704 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3865   -0.7842    1.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6661   -1.7973    0.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6944    0.2992   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8897    1.0232    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2126    2.1359   -0.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652307012119513D          

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   -0.6560    2.1271   -2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016    0.6060   -3.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4524   -0.6112    3.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6405   -1.5567    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2758   -2.6633    2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6701   -1.8292    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1215   -1.2101    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6849   -0.3127    2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0958   -2.0164    2.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  2 43  1  0  0  0  0
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 18  9  1  0  0  0  0
 40 20  1  0  0  0  0
 18 12  1  0  0  0  0
 42 14  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  1  0  0  0
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  9 54  1  1  0  0  0
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 44100  1  0  0  0  0
 44101  1  0  0  0  0
 44102  1  0  0  0  0
 45103  1  0  0  0  0
 45104  1  0  0  0  0
 45105  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007364

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O7/c1-23(2)24(3)11-12-25(33(41)42)26-15-19-38(9)28-13-14-29-34(4,5)30(45-32(40)22-35(6,43)21-31(39)44-10)17-18-36(29,7)27(28)16-20-37(26,38)8/h23,25-26,29-30,43H,3,11-22H2,1-2,4-10H3,(H,41,42)/t25-,26-,29+,30-,35+,36-,37-,38+/m1/s1

> <INCHI_KEY>
VKMZACSYECLFAU-HNBNAWJQSA-N

> <FORMULA>
C38H60O7

> <MOLECULAR_WEIGHT>
628.891

> <EXACT_MASS>
628.433904272

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
74.14204977114778

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S,5R,7R,11R,14R,15R)-5-{[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
7.049474644333334

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.520451122816311

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.874191203275526

> <JCHEM_PKA_STRONGEST_BASIC>
-3.008554678923039

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
175.12670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,5R,7R,11R,14R,15R)-5-{[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105108  0  0  0  0  0  0  0  0999 V2000
   -9.1763    1.2640    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1758    0.6888    1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9309    1.4265    2.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6966    0.9738    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6715    0.8359   -0.0456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9289    2.1087   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1529    3.2167   -0.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9551    2.2349   -2.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    0.0449   -0.4530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4962   -0.1564   -1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1590    0.4543   -2.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -0.0804   -1.2762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3608   -1.5694   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    0.4279   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    0.2566   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562    0.1979    1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088   -0.2030    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328    0.4900   -0.0939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8821    1.9418    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    0.1129    0.0227 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7066    1.3833    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -1.0485    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -1.8553    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904   -1.0242   -0.2172 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8586   -1.6094   -0.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463   -1.0421    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300    0.0786    0.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3204   -1.7345   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5220   -0.9942    0.2704 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3865   -0.7842    1.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6661   -1.7973    0.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6944    0.2992   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8897    1.0232    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2126    2.1359   -0.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6510    0.4531    1.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7996    1.1781    1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488   -0.7039   -1.5515 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8856    0.2651   -2.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568   -1.9789   -2.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699   -0.1868   -1.3982 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2329    1.0100   -2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750    1.0948   -2.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5075   -0.6259    2.5596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6868   -1.6994    1.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9714   -1.0067    2.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0007    2.2466    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1414    0.8122    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7243    1.4652    3.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1002    2.5039    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9009    1.7135    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3469    0.0193    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5682    0.2008   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6340    2.7300   -2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325   -0.9767    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -1.2713   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8363   -0.0405   -3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034    1.5398   -2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433   -2.0703   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781   -1.9850   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310   -1.9194   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967    1.2266    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104   -0.4689    2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775    0.0766    2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705   -1.3043    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956    2.1824    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380    2.6250   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625    2.1365   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    1.2004    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    2.1459    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    1.9075   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -1.7498    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167   -0.6215    1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3305   -2.7854    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570   -0.0667    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555   -1.8649   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2560   -2.7709    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3580   -1.0499    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9807   -1.6666   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9045    0.0244   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    0.9193   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4348    1.4731    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3584    0.5210    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4469    2.0721    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6701    1.3104   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204    0.1360   -3.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913   -1.6336   -3.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358   -2.4709   -2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096   -2.6325   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533   -0.9960   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736    0.8555   -3.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042    1.9596   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560    2.1271   -2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016    0.6060   -3.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6405   -1.5567    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2758   -2.6633    2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6701   -1.8292    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1215   -1.2101    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6849   -0.3127    2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0958   -2.0164    2.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 15 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  1
 29 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 24 37  1  0
 37 38  1  6
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
  2 43  1  0
 43 44  1  0
 43 45  1  0
 18  9  1  0
 40 20  1  0
 18 12  1  0
 42 14  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  1
  8 53  1  0
  9 54  1  1
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 13 59  1  0
 13 60  1  0
 13 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 19 66  1  0
 19 67  1  0
 19 68  1  0
 21 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  1
 28 77  1  0
 28 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 36 85  1  0
 36 86  1  0
 36 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  6
 41 95  1  0
 41 96  1  0
 42 97  1  0
 42 98  1  0
 43 99  1  1
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
 45104  1  0
 45105  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.176   1.264   1.279  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.176   0.689   1.962  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.931   1.427   2.087  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.697   0.974   1.468  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.672   0.836  -0.046  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.929   2.109  -0.709  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.153   3.217  -0.100  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.955   2.235  -2.076  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.496   0.045  -0.453  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.496  -0.156  -1.952  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.159   0.454  -2.412  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.325  -0.080  -1.276  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.361  -1.569  -1.328  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.964   0.428  -1.200  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.335   0.257  -0.028  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.056   0.198   1.248  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.509  -0.203   1.105  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.133   0.490  -0.094  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.882   1.942   0.051  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.171   0.113   0.023  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.707   1.383   0.571  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.451  -1.048   0.948  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.651  -1.855   0.581  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.590  -1.024  -0.217  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.859  -1.609  -0.400  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.046  -1.042   0.025  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.930   0.079   0.613  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.320  -1.734  -0.216  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.522  -0.994   0.270  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.386  -0.784   1.752  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.666  -1.797   0.087  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.694   0.299  -0.468  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.890   1.023   0.023  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.213   2.136  -0.460  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.651   0.453   1.028  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.800   1.178   1.480  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.949  -0.704  -1.552  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.886   0.265  -2.264  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.957  -1.979  -2.405  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.570  -0.187  -1.398  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.233   1.010  -2.251  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.275   1.095  -2.367  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.508  -0.626   2.560  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.687  -1.699   1.936  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.971  -1.007   2.271  0.00  0.00           C+0
HETATM   46  H   UNK     0      -9.001   2.247   0.859  0.00  0.00           H+0
HETATM   47  H   UNK     0     -10.141   0.812   1.121  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.724   1.465   3.217  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.100   2.504   1.857  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.901   1.714   1.732  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.347   0.019   1.890  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.568   0.201  -0.275  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.634   2.730  -2.619  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.633  -0.977   0.020  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.360  -1.271  -2.182  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.354   0.183  -2.494  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.836  -0.041  -3.348  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.203   1.540  -2.472  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.143  -2.070  -0.771  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.378  -1.985  -0.954  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.431  -1.919  -2.391  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.997   1.227   1.709  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.610  -0.469   2.012  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.978   0.077   2.064  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.571  -1.304   1.014  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.696   2.182   1.119  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.538   2.625  -0.482  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.863   2.136  -0.413  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.166   1.200   1.586  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.903   2.146   0.796  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.447   1.908  -0.025  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.567  -1.750   0.979  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.517  -0.622   1.980  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.177  -2.109   1.549  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.330  -2.785   0.072  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.757  -0.067   0.316  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.455  -1.865  -1.331  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.256  -2.771   0.174  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.358  -1.050   2.118  0.00  0.00           H+0
HETATM   80  H   UNK     0       9.075  -1.420   2.344  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.567   0.266   2.066  0.00  0.00           H+0
HETATM   82  H   UNK     0       9.981  -1.667  -0.850  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.905   0.024  -1.541  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.799   0.919  -0.472  0.00  0.00           H+0
HETATM   85  H   UNK     0      12.435   1.473   0.605  0.00  0.00           H+0
HETATM   86  H   UNK     0      12.358   0.521   2.176  0.00  0.00           H+0
HETATM   87  H   UNK     0      11.447   2.072   2.000  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.952   0.003  -1.997  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.670   1.310  -2.049  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.820   0.136  -3.366  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.791  -1.634  -3.452  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.936  -2.471  -2.382  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.110  -2.632  -2.156  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.853  -0.996  -1.737  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.674   0.856  -3.269  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.604   1.960  -1.879  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.656   2.127  -2.418  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.602   0.606  -3.311  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.452  -0.611   3.668  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.641  -1.557   0.842  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.276  -2.663   2.050  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.670  -1.829   2.340  0.00  0.00           H+0
HETATM  103  H   UNK     0     -10.121  -1.210   1.193  0.00  0.00           H+0
HETATM  104  H   UNK     0     -10.685  -0.313   2.709  0.00  0.00           H+0
HETATM  105  H   UNK     0     -10.096  -2.016   2.758  0.00  0.00           H+0
CONECT    1    2   46   47                                                  
CONECT    2    1    3   43                                                  
CONECT    3    2    4   48   49                                             
CONECT    4    3    5   50   51                                             
CONECT    5    4    6    9   52                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   53                                                       
CONECT    9    5   10   18   54                                             
CONECT   10    9   11   55   56                                             
CONECT   11   10   12   57   58                                             
CONECT   12   11   13   14   18                                             
CONECT   13   12   59   60   61                                             
CONECT   14   12   15   42                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   62   63                                             
CONECT   17   16   18   64   65                                             
CONECT   18   17   19    9   12                                             
CONECT   19   18   66   67   68                                             
CONECT   20   15   21   22   40                                             
CONECT   21   20   69   70   71                                             
CONECT   22   20   23   72   73                                             
CONECT   23   22   24   74   75                                             
CONECT   24   23   25   37   76                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   77   78                                             
CONECT   29   28   30   31   32                                             
CONECT   30   29   79   80   81                                             
CONECT   31   29   82                                                       
CONECT   32   29   33   83   84                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   85   86   87                                             
CONECT   37   24   38   39   40                                             
CONECT   38   37   88   89   90                                             
CONECT   39   37   91   92   93                                             
CONECT   40   37   41   20   94                                             
CONECT   41   40   42   95   96                                             
CONECT   42   41   14   97   98                                             
CONECT   43    2   44   45   99                                             
CONECT   44   43  100  101  102                                             
CONECT   45   43  103  104  105                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   19                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   44                                                            
CONECT  101   44                                                            
CONECT  102   44                                                            
CONECT  103   45                                                            
CONECT  104   45                                                            
CONECT  105   45                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  216    0
END

RDKit          3D

105108  0  0  0  0  0  0  0  0999 V2000
   -9.1763    1.2640    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1758    0.6888    1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9309    1.4265    2.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6966    0.9738    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6715    0.8359   -0.0456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9289    2.1087   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1529    3.2167   -0.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9551    2.2349   -2.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    0.0449   -0.4530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4962   -0.1564   -1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1590    0.4543   -2.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -0.0804   -1.2762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3608   -1.5694   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    0.4279   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    0.2566   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562    0.1979    1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088   -0.2030    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328    0.4900   -0.0939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8821    1.9418    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    0.1129    0.0227 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7066    1.3833    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -1.0485    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -1.8553    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904   -1.0242   -0.2172 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8586   -1.6094   -0.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463   -1.0421    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300    0.0786    0.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3204   -1.7345   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5220   -0.9942    0.2704 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3865   -0.7842    1.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6661   -1.7973    0.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6944    0.2992   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8897    1.0232    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2126    2.1359   -0.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6510    0.4531    1.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7996    1.1781    1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488   -0.7039   -1.5515 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8856    0.2651   -2.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568   -1.9789   -2.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699   -0.1868   -1.3982 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  3
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-2-[(2S,5R,7R,11R,14R,15R)-5-[(3-Hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate	Generator
3a-(3-Hydroxy-5-methoxy-3-methyl-1,5-dioxopentyloxy)-24-methylene-5a-lanost-8-en-21-Oate	Generator

Chemical Formula

C₃₈H₆₀O₇

Average Mass

628.8910 Da

Monoisotopic Mass

628.43390 Da

IUPAC Name

(2R)-2-[(2S,5R,7R,11R,14R,15R)-5-{[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)CC(C)(O)CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C2CC[C@]2(C)[C@H](CC[C@@]32C)[C@@H](CCC(=C)C(C)C)C(O)=O)C1(C)C

InChI Identifier

InChI=1S/C38H60O7/c1-23(2)24(3)11-12-25(33(41)42)26-15-19-38(9)28-13-14-29-34(4,5)30(45-32(40)22-35(6,43)21-31(39)44-10)17-18-36(29,7)27(28)16-20-37(26,38)8/h23,25-26,29-30,43H,3,11-22H2,1-2,4-10H3,(H,41,42)/t25-,26-,29+,30-,35?,36-,37-,38+/m1/s1

InChI Key

VKMZACSYECLFAU-HNBNAWJQSA-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
Ganoderma resinaceum	NPAtlas	17943562

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	6.45	ALOGPS
logP	7.05	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.87	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	175.13 m³·mol⁻¹	ChemAxon
Polarizability	74.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA013196

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441258

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24796273

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3a-(3-hydroxy-5-methoxy-3-methyl-1,5-dioxopentyloxy)-24-methylene-5a-lanost-8-en-21-oic acid (NP0007364)

MOL for NP0007364 (3a-(3-hydroxy-5-methoxy-3-methyl-1,5-dioxopentyloxy)-24-methylene-5a-lanost-8-en-21-oic acid)

3D MOL for NP0007364 (3a-(3-hydroxy-5-methoxy-3-methyl-1,5-dioxopentyloxy)-24-methylene-5a-lanost-8-en-21-oic acid)

3D SDF for NP0007364 (3a-(3-hydroxy-5-methoxy-3-methyl-1,5-dioxopentyloxy)-24-methylene-5a-lanost-8-en-21-oic acid)

3D-SDF for NP0007364 (3a-(3-hydroxy-5-methoxy-3-methyl-1,5-dioxopentyloxy)-24-methylene-5a-lanost-8-en-21-oic acid)

PDB for NP0007364 (3a-(3-hydroxy-5-methoxy-3-methyl-1,5-dioxopentyloxy)-24-methylene-5a-lanost-8-en-21-oic acid)

3D PDB for NP0007364 (3a-(3-hydroxy-5-methoxy-3-methyl-1,5-dioxopentyloxy)-24-methylene-5a-lanost-8-en-21-oic acid)

SMILES for NP0007364 (3a-(3-hydroxy-5-methoxy-3-methyl-1,5-dioxopentyloxy)-24-methylene-5a-lanost-8-en-21-oic acid)

INCHI for NP0007364 (3a-(3-hydroxy-5-methoxy-3-methyl-1,5-dioxopentyloxy)-24-methylene-5a-lanost-8-en-21-oic acid)

Structure for NP0007364 (3a-(3-hydroxy-5-methoxy-3-methyl-1,5-dioxopentyloxy)-24-methylene-5a-lanost-8-en-21-oic acid)

3D Structure for NP0007364 (3a-(3-hydroxy-5-methoxy-3-methyl-1,5-dioxopentyloxy)-24-methylene-5a-lanost-8-en-21-oic acid)