NP-MRD: Showing NP-Card for Sterhirsutin I (NP0014266)

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Record Information

Version

2.0

Created at

2021-01-05 23:29:14 UTC

Updated at

2021-07-15 17:16:49 UTC

NP-MRD ID

NP0014266

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sterhirsutin I

Provided By

NPAtlas

Description

Sterhirsutin I is found in Stereum hirsutum. Based on a literature review very few articles have been published on 9-(1,4-dimethyl-11-methylidene-10-oxo-9-{1,4,11-trimethyl-10-oxotricyclo[6.3.0.0²,⁶]Undecane-4-carbonyloxy}tricyclo[6.3.0.0²,⁶]Undec-8-ene-4-carbonyloxy)-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0²,⁶]Undec-8-ene-4-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307042107013D          

108116  0  0  0  0            999 V2000
    7.1680   -0.3668   -2.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6846   -0.7513   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819   -1.0584   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484   -1.2816   -2.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374   -1.0628    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -1.3044    0.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -0.3237    1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817    0.8613    0.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -0.7628    1.8270 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0176   -1.3389    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    0.2813    1.8797 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0340    0.2888    0.5583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4647   -0.0268    0.6101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6504   -0.4665   -0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280   -0.5045   -1.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869    0.1007   -2.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560   -0.5842   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865   -1.7720   -1.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1227   -0.0807   -1.9608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4416    0.2397   -3.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1379   -1.1343   -1.4874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4626   -0.6005   -0.1290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7992   -0.9083    0.4081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1359    0.3570    1.2083 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4899    0.8114    0.7285 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2564    2.1032    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8852    2.6585   -0.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0138    2.6638    0.6247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3458    3.2173    1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1355    1.4246    0.7295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0779    1.6840    1.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6964    0.8711   -0.5381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3970    1.1726   -1.1220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6568   -1.2356   -2.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079   -1.4875   -4.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -1.6715   -2.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -2.1269   -3.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370   -1.4795   -0.9389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9684   -2.8168   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -0.8766   -0.2141 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1255   -1.7865    0.8917 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2641   -0.8170    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693   -0.6105    1.9626 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8165    0.5660    1.4088 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0740    1.0147    1.9851 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7574    1.6350    0.7422 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6677    3.1227    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1529    1.1521    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6033    0.3587    1.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9521    1.5771   -0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    1.0997   -0.4676 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4145   -0.1353    0.1632 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3808   -0.9483   -0.3518 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7940   -2.4484   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2060   -0.1362   -2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5162   -0.2523   -3.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540   -1.7198    3.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994   -0.5259    3.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -2.1141    3.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    1.2848    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    0.0830    2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    1.2466    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -0.8484    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    0.8890    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4628   -0.6925   -4.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3731    0.8265   -3.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356    0.8732   -3.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6331   -2.1300   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0342   -1.1399   -2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6319   -0.6312    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7217   -1.7453    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5157   -1.1007   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0829    0.2078    2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9438    0.1227   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2366    0.8983    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5507    3.4337   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3790    3.6162    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6856    4.0529    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2775    2.4401    2.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4065    1.1785    2.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0880    1.3052    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9645    2.7662    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4828    0.9433   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3847    2.0469   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377    1.2699   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -2.2114   -4.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726   -2.4362   -2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504   -3.4309   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858   -3.3560   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -2.7039    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -0.6012   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471   -2.4308    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -2.3468    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4175   -0.3940    2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7264   -1.4610    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1379    1.3800    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0163    1.7982    2.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6823    0.1475    2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362    3.5939    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7166    3.5346    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2615    3.4457    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6496    0.9791   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6272    0.8538   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323    1.7888   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2526   -0.7679    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5506   -2.4875    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247   -2.7837   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316   -3.0511    0.0417 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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  6  0  0  0
  9 10  1  0  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 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
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 15 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  3  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  6  0  0  0
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 48 50  1  0  0  0  0
 46 51  1  0  0  0  0
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 53  2  1  0  0  0  0
 41  9  1  0  0  0  0
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 38 14  1  0  0  0  0
 33 19  1  0  0  0  0
 32 22  1  0  0  0  0
 30 24  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
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 47100  1  0  0  0  0
 47101  1  0  0  0  0
 50102  1  0  0  0  0
 51103  1  0  0  0  0
 51104  1  0  0  0  0
 52105  1  1  0  0  0
 54106  1  0  0  0  0
 54107  1  0  0  0  0
 54108  1  0  0  0  0
M  END

     RDKit          3D

108116  0  0  0  0  0  0  0  0999 V2000
    7.1680   -0.3668   -2.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6846   -0.7513   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819   -1.0584   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484   -1.2816   -2.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374   -1.0628    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -1.3044    0.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -0.3237    1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817    0.8613    0.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -0.7628    1.8270 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0176   -1.3389    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    0.2813    1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340    0.2888    0.5583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4647   -0.0268    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -0.4665   -0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5869    0.1007   -2.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560   -0.5842   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865   -1.7720   -1.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1227   -0.0807   -1.9608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4416    0.2397   -3.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1379   -1.1343   -1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4626   -0.6005   -0.1290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7992   -0.9083    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1359    0.3570    1.2083 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4899    0.8114    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2564    2.1032    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8852    2.6585   -0.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0138    2.6638    0.6247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3458    3.2173    1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1355    1.4246    0.7295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0779    1.6840    1.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652307042107013D          

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    6.9316   -3.0511    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0014266

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])C3=C(OC(=O)[C@@]4(C([H])([H])[H])C([H])([H])[C@]5([H])C([H])([H])C6=C(OC(=O)[C@@]7(C([H])([H])[H])C([H])([H])[C@]8([H])C([H])([H])[C@]9([H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]9(C([H])([H])[H])[C@@]8([H])C7([H])[H])C(=O)C(=C([H])[H])[C@@]6(C([H])([H])[H])[C@]5([H])C4([H])[H])C(=O)C(=C([H])[H])[C@@]3(C([H])([H])[H])[C@@]2([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H54O9/c1-20-32(46)13-26-10-23-15-41(5,18-29(23)43(20,26)7)38(51)53-36-28-12-25-16-42(6,19-31(25)45(28,9)22(3)34(36)48)39(52)54-35-27-11-24-14-40(4,37(49)50)17-30(24)44(27,8)21(2)33(35)47/h20,23-26,29-31H,2-3,10-19H2,1,4-9H3,(H,49,50)/t20-,23+,24+,25+,26-,29+,30+,31-,40-,41+,42+,43+,44-,45-/m1/s1

> <INCHI_KEY>
XROYAYHTAHEXNB-UHFFFAOYSA-N

> <FORMULA>
C45H54O9

> <MOLECULAR_WEIGHT>
738.918

> <EXACT_MASS>
738.376783319

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
82.62299349533954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,6S)-9-[(1S,2R,4S,6S)-1,4-dimethyl-11-methylidene-10-oxo-9-[(1S,2S,4S,6S,8R,11S)-1,4,11-trimethyl-10-oxotricyclo[6.3.0.0^{2,6}]undecane-4-carbonyloxy]tricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carbonyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carboxylic acid

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
7.281541900000001

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.072744792136659

> <JCHEM_PKA_STRONGEST_BASIC>
-6.715735885748076

> <JCHEM_POLAR_SURFACE_AREA>
141.10999999999999

> <JCHEM_REFRACTIVITY>
199.89730000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,6S)-9-[(1S,2R,4S,6S)-1,4-dimethyl-11-methylidene-10-oxo-9-[(1S,2S,4S,6S,8R,11S)-1,4,11-trimethyl-10-oxotricyclo[6.3.0.0^{2,6}]undecane-4-carbonyloxy]tricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carbonyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108116  0  0  0  0  0  0  0  0999 V2000
    7.1680   -0.3668   -2.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6846   -0.7513   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819   -1.0584   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484   -1.2816   -2.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374   -1.0628    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -1.3044    0.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -0.3237    1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817    0.8613    0.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -0.7628    1.8270 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0176   -1.3389    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    0.2813    1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340    0.2888    0.5583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4647   -0.0268    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -0.4665   -0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280   -0.5045   -1.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869    0.1007   -2.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560   -0.5842   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865   -1.7720   -1.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1227   -0.0807   -1.9608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4416    0.2397   -3.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1379   -1.1343   -1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4626   -0.6005   -0.1290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7992   -0.9083    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1359    0.3570    1.2083 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4899    0.8114    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2564    2.1032    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8852    2.6585   -0.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0138    2.6638    0.6247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3458    3.2173    1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1355    1.4246    0.7295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0779    1.6840    1.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6964    0.8711   -0.5381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3970    1.1726   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -1.2356   -2.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079   -1.4875   -4.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -1.6715   -2.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -2.1269   -3.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370   -1.4795   -0.9389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9684   -2.8168   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -0.8766   -0.2141 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1255   -1.7865    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641   -0.8170    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693   -0.6105    1.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8165    0.5660    1.4088 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0740    1.0147    1.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7574    1.6350    0.7422 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6677    3.1227    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1529    1.1521    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6033    0.3587    1.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9521    1.5771   -0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    1.0997   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4145   -0.1353    0.1632 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3808   -0.9483   -0.3518 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7940   -2.4484   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2060   -0.1362   -2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5162   -0.2523   -3.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540   -1.7198    3.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994   -0.5259    3.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -2.1141    3.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    1.2848    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    0.0830    2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    1.2466    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -0.8484    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    0.8890    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4628   -0.6925   -4.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3731    0.8265   -3.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356    0.8732   -3.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6331   -2.1300   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0342   -1.1399   -2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6319   -0.6312    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7217   -1.7453    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5157   -1.1007   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0829    0.2078    2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9438    0.1227   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2366    0.8983    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5507    3.4337   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3790    3.6162    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6856    4.0529    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2775    2.4401    2.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4065    1.1785    2.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0880    1.3052    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9645    2.7662    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4828    0.9433   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3847    2.0469   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377    1.2699   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -2.2114   -4.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726   -2.4362   -2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504   -3.4309   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858   -3.3560   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -2.7039    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -0.6012   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471   -2.4308    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -2.3468    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4175   -0.3940    2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7264   -1.4610    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1379    1.3800    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0163    1.7982    2.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6823    0.1475    2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362    3.5939    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7166    3.5346    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2615    3.4457    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6496    0.9791   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6272    0.8538   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323    1.7888   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2526   -0.7679    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5506   -2.4875    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247   -2.7837   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316   -3.0511    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  7  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 19 17  1  6
 19 20  1  0
 19 21  1  0
 21 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
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 15 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  3
 36 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  0
  5 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  6
 48 49  2  0
 48 50  1  0
 46 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  6
 53  2  1  0
 41  9  1  0
 53 42  1  0
 40 12  1  0
 52 44  1  0
 38 14  1  0
 33 19  1  0
 32 22  1  0
 30 24  1  0
  1 55  1  0
  1 56  1  0
 10 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  6
 13 63  1  0
 13 64  1  0
 20 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  1
 23 71  1  0
 23 72  1  0
 24 73  1  1
 25 74  1  0
 25 75  1  0
 28 76  1  6
 29 77  1  0
 29 78  1  0
 29 79  1  0
 31 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  6
 33 84  1  0
 33 85  1  0
 37 86  1  0
 37 87  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
 40 91  1  6
 41 92  1  0
 41 93  1  0
 43 94  1  0
 43 95  1  0
 44 96  1  6
 45 97  1  0
 45 98  1  0
 47 99  1  0
 47100  1  0
 47101  1  0
 50102  1  0
 51103  1  0
 51104  1  0
 52105  1  1
 54106  1  0
 54107  1  0
 54108  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       7.168  -0.367  -2.747  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.685  -0.751  -1.589  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.282  -1.058  -1.349  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.348  -1.282  -2.180  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.137  -1.063   0.127  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.934  -1.304   0.788  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.015  -0.324   1.126  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.282   0.861   0.819  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.785  -0.763   1.827  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.018  -1.339   3.181  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.707   0.281   1.880  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.034   0.289   0.558  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.465  -0.027   0.610  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.650  -0.467  -0.802  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.328  -0.504  -1.887  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.587   0.101  -2.085  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.756  -0.584  -1.801  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.587  -1.772  -1.356  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.123  -0.081  -1.961  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.442   0.240  -3.391  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.138  -1.134  -1.487  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.463  -0.601  -0.129  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.799  -0.908   0.408  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.136   0.357   1.208  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.490   0.811   0.729  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.256   2.103   0.027  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.885   2.659  -0.852  0.00  0.00           O+0
HETATM   28  C   UNK     0      -9.014   2.664   0.625  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.346   3.217   1.971  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.136   1.425   0.730  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.078   1.684   1.751  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.696   0.871  -0.538  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.397   1.173  -1.122  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.657  -1.236  -2.956  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.008  -1.488  -4.135  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.378  -1.672  -2.373  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.651  -2.127  -3.062  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.537  -1.480  -0.939  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.968  -2.817  -0.337  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.603  -0.877  -0.214  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.125  -1.787   0.892  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.264  -0.817   0.695  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.069  -0.611   1.963  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.816   0.566   1.409  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.074   1.015   1.985  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.757   1.635   0.742  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.668   3.123   0.858  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.153   1.152   0.658  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.603   0.359   1.518  0.00  0.00           O+0
HETATM   50  O   UNK     0      11.952   1.577  -0.366  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.947   1.100  -0.468  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.415  -0.135   0.163  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.381  -0.948  -0.352  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.794  -2.448  -0.223  0.00  0.00           C+0
HETATM   55  H   UNK     0       8.206  -0.136  -2.937  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.516  -0.252  -3.625  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.054  -1.720   3.300  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.899  -0.526   3.933  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.283  -2.114   3.469  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.167   1.285   2.113  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.015   0.083   2.679  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.138   1.247   0.006  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.711  -0.848   1.262  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.051   0.889   0.830  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.463  -0.693  -4.006  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.373   0.827  -3.491  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.636   0.873  -3.812  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.633  -2.130  -1.402  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.034  -1.140  -2.104  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.632  -0.631   0.572  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.722  -1.745   1.135  0.00  0.00           H+0
HETATM   72  H   UNK     0      -9.516  -1.101  -0.392  0.00  0.00           H+0
HETATM   73  H   UNK     0      -9.083   0.208   2.286  0.00  0.00           H+0
HETATM   74  H   UNK     0     -10.944   0.123  -0.024  0.00  0.00           H+0
HETATM   75  H   UNK     0     -11.237   0.898   1.540  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.551   3.434  -0.026  0.00  0.00           H+0
HETATM   77  H   UNK     0     -10.379   3.616   1.972  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.686   4.053   2.280  0.00  0.00           H+0
HETATM   79  H   UNK     0      -9.277   2.440   2.753  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.407   1.179   2.694  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.088   1.305   1.509  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.965   2.766   2.002  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.483   0.943  -1.305  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.385   2.047  -1.794  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.538   1.270  -0.449  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.619  -2.211  -4.132  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.573  -2.436  -2.581  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.050  -3.431  -0.256  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.586  -3.356  -1.113  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.484  -2.704   0.605  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.464  -0.601  -0.846  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.947  -2.431   0.520  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.344  -2.347   1.410  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.418  -0.394   2.811  0.00  0.00           H+0
HETATM   95  H   UNK     0       7.726  -1.461   2.048  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.138   1.380   1.077  0.00  0.00           H+0
HETATM   97  H   UNK     0       9.016   1.798   2.772  0.00  0.00           H+0
HETATM   98  H   UNK     0       9.682   0.148   2.298  0.00  0.00           H+0
HETATM   99  H   UNK     0       9.036   3.594   0.083  0.00  0.00           H+0
HETATM  100  H   UNK     0      10.717   3.535   0.849  0.00  0.00           H+0
HETATM  101  H   UNK     0       9.261   3.446   1.857  0.00  0.00           H+0
HETATM  102  H   UNK     0      12.650   0.979  -0.829  0.00  0.00           H+0
HETATM  103  H   UNK     0       9.627   0.854  -1.292  0.00  0.00           H+0
HETATM  104  H   UNK     0       8.132   1.789  -0.694  0.00  0.00           H+0
HETATM  105  H   UNK     0       9.253  -0.768   0.571  0.00  0.00           H+0
HETATM  106  H   UNK     0       8.551  -2.487   0.552  0.00  0.00           H+0
HETATM  107  H   UNK     0       8.225  -2.784  -1.164  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.932  -3.051   0.042  0.00  0.00           H+0
CONECT    1    2   55   56                                                  
CONECT    2    1    3   53                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   42                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   41                                             
CONECT   10    9   57   58   59                                             
CONECT   11    9   12   60   61                                             
CONECT   12   11   13   40   62                                             
CONECT   13   12   14   63   64                                             
CONECT   14   13   15   38                                                  
CONECT   15   14   16   34                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   33                                             
CONECT   20   19   65   66   67                                             
CONECT   21   19   22   68   69                                             
CONECT   22   21   23   32   70                                             
CONECT   23   22   24   71   72                                             
CONECT   24   23   25   30   73                                             
CONECT   25   24   26   74   75                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   76                                             
CONECT   29   28   77   78   79                                             
CONECT   30   28   31   32   24                                             
CONECT   31   30   80   81   82                                             
CONECT   32   30   33   22   83                                             
CONECT   33   32   19   84   85                                             
CONECT   34   15   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36   86   87                                                  
CONECT   38   36   39   40   14                                             
CONECT   39   38   88   89   90                                             
CONECT   40   38   41   12   91                                             
CONECT   41   40    9   92   93                                             
CONECT   42    5   43   53                                                  
CONECT   43   42   44   94   95                                             
CONECT   44   43   45   52   96                                             
CONECT   45   44   46   97   98                                             
CONECT   46   45   47   48   51                                             
CONECT   47   46   99  100  101                                             
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48  102                                                       
CONECT   51   46   52  103  104                                             
CONECT   52   51   53   44  105                                             
CONECT   53   52   54    2   42                                             
CONECT   54   53  106  107  108                                             
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57   10                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   43                                                            
CONECT   95   43                                                            
CONECT   96   44                                                            
CONECT   97   45                                                            
CONECT   98   45                                                            
CONECT   99   47                                                            
CONECT  100   47                                                            
CONECT  101   47                                                            
CONECT  102   50                                                            
CONECT  103   51                                                            
CONECT  104   51                                                            
CONECT  105   52                                                            
CONECT  106   54                                                            
CONECT  107   54                                                            
CONECT  108   54                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  232    0
END

RDKit          3D

108116  0  0  0  0  0  0  0  0999 V2000
    7.1680   -0.3668   -2.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6846   -0.7513   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819   -1.0584   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484   -1.2816   -2.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374   -1.0628    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -1.3044    0.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -0.3237    1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817    0.8613    0.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -0.7628    1.8270 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0176   -1.3389    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    0.2813    1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340    0.2888    0.5583 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.6504   -0.4665   -0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280   -0.5045   -1.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869    0.1007   -2.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1255   -1.7865    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641   -0.8170    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7574    1.6350    0.7422 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6677    3.1227    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9316   -3.0511    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
9-(1,4-Dimethyl-11-methylidene-10-oxo-9-{1,4,11-trimethyl-10-oxotricyclo[6.3.0.0,]undecane-4-carbonyloxy}tricyclo[6.3.0.0,]undec-8-ene-4-carbonyloxy)-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0,]undec-8-ene-4-carboxylate	Generator

Chemical Formula

C₄₅H₅₄O₉

Average Mass

738.9180 Da

Monoisotopic Mass

738.37678 Da

IUPAC Name

(1S,2S,4R,6S)-9-[(1S,2R,4S,6S)-1,4-dimethyl-11-methylidene-10-oxo-9-[(1S,2S,4S,6S,8R,11S)-1,4,11-trimethyl-10-oxotricyclo[6.3.0.0^{2,6}]undecane-4-carbonyloxy]tricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carbonyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C(=O)CC2CC3CC(C)(CC3C12C)C(=O)OC1=C2CC3CC(C)(CC3C2(C)C(=C)C1=O)C(=O)OC1=C2CC3CC(C)(CC3C2(C)C(=C)C1=O)C(O)=O

InChI Identifier

InChI=1S/C45H54O9/c1-20-32(46)13-26-10-23-15-41(5,18-29(23)43(20,26)7)38(51)53-36-28-12-25-16-42(6,19-31(25)45(28,9)22(3)34(36)48)39(52)54-35-27-11-24-14-40(4,37(49)50)17-30(24)44(27,8)21(2)33(35)47/h20,23-26,29-31H,2-3,10-19H2,1,4-9H3,(H,49,50)

InChI Key

XROYAYHTAHEXNB-UHFFFAOYSA-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
Stereum hirsutum	NPAtlas	26068271

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.97	ALOGPS
logP	7.28	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	141.11 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	199.9 m³·mol⁻¹	ChemAxon
Polarizability	82.62 Å³	ChemAxon
Number of Rings	9	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

NPA011832

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444669

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586391

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sterhirsutin I (NP0014266)

MOL for NP0014266 (Sterhirsutin I)

3D MOL for NP0014266 (Sterhirsutin I)

3D SDF for NP0014266 (Sterhirsutin I)

3D-SDF for NP0014266 (Sterhirsutin I)

PDB for NP0014266 (Sterhirsutin I)

3D PDB for NP0014266 (Sterhirsutin I)

SMILES for NP0014266 (Sterhirsutin I)

INCHI for NP0014266 (Sterhirsutin I)

Structure for NP0014266 (Sterhirsutin I)

3D Structure for NP0014266 (Sterhirsutin I)