NP-MRD: Showing NP-Card for ganodermacetal (NP0041699)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 23:33:16 UTC

Updated at

2021-06-30 00:16:21 UTC

NP-MRD ID

NP0041699

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ganodermacetal

Provided By

JEOL Database JEOL Logo

Description

ganodermacetal is found in Ganoderma amboinense. ganodermacetal was first documented in 2012 (Yang, S.-X., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101333D          

 90 94  0  0  0  0            999 V2000
    1.6260    8.3846   -2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    7.0203   -3.1576 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2030    6.3584   -2.9055 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2664    4.8506   -3.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703    4.3218   -3.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    4.0767   -2.7009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8917    2.5321   -2.7283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7093    2.0385   -4.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804    1.9676   -1.7553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0017    2.4722   -0.2796 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2662    1.2562    0.6327 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8721    1.5954    1.8687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    0.6265    2.9000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7587    0.9515    3.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    0.7885    3.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.7347    2.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417   -1.2011    1.7006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9742   -2.6293    2.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1300   -3.7048    1.4010 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3848   -5.1480    2.0150 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2304   -6.1260    1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044   -5.1083    3.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -5.7017    1.5299 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9174   -7.0492    1.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161   -5.6499    0.0151 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7135   -4.2484   -0.5516 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3633   -3.5863   -0.1736 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1816   -4.2776   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.1059   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560   -1.0623    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    0.3624   -0.2451 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6047    0.9638   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    0.4185   -1.5744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1016   -0.2221   -1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -0.3651   -2.6218 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4247   -1.7783   -2.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -2.6318   -2.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    7.1886   -4.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    8.2416   -5.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    6.0451   -5.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433    8.2741   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    8.8879   -2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    9.0424   -2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    6.4211   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    6.7533   -3.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133    6.5391   -1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    4.4003   -3.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    4.4087   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771    2.1792   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247    2.1425   -4.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891    0.9866   -4.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524    2.5942   -4.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    2.3414   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    3.3019   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178    2.8354   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995    0.7803    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801    0.7937    2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    1.9966    3.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587    0.2993    4.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.7203    3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093    1.7757    4.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789    0.0158    4.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -0.6154    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -2.8181    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -2.6763    3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -3.4497    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350   -7.0002    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450   -5.6419    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -6.5357    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -4.6002    3.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -6.1162    4.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -4.6022    3.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605   -5.1217    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -7.3612    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -5.9965   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -6.3677   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221   -4.3233   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -3.6152   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772   -4.0234   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -3.9938   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740   -5.3621   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564    0.3568   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    1.0164    0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    1.9834   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416   -0.3428   -2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    0.3888   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992   -1.2126   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    0.1256   -2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -0.4692   -3.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    5.2472   -4.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 18 17  1  0  0  0  0
 27 26  1  0  0  0  0
 31 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 33  1  0  0  0  0
 17 30  1  0  0  0  0
 36 37  2  0  0  0  0
 26 25  1  0  0  0  0
 33 34  1  1  0  0  0
 29 30  2  0  0  0  0
  9  7  1  0  0  0  0
 19 20  1  0  0  0  0
  7  6  1  0  0  0  0
  6  4  1  0  0  0  0
 20 23  1  0  0  0  0
  4  3  1  0  0  0  0
 27 19  1  0  0  0  0
  3  2  1  0  0  0  0
 31 32  1  6  0  0  0
  2  1  1  0  0  0  0
 25 23  1  0  0  0  0
  2 38  1  0  0  0  0
 27 29  1  0  0  0  0
 38 39  2  0  0  0  0
 20 21  1  1  0  0  0
 38 40  1  0  0  0  0
 19 18  1  0  0  0  0
  4  5  2  0  0  0  0
 20 22  1  0  0  0  0
 17 16  1  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
 29 36  1  0  0  0  0
 16 13  1  0  0  0  0
 12 13  1  0  0  0  0
 27 28  1  6  0  0  0
 13 14  1  1  0  0  0
 33 31  1  0  0  0  0
 13 15  1  0  0  0  0
 30 31  1  0  0  0  0
  7  8  1  0  0  0  0
 24 74  1  0  0  0  0
 19 66  1  6  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 17 63  1  1  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 23 73  1  1  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
 22 72  1  0  0  0  0
 28 79  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 11 56  1  1  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
  9 53  1  6  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
  7 49  1  1  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  2 44  1  1  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 40 90  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
M  END

     RDKit          3D

 90 94  0  0  0  0  0  0  0  0999 V2000
    1.6260    8.3846   -2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    7.0203   -3.1576 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2030    6.3584   -2.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    4.8506   -3.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703    4.3218   -3.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    4.0767   -2.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917    2.5321   -2.7283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7093    2.0385   -4.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804    1.9676   -1.7553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0017    2.4722   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    1.2562    0.6327 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8721    1.5954    1.8687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    0.6265    2.9000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7587    0.9515    3.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    0.7885    3.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.7347    2.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417   -1.2011    1.7006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9742   -2.6293    2.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -3.7048    1.4010 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3848   -5.1480    2.0150 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2304   -6.1260    1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044   -5.1083    3.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -5.7017    1.5299 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9174   -7.0492    1.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161   -5.6499    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   -4.2484   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -3.5863   -0.1736 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1816   -4.2776   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.1059   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560   -1.0623    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    0.3624   -0.2451 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6047    0.9638   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    0.4185   -1.5744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1016   -0.2221   -1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -0.3651   -2.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -1.7783   -2.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -2.6318   -2.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    7.1886   -4.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    8.2416   -5.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    6.0451   -5.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433    8.2741   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    8.8879   -2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    9.0424   -2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    6.4211   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    6.7533   -3.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133    6.5391   -1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    4.4003   -3.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    4.4087   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771    2.1792   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247    2.1425   -4.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891    0.9866   -4.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524    2.5942   -4.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    2.3414   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    3.3019   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178    2.8354   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995    0.7803    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801    0.7937    2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    1.9966    3.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587    0.2993    4.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.7203    3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093    1.7757    4.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789    0.0158    4.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -0.6154    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -2.8181    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -2.6763    3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -3.4497    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350   -7.0002    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450   -5.6419    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -6.5357    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -4.6002    3.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -6.1162    4.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -4.6022    3.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605   -5.1217    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -7.3612    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -5.9965   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -6.3677   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221   -4.3233   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -3.6152   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772   -4.0234   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -3.9938   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740   -5.3621   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564    0.3568   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    1.0164    0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    1.9834   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416   -0.3428   -2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    0.3888   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992   -1.2126   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    0.1256   -2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -0.4692   -3.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    5.2472   -4.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 35  1  0
 35 36  1  0
 18 17  1  0
 27 26  1  0
 31 11  1  0
 11 10  1  0
 10  9  1  0
  9 33  1  0
 17 30  1  0
 36 37  2  0
 26 25  1  0
 33 34  1  1
 29 30  2  0
  9  7  1  0
 19 20  1  0
  7  6  1  0
  6  4  1  0
 20 23  1  0
  4  3  1  0
 27 19  1  0
  3  2  1  0
 31 32  1  6
  2  1  1  0
 25 23  1  0
  2 38  1  0
 27 29  1  0
 38 39  2  0
 20 21  1  1
 38 40  1  0
 19 18  1  0
  4  5  2  0
 20 22  1  0
 17 16  1  0
 23 24  1  0
 11 12  1  0
 29 36  1  0
 16 13  1  0
 12 13  1  0
 27 28  1  6
 13 14  1  1
 33 31  1  0
 13 15  1  0
 30 31  1  0
  7  8  1  0
 24 74  1  0
 19 66  1  6
 18 64  1  0
 18 65  1  0
 17 63  1  1
 35 88  1  0
 35 89  1  0
 26 77  1  0
 26 78  1  0
 25 75  1  0
 25 76  1  0
 23 73  1  1
 32 82  1  0
 32 83  1  0
 32 84  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 28 79  1  0
 28 80  1  0
 28 81  1  0
 11 56  1  1
 10 54  1  0
 10 55  1  0
  9 53  1  6
 34 85  1  0
 34 86  1  0
 34 87  1  0
  7 49  1  1
  6 47  1  0
  6 48  1  0
  3 45  1  0
  3 46  1  0
  2 44  1  1
  1 41  1  0
  1 42  1  0
  1 43  1  0
 40 90  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
  8 50  1  0
  8 51  1  0
  8 52  1  0
M  END


  Mrv1652306212101333D          

 90 94  0  0  0  0            999 V2000
    1.6260    8.3846   -2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    7.0203   -3.1576 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2030    6.3584   -2.9055 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2664    4.8506   -3.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703    4.3218   -3.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    4.0767   -2.7009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8917    2.5321   -2.7283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7093    2.0385   -4.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804    1.9676   -1.7553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0017    2.4722   -0.2796 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2662    1.2562    0.6327 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8721    1.5954    1.8687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    0.6265    2.9000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7587    0.9515    3.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    0.7885    3.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.7347    2.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417   -1.2011    1.7006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9742   -2.6293    2.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1300   -3.7048    1.4010 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3848   -5.1480    2.0150 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2304   -6.1260    1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044   -5.1083    3.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -5.7017    1.5299 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9174   -7.0492    1.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161   -5.6499    0.0151 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7135   -4.2484   -0.5516 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3633   -3.5863   -0.1736 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1816   -4.2776   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.1059   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560   -1.0623    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    0.3624   -0.2451 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6047    0.9638   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    0.4185   -1.5744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1016   -0.2221   -1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -0.3651   -2.6218 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4247   -1.7783   -2.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -2.6318   -2.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    7.1886   -4.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    8.2416   -5.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    6.0451   -5.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433    8.2741   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    8.8879   -2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    9.0424   -2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    6.4211   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    6.7533   -3.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133    6.5391   -1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    4.4003   -3.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    4.4087   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771    2.1792   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247    2.1425   -4.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891    0.9866   -4.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524    2.5942   -4.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    2.3414   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    3.3019   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178    2.8354   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995    0.7803    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801    0.7937    2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    1.9966    3.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587    0.2993    4.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.7203    3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093    1.7757    4.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789    0.0158    4.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -0.6154    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -2.8181    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -2.6763    3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -3.4497    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350   -7.0002    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450   -5.6419    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -6.5357    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -4.6002    3.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -6.1162    4.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -4.6022    3.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605   -5.1217    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -7.3612    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -5.9965   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -6.3677   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221   -4.3233   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -3.6152   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772   -4.0234   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -3.9938   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740   -5.3621   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564    0.3568   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    1.0164    0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    1.9834   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416   -0.3428   -2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    0.3888   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992   -1.2126   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    0.1256   -2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -0.4692   -3.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    5.2472   -4.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 18 17  1  0  0  0  0
 27 26  1  0  0  0  0
 31 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 33  1  0  0  0  0
 17 30  1  0  0  0  0
 36 37  2  0  0  0  0
 26 25  1  0  0  0  0
 33 34  1  1  0  0  0
 29 30  2  0  0  0  0
  9  7  1  0  0  0  0
 19 20  1  0  0  0  0
  7  6  1  0  0  0  0
  6  4  1  0  0  0  0
 20 23  1  0  0  0  0
  4  3  1  0  0  0  0
 27 19  1  0  0  0  0
  3  2  1  0  0  0  0
 31 32  1  6  0  0  0
  2  1  1  0  0  0  0
 25 23  1  0  0  0  0
  2 38  1  0  0  0  0
 27 29  1  0  0  0  0
 38 39  2  0  0  0  0
 20 21  1  1  0  0  0
 38 40  1  0  0  0  0
 19 18  1  0  0  0  0
  4  5  2  0  0  0  0
 20 22  1  0  0  0  0
 17 16  1  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
 29 36  1  0  0  0  0
 16 13  1  0  0  0  0
 12 13  1  0  0  0  0
 27 28  1  6  0  0  0
 13 14  1  1  0  0  0
 33 31  1  0  0  0  0
 13 15  1  0  0  0  0
 30 31  1  0  0  0  0
  7  8  1  0  0  0  0
 24 74  1  0  0  0  0
 19 66  1  6  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 17 63  1  1  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 23 73  1  1  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
 22 72  1  0  0  0  0
 28 79  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 11 56  1  1  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
  9 53  1  6  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
  7 49  1  1  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  2 44  1  1  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 40 90  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041699

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]2([H])OC(O[C@]3([H])C4=C(C(=O)C([H])([H])[C@@]1(C([H])([H])[H])[C@@]24C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C3([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O7/c1-17(12-19(34)13-18(2)28(37)38)20-14-25-33(9)27-22(39-30(5,6)40-25)15-23-29(3,4)24(36)10-11-31(23,7)26(27)21(35)16-32(20,33)8/h17-18,20,22-25,36H,10-16H2,1-9H3,(H,37,38)/t17-,18+,20-,22+,23-,24+,25+,31+,32-,33+/m1/s1

> <INCHI_KEY>
NLLJZGSUSJANTN-AATOJLMDSA-N

> <FORMULA>
C33H50O7

> <MOLECULAR_WEIGHT>
558.756

> <EXACT_MASS>
558.35565395

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
63.41259944962715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6R)-6-[(1S,3S,5S,8S,12R,13R,15S,20R)-5-hydroxy-4,4,8,12,17,17,20-heptamethyl-10-oxo-16,18-dioxapentacyclo[10.6.2.0^{3,8}.0^{9,19}.0^{15,20}]icos-9(19)-en-13-yl]-2-methyl-4-oxoheptanoic acid

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.442278814333332

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.55371473939137

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.351761509650735

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8067702955539352

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
151.95860000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6R)-6-[(1S,3S,5S,8S,12R,13R,15S,20R)-5-hydroxy-4,4,8,12,17,17,20-heptamethyl-10-oxo-16,18-dioxapentacyclo[10.6.2.0^{3,8}.0^{9,19}.0^{15,20}]icos-9(19)-en-13-yl]-2-methyl-4-oxoheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 94  0  0  0  0  0  0  0  0999 V2000
    1.6260    8.3846   -2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    7.0203   -3.1576 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2030    6.3584   -2.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    4.8506   -3.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703    4.3218   -3.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    4.0767   -2.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917    2.5321   -2.7283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7093    2.0385   -4.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804    1.9676   -1.7553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0017    2.4722   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    1.2562    0.6327 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8721    1.5954    1.8687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    0.6265    2.9000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7587    0.9515    3.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    0.7885    3.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.7347    2.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417   -1.2011    1.7006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9742   -2.6293    2.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -3.7048    1.4010 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3848   -5.1480    2.0150 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2304   -6.1260    1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044   -5.1083    3.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -5.7017    1.5299 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9174   -7.0492    1.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161   -5.6499    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   -4.2484   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -3.5863   -0.1736 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1816   -4.2776   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.1059   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560   -1.0623    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    0.3624   -0.2451 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6047    0.9638   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    0.4185   -1.5744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1016   -0.2221   -1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -0.3651   -2.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -1.7783   -2.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -2.6318   -2.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    7.1886   -4.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    8.2416   -5.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    6.0451   -5.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433    8.2741   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    8.8879   -2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    9.0424   -2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    6.4211   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    6.7533   -3.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133    6.5391   -1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    4.4003   -3.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    4.4087   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771    2.1792   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247    2.1425   -4.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891    0.9866   -4.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524    2.5942   -4.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    2.3414   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    3.3019   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178    2.8354   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995    0.7803    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801    0.7937    2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    1.9966    3.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587    0.2993    4.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.7203    3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093    1.7757    4.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789    0.0158    4.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -0.6154    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -2.8181    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -2.6763    3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -3.4497    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350   -7.0002    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450   -5.6419    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -6.5357    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -4.6002    3.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -6.1162    4.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -4.6022    3.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605   -5.1217    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -7.3612    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -5.9965   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -6.3677   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221   -4.3233   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -3.6152   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772   -4.0234   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -3.9938   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740   -5.3621   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564    0.3568   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    1.0164    0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    1.9834   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416   -0.3428   -2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    0.3888   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992   -1.2126   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    0.1256   -2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -0.4692   -3.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    5.2472   -4.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 35  1  0
 35 36  1  0
 18 17  1  0
 27 26  1  0
 31 11  1  0
 11 10  1  0
 10  9  1  0
  9 33  1  0
 17 30  1  0
 36 37  2  0
 26 25  1  0
 33 34  1  1
 29 30  2  0
  9  7  1  0
 19 20  1  0
  7  6  1  0
  6  4  1  0
 20 23  1  0
  4  3  1  0
 27 19  1  0
  3  2  1  0
 31 32  1  6
  2  1  1  0
 25 23  1  0
  2 38  1  0
 27 29  1  0
 38 39  2  0
 20 21  1  1
 38 40  1  0
 19 18  1  0
  4  5  2  0
 20 22  1  0
 17 16  1  0
 23 24  1  0
 11 12  1  0
 29 36  1  0
 16 13  1  0
 12 13  1  0
 27 28  1  6
 13 14  1  1
 33 31  1  0
 13 15  1  0
 30 31  1  0
  7  8  1  0
 24 74  1  0
 19 66  1  6
 18 64  1  0
 18 65  1  0
 17 63  1  1
 35 88  1  0
 35 89  1  0
 26 77  1  0
 26 78  1  0
 25 75  1  0
 25 76  1  0
 23 73  1  1
 32 82  1  0
 32 83  1  0
 32 84  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 28 79  1  0
 28 80  1  0
 28 81  1  0
 11 56  1  1
 10 54  1  0
 10 55  1  0
  9 53  1  6
 34 85  1  0
 34 86  1  0
 34 87  1  0
  7 49  1  1
  6 47  1  0
  6 48  1  0
  3 45  1  0
  3 46  1  0
  2 44  1  1
  1 41  1  0
  1 42  1  0
  1 43  1  0
 40 90  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
  8 50  1  0
  8 51  1  0
  8 52  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.626   8.385  -2.467  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.563   7.020  -3.158  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.203   6.358  -2.906  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.266   4.851  -3.091  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.270   4.322  -3.572  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.987   4.077  -2.701  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.892   2.532  -2.728  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.709   2.038  -4.168  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.180   1.968  -1.755  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.002   2.472  -0.280  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.266   1.256   0.633  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.872   1.595   1.869  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.602   0.627   2.900  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.759   0.952   3.536  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.673   0.789   3.986  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.520  -0.735   2.444  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.642  -1.201   1.701  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.974  -2.629   2.128  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.130  -3.705   1.401  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.385  -5.148   2.015  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.230  -6.126   1.675  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.404  -5.108   3.570  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.749  -5.702   1.530  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.917  -7.049   1.968  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.916  -5.650   0.015  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.713  -4.248  -0.552  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.363  -3.586  -0.174  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.182  -4.278  -0.907  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.369  -2.106  -0.631  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.356  -1.062   0.229  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.163   0.362  -0.245  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.605   0.964  -0.348  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.326   0.419  -1.574  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.102  -0.222  -1.480  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.110  -0.365  -2.622  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.425  -1.778  -2.123  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.773  -2.632  -2.940  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.791   7.189  -4.652  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.658   8.242  -5.257  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.148   6.045  -5.278  0.00  0.00           O+0
HETATM   41  H   UNK     0       1.543   8.274  -1.381  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.575   8.888  -2.683  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.817   9.042  -2.804  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.389   6.421  -2.754  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.564   6.753  -3.582  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.113   6.539  -1.872  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.785   4.400  -3.381  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.276   4.409  -1.698  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.877   2.179  -2.398  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.325   2.143  -4.510  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.989   0.987  -4.263  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.352   2.594  -4.860  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.144   2.341  -2.118  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.682   3.302  -0.065  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.018   2.835  -0.090  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.700   0.780   0.833  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.580   0.794   2.829  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.808   1.997   3.859  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.959   0.299   4.393  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.684   0.720   3.572  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.609   1.776   4.457  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.579   0.016   4.756  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.531  -0.615   1.948  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.039  -2.818   1.948  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.819  -2.676   3.210  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.080  -3.450   1.608  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.235  -7.000   2.338  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.745  -5.642   1.794  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.293  -6.536   0.668  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.515  -4.600   3.960  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.422  -6.116   4.001  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.294  -4.602   3.958  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.561  -5.122   1.988  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.780  -7.361   1.646  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.925  -5.997  -0.246  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.247  -6.368  -0.472  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.822  -4.323  -1.639  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.544  -3.615  -0.212  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.777  -4.023  -0.440  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.093  -3.994  -1.959  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.274  -5.362  -0.930  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.256   0.357  -0.986  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.092   1.016   0.632  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.631   1.983  -0.739  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.542  -0.343  -2.476  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.807   0.389  -0.909  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.099  -1.213  -1.018  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.053   0.126  -2.883  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.534  -0.469  -3.547  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.140   5.247  -4.693  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1   38   44                                             
CONECT    3    4    2   45   46                                             
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    7    4   47   48                                             
CONECT    7    9    6    8   49                                             
CONECT    8    7   50   51   52                                             
CONECT    9   10   33    7   53                                             
CONECT   10   11    9   54   55                                             
CONECT   11   31   10   12   56                                             
CONECT   12   11   13                                                       
CONECT   13   16   12   14   15                                             
CONECT   14   13   57   58   59                                             
CONECT   15   13   60   61   62                                             
CONECT   16   17   13                                                       
CONECT   17   18   30   16   63                                             
CONECT   18   17   19   64   65                                             
CONECT   19   20   27   18   66                                             
CONECT   20   19   23   21   22                                             
CONECT   21   20   67   68   69                                             
CONECT   22   20   70   71   72                                             
CONECT   23   20   25   24   73                                             
CONECT   24   23   74                                                       
CONECT   25   26   23   75   76                                             
CONECT   26   27   25   77   78                                             
CONECT   27   26   19   29   28                                             
CONECT   28   27   79   80   81                                             
CONECT   29   30   27   36                                                  
CONECT   30   17   29   31                                                  
CONECT   31   11   32   33   30                                             
CONECT   32   31   82   83   84                                             
CONECT   33   35    9   34   31                                             
CONECT   34   33   85   86   87                                             
CONECT   35   33   36   88   89                                             
CONECT   36   35   37   29                                                  
CONECT   37   36                                                            
CONECT   38    2   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   90                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
CONECT   90   40                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  188    0
END

RDKit          3D

90 94  0  0  0  0  0  0  0  0999 V2000
    1.6260    8.3846   -2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    7.0203   -3.1576 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2030    6.3584   -2.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    4.8506   -3.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703    4.3218   -3.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    4.0767   -2.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917    2.5321   -2.7283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7093    2.0385   -4.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804    1.9676   -1.7553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0017    2.4722   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    1.2562    0.6327 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8721    1.5954    1.8687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    0.6265    2.9000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7587    0.9515    3.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    0.7885    3.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.7347    2.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417   -1.2011    1.7006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9742   -2.6293    2.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -3.7048    1.4010 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3848   -5.1480    2.0150 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2304   -6.1260    1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044   -5.1083    3.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -5.7017    1.5299 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9174   -7.0492    1.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161   -5.6499    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   -4.2484   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -3.5863   -0.1736 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1816   -4.2776   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.1059   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560   -1.0623    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    0.3624   -0.2451 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6047    0.9638   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    0.4185   -1.5744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1016   -0.2221   -1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -0.3651   -2.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -1.7783   -2.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -2.6318   -2.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    7.1886   -4.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    8.2416   -5.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    6.0451   -5.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433    8.2741   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    8.8879   -2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    9.0424   -2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    6.4211   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    6.7533   -3.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133    6.5391   -1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    4.4003   -3.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    4.4087   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771    2.1792   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247    2.1425   -4.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891    0.9866   -4.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524    2.5942   -4.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    2.3414   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    3.3019   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178    2.8354   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995    0.7803    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801    0.7937    2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    1.9966    3.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587    0.2993    4.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.7203    3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093    1.7757    4.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789    0.0158    4.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -0.6154    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -2.8181    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -2.6763    3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -3.4497    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350   -7.0002    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450   -5.6419    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -6.5357    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -4.6002    3.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -6.1162    4.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -4.6022    3.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605   -5.1217    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -7.3612    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -5.9965   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -6.3677   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221   -4.3233   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -3.6152   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772   -4.0234   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -3.9938   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740   -5.3621   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564    0.3568   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    1.0164    0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    1.9834   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416   -0.3428   -2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    0.3888   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992   -1.2126   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    0.1256   -2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -0.4692   -3.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    5.2472   -4.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 35  1  0
 35 36  1  0
 18 17  1  0
 27 26  1  0
 31 11  1  0
 11 10  1  0
 10  9  1  0
  9 33  1  0
 17 30  1  0
 36 37  2  0
 26 25  1  0
 33 34  1  1
 29 30  2  0
  9  7  1  0
 19 20  1  0
  7  6  1  0
  6  4  1  0
 20 23  1  0
  4  3  1  0
 27 19  1  0
  3  2  1  0
 31 32  1  6
  2  1  1  0
 25 23  1  0
  2 38  1  0
 27 29  1  0
 38 39  2  0
 20 21  1  1
 38 40  1  0
 19 18  1  0
  4  5  2  0
 20 22  1  0
 17 16  1  0
 23 24  1  0
 11 12  1  0
 29 36  1  0
 16 13  1  0
 12 13  1  0
 27 28  1  6
 13 14  1  1
 33 31  1  0
 13 15  1  0
 30 31  1  0
  7  8  1  0
 24 74  1  0
 19 66  1  6
 18 64  1  0
 18 65  1  0
 17 63  1  1
 35 88  1  0
 35 89  1  0
 26 77  1  0
 26 78  1  0
 25 75  1  0
 25 76  1  0
 23 73  1  1
 32 82  1  0
 32 83  1  0
 32 84  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 28 79  1  0
 28 80  1  0
 28 81  1  0
 11 56  1  1
 10 54  1  0
 10 55  1  0
  9 53  1  6
 34 85  1  0
 34 86  1  0
 34 87  1  0
  7 49  1  1
  6 47  1  0
  6 48  1  0
  3 45  1  0
  3 46  1  0
  2 44  1  1
  1 41  1  0
  1 42  1  0
  1 43  1  0
 40 90  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
  8 50  1  0
  8 51  1  0
  8 52  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₀O₇

Average Mass

558.7560 Da

Monoisotopic Mass

558.35565 Da

IUPAC Name

(2S,6R)-6-[(1S,3S,5S,8S,12R,13R,15S,20R)-5-hydroxy-4,4,8,12,17,17,20-heptamethyl-10-oxo-16,18-dioxapentacyclo[10.6.2.0^{3,8}.0^{9,19}.0^{15,20}]icos-9(19)-en-13-yl]-2-methyl-4-oxoheptanoic acid

Traditional Name

(2S,6R)-6-[(1S,3S,5S,8S,12R,13R,15S,20R)-5-hydroxy-4,4,8,12,17,17,20-heptamethyl-10-oxo-16,18-dioxapentacyclo[10.6.2.0^{3,8}.0^{9,19}.0^{15,20}]icos-9(19)-en-13-yl]-2-methyl-4-oxoheptanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]2([H])OC(O[C@]3([H])C4=C(C(=O)C([H])([H])[C@@]1(C([H])([H])[H])[C@@]24C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C3([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H50O7/c1-17(12-19(34)13-18(2)28(37)38)20-14-25-33(9)27-22(39-30(5,6)40-25)15-23-29(3,4)24(36)10-11-31(23,7)26(27)21(35)16-32(20,33)8/h17-18,20,22-25,36H,10-16H2,1-9H3,(H,37,38)/t17-,18+,20-,22+,23-,24+,25+,31+,32-,33+/m1/s1

InChI Key

NLLJZGSUSJANTN-AATOJLMDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ganoderma amboinense	JEOL database	Yang, S.-X., et al, Phytochem. Lett. 5, 576 (2012)

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	4.29	ALOGPS
logP	4.44	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	151.96 m³·mol⁻¹	ChemAxon
Polarizability	63.41 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Yang, S.-X., et al. (2012). Yang, S.-X., et al, Phytochem. Lett. 5, 576 (2012). Phytochem..

Showing NP-Card for ganodermacetal (NP0041699)

MOL for NP0041699 (ganodermacetal)

3D MOL for NP0041699 (ganodermacetal)

3D SDF for NP0041699 (ganodermacetal)

3D-SDF for NP0041699 (ganodermacetal)

PDB for NP0041699 (ganodermacetal)

3D PDB for NP0041699 (ganodermacetal)

SMILES for NP0041699 (ganodermacetal)

INCHI for NP0041699 (ganodermacetal)

Structure for NP0041699 (ganodermacetal)

3D Structure for NP0041699 (ganodermacetal)