NP-MRD: Showing NP-Card for Nodulisporic acid B2 (NP0004344)

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Record Information

Version

2.0

Created at

2020-12-09 01:50:03 UTC

Updated at

2021-07-15 16:48:56 UTC

NP-MRD ID

NP0004344

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nodulisporic acid B2

Provided By

NPAtlas

Description

3-[(3S,4S,7S,9S,11S,12R,15S,26R,27S,31R)-7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-31-(prop-1-en-2-yl)-8,24-dioxa-1-azanonacyclo[16.13.1.0²,¹⁷.0³,¹⁵.0⁴,¹².0⁷,¹¹.0²⁰,²⁸.0²¹,²⁶.0²⁹,³²]Dotriaconta-2(17),18(32),19,21,28-pentaen-9-yl]-3-hydroxy-2-methylpropanoic acid belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Nodulisporic acid B2 is found in Nodulisporium sp. and Nodulisporium sp.MF5954. Based on a literature review very few articles have been published on 3-[(3S,4S,7S,9S,11S,12R,15S,26R,27S,31R)-7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-31-(prop-1-en-2-yl)-8,24-dioxa-1-azanonacyclo[16.13.1.0²,¹⁷.0³,¹⁵.0⁴,¹².0⁷,¹¹.0²⁰,²⁸.0²¹,²⁶.0²⁹,³²]Dotriaconta-2(17),18(32),19,21,28-pentaen-9-yl]-3-hydroxy-2-methylpropanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117523D          

108116  0  0  0  0            999 V2000
   -0.9698   -2.9892    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554   -3.1354   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -4.4726   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559   -1.8820   -1.4448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6475   -1.8755   -1.8563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2190   -0.7628   -1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720   -0.1761   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5552    0.9898   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    1.5892    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076    0.9818    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    1.1874    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217    0.1589    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -0.6744   -0.6733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650   -0.1494   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    0.4899    0.3487 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7314    1.6069   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1567    1.6940 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3303    1.8131    2.1937 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5146    0.8935    2.0431 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5748    0.1759    0.7478 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7845   -0.6459    0.5930 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0324   -1.7259    1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0551    0.1983    0.5315 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7455   -0.3808   -0.6629 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2024   -0.5752   -0.5917 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5846   -1.4770    0.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0522    0.6301   -0.4314 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7978    1.4196    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    1.5298   -1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6782    2.7259   -1.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4151    1.1091   -2.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906   -1.6207   -0.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7886   -1.1526   -0.8474 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5987   -0.0435   -1.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966   -2.1021   -1.0161 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3756   -1.3760   -0.8067 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2671   -0.5854    0.4379 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9619   -1.5313    1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    2.1285    1.3523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9591    1.4060   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5510    2.5643    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0658    2.5912   -0.0132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4266    3.9352   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6592    2.5173    1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5178    1.6200   -0.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0821    0.3493   -0.6931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4231   -0.4283   -1.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9315   -0.3702    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6838    0.1083   -0.3500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8125   -0.5383   -1.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9697   -1.9276   -1.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261   -3.8581    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665   -2.0203    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123   -5.2735   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -4.6851   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357   -4.6238   -1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235   -1.8944   -2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647   -2.7971   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -1.7417   -2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926    2.4681    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    2.4118   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    1.2524   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771    2.0661   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962    0.5239    2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    2.8468    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064    1.9414    3.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098    1.5892    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    0.2652    2.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    0.9675   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1096   -2.0564    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4583   -2.6515    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376   -1.3077    2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811    1.2439    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5739    0.1110    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    0.2968   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030   -1.1262   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3743   -2.4073    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1260    0.2836   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8706    2.0160    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8311    0.7903    1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6152    2.1861    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8269    1.4467   -3.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327   -0.2713   -2.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -2.4549   -2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526   -3.0279   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   -2.1998   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418   -0.8187   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -1.3572    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723   -2.5958    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939   -1.4277    2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839    2.9377    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414    2.4719    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0149    3.4644    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0635    3.8054   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5496    4.5258   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9740    4.5595    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6364    1.9737    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9407    2.0988    2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9130    3.5407    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1930   -1.4784   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5523   -0.3823   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9742    0.0097   -2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9944   -0.1832    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5356   -0.1844    1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7635   -1.4622    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5458   -0.4815    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0158   -0.2103   -2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947   -2.3929   -2.1339 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 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
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 17 39  1  0  0  0  0
  8 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 13  4  1  0  0  0  0
 37 15  1  0  0  0  0
 49 40  1  0  0  0  0
 14  6  1  0  0  0  0
 37 20  1  0  0  0  0
 50  7  1  0  0  0  0
 14 10  2  0  0  0  0
 33 21  1  0  0  0  0
 39 11  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  3 54  1  0  0  0  0
  3 55  1  0  0  0  0
  3 56  1  0  0  0  0
  4 57  1  6  0  0  0
  5 58  1  0  0  0  0
  5 59  1  0  0  0  0
  9 60  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
 17 64  1  1  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 19 67  1  0  0  0  0
 19 68  1  0  0  0  0
 20 69  1  6  0  0  0
 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
 22 72  1  0  0  0  0
 23 73  1  0  0  0  0
 23 74  1  0  0  0  0
 24 75  1  6  0  0  0
 25 76  1  6  0  0  0
 26 77  1  0  0  0  0
 27 78  1  1  0  0  0
 28 79  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 31 82  1  0  0  0  0
 34 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
 41 93  1  0  0  0  0
 43 94  1  0  0  0  0
 43 95  1  0  0  0  0
 43 96  1  0  0  0  0
 44 97  1  0  0  0  0
 44 98  1  0  0  0  0
 44 99  1  0  0  0  0
 47100  1  0  0  0  0
 47101  1  0  0  0  0
 47102  1  0  0  0  0
 48103  1  0  0  0  0
 48104  1  0  0  0  0
 48105  1  0  0  0  0
 49106  1  1  0  0  0
 50107  1  6  0  0  0
 51108  1  0  0  0  0
M  END

     RDKit          3D

108116  0  0  0  0  0  0  0  0999 V2000
   -0.9698   -2.9892    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554   -3.1354   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -4.4726   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559   -1.8820   -1.4448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6475   -1.8755   -1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -0.7628   -1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720   -0.1761   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5552    0.9898   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    1.5892    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076    0.9818    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    1.1874    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217    0.1589    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -0.6744   -0.6733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650   -0.1494   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    0.4899    0.3487 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7314    1.6069   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1567    1.6940 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3303    1.8131    2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    0.8935    2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    0.1759    0.7478 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7845   -0.6459    0.5930 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0324   -1.7259    1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0551    0.1983    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117523D          

108116  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0004344

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[C@@]2(O[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])C5=C(N6C7=C5C([H])=C5C8=C([H])C(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]8([H])[C@]([H])(O[H])C5=C7C([H])([H])[C@]6([H])C(=C([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]34C([H])([H])[H])[C@]2(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H57NO7/c1-20(2)28-17-26-31-23(27-18-38(4,5)51-39(6,7)32(27)35(31)46)16-24-25-15-22-11-12-30-40(8,42(22,10)36(25)44(28)33(24)26)13-14-43(49)41(30,9)19-29(50-43)34(45)21(3)37(47)48/h16,18,21-22,28-30,32,34-35,45-46,49H,1,11-15,17,19H2,2-10H3,(H,47,48)/t21-,22-,28+,29-,30+,32+,34+,35+,40-,41-,42+,43-/m0/s1

> <INCHI_KEY>
NAYPRGXEKUQOLV-OIBXDPOISA-N

> <FORMULA>
C43H57NO7

> <MOLECULAR_WEIGHT>
699.929

> <EXACT_MASS>
699.413503179

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
82.45759191680196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-3-[(3S,4S,7S,9S,11S,12R,15S,26R,27S,31R)-7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-31-(prop-1-en-2-yl)-8,24-dioxa-1-azanonacyclo[16.13.1.0^{2,17}.0^{3,15}.0^{4,12}.0^{7,11}.0^{20,28}.0^{21,26}.0^{29,32}]dotriaconta-2(17),18(32),19,21,28-pentaen-9-yl]-3-hydroxy-2-methylpropanoic acid

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
6.1782112296666645

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.657472666789022

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3282421041514505

> <JCHEM_PKA_STRONGEST_BASIC>
-3.28089184341899

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000002

> <JCHEM_REFRACTIVITY>
196.37269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-3-[(3S,4S,7S,9S,11S,12R,15S,26R,27S,31R)-7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-31-(prop-1-en-2-yl)-8,24-dioxa-1-azanonacyclo[16.13.1.0^{2,17}.0^{3,15}.0^{4,12}.0^{7,11}.0^{20,28}.0^{21,26}.0^{29,32}]dotriaconta-2(17),18(32),19,21,28-pentaen-9-yl]-3-hydroxy-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108116  0  0  0  0  0  0  0  0999 V2000
   -0.9698   -2.9892    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554   -3.1354   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -4.4726   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559   -1.8820   -1.4448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6475   -1.8755   -1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -0.7628   -1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720   -0.1761   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5552    0.9898   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    1.5892    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076    0.9818    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    1.1874    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217    0.1589    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -0.6744   -0.6733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650   -0.1494   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    0.4899    0.3487 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7314    1.6069   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1567    1.6940 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3303    1.8131    2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    0.8935    2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    0.1759    0.7478 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7845   -0.6459    0.5930 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0324   -1.7259    1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0551    0.1983    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455   -0.3808   -0.6629 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2024   -0.5752   -0.5917 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5846   -1.4770    0.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0522    0.6301   -0.4314 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7978    1.4196    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    1.5298   -1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6782    2.7259   -1.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4151    1.1091   -2.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906   -1.6207   -0.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7886   -1.1526   -0.8474 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5987   -0.0435   -1.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966   -2.1021   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756   -1.3760   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671   -0.5854    0.4379 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9619   -1.5313    1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    2.1285    1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9591    1.4060   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5510    2.5643    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0658    2.5912   -0.0132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4266    3.9352   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6592    2.5173    1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5178    1.6200   -0.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0821    0.3493   -0.6931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4231   -0.4283   -1.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9315   -0.3702    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6838    0.1083   -0.3500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8125   -0.5383   -1.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9697   -1.9276   -1.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261   -3.8581    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665   -2.0203    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123   -5.2735   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -4.6851   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357   -4.6238   -1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235   -1.8944   -2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647   -2.7971   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -1.7417   -2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926    2.4681    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    2.4118   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    1.2524   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771    2.0661   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962    0.5239    2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    2.8468    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064    1.9414    3.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098    1.5892    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    0.2652    2.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    0.9675   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1096   -2.0564    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4583   -2.6515    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376   -1.3077    2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811    1.2439    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5739    0.1110    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    0.2968   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030   -1.1262   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3743   -2.4073    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1260    0.2836   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8706    2.0160    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6152    2.1861    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6327   -0.2713   -2.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -2.4549   -2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526   -3.0279   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   -2.1998   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418   -0.8187   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -1.3572    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723   -2.5958    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939   -1.4277    2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839    2.9377    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414    2.4719    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0149    3.4644    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0635    3.8054   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5496    4.5258   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9740    4.5595    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6364    1.9737    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9407    2.0988    2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9130    3.5407    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1930   -1.4784   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5523   -0.3823   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9742    0.0097   -2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9944   -0.1832    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5356   -0.1844    1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7635   -1.4622    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5458   -0.4815    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0158   -0.2103   -2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947   -2.3929   -2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 24 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  1
 17 39  1  0
  8 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  6
 42 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  1  6
 46 48  1  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
 13  4  1  0
 37 15  1  0
 49 40  1  0
 14  6  1  0
 37 20  1  0
 50  7  1  0
 14 10  2  0
 33 21  1  0
 39 11  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  6
  5 58  1  0
  5 59  1  0
  9 60  1  0
 16 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  1
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  6
 22 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  6
 25 76  1  6
 26 77  1  0
 27 78  1  1
 28 79  1  0
 28 80  1  0
 28 81  1  0
 31 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
 36 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 39 92  1  0
 41 93  1  0
 43 94  1  0
 43 95  1  0
 43 96  1  0
 44 97  1  0
 44 98  1  0
 44 99  1  0
 47100  1  0
 47101  1  0
 47102  1  0
 48103  1  0
 48104  1  0
 48105  1  0
 49106  1  1
 50107  1  6
 51108  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.970  -2.989   0.682  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.055  -3.135  -0.622  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.099  -4.473  -1.249  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.156  -1.882  -1.445  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.648  -1.876  -1.856  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.219  -0.763  -1.112  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.472  -0.176  -0.934  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.555   0.990  -0.168  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.444   1.589   0.425  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.208   0.982   0.232  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.888   1.187   0.572  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.122   0.159   0.006  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.977  -0.674  -0.673  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.165  -0.149  -0.515  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.255   0.490   0.349  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.731   1.607  -0.596  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.105   1.157   1.694  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.330   1.813   2.194  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.515   0.894   2.043  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.575   0.176   0.748  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.785  -0.646   0.593  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.032  -1.726   1.579  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.055   0.198   0.532  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.745  -0.381  -0.663  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.202  -0.575  -0.592  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.585  -1.477   0.433  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.052   0.630  -0.431  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.798   1.420   0.828  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.039   1.530  -1.605  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.678   2.726  -1.474  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.415   1.109  -2.870  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.091  -1.621  -0.914  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.789  -1.153  -0.847  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.599  -0.044  -1.666  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.697  -2.102  -1.016  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.376  -1.376  -0.807  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.267  -0.585   0.438  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.962  -1.531   1.580  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.026   2.128   1.352  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.959   1.406  -0.139  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.551   2.564   0.023  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.066   2.591  -0.013  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.427   3.935  -0.618  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.659   2.517   1.355  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.518   1.620  -0.897  0.00  0.00           O+0
HETATM   46  C   UNK     0      -8.082   0.349  -0.693  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.423  -0.428  -1.978  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.931  -0.370   0.381  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.684   0.108  -0.350  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.813  -0.538  -1.406  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.970  -1.928  -1.268  0.00  0.00           O+0
HETATM   52  H   UNK     0      -0.926  -3.858   1.328  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.967  -2.020   1.145  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.112  -5.274  -0.485  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.195  -4.685  -1.888  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.036  -4.624  -1.848  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.524  -1.894  -2.331  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.165  -2.797  -1.624  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.699  -1.742  -2.960  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.493   2.468   1.004  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.253   2.412  -0.111  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.257   1.252  -1.472  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.777   2.066  -1.006  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.696   0.524   2.487  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.517   2.847   1.845  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.206   1.941   3.313  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.410   1.589   2.042  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.690   0.265   2.942  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.629   0.968  -0.051  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.110  -2.056   1.417  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.458  -2.652   1.463  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.038  -1.308   2.587  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.681   1.244   0.334  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.574   0.111   1.482  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.537   0.297  -1.534  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.503  -1.126  -1.533  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.374  -2.407   0.169  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.126   0.284  -0.344  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.871   2.016   0.818  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.831   0.790   1.736  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.615   2.186   0.990  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.827   1.447  -3.649  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.633  -0.271  -2.626  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.668  -2.455  -2.088  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.753  -3.028  -0.415  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.621  -2.200  -0.743  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.142  -0.819  -1.735  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.980  -1.357   2.056  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.972  -2.596   1.265  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.694  -1.428   2.411  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.284   2.938   0.700  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.541   2.472   2.276  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.015   3.464   0.175  0.00  0.00           H+0
HETATM   94  H   UNK     0      -9.063   3.805  -1.536  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.550   4.526  -0.934  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.974   4.559   0.119  0.00  0.00           H+0
HETATM   97  H   UNK     0      -9.636   1.974   1.373  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.941   2.099   2.088  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.913   3.541   1.763  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.193  -1.478  -1.776  0.00  0.00           H+0
HETATM  101  H   UNK     0      -9.552  -0.382  -2.017  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.974   0.010  -2.866  0.00  0.00           H+0
HETATM  103  H   UNK     0      -9.994  -0.183   0.238  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.536  -0.184   1.385  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.764  -1.462   0.180  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.546  -0.482   0.585  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.016  -0.210  -2.427  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.995  -2.393  -2.134  0.00  0.00           H+0
CONECT    1    2   52   53                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   54   55   56                                             
CONECT    4    2    5   13   57                                             
CONECT    5    4    6   58   59                                             
CONECT    6    5    7   14                                                  
CONECT    7    6    8   50                                                  
CONECT    8    7    9   40                                                  
CONECT    9    8   10   60                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   39                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14    4                                                  
CONECT   14   13    6   10                                                  
CONECT   15   12   16   17   37                                             
CONECT   16   15   61   62   63                                             
CONECT   17   15   18   39   64                                             
CONECT   18   17   19   65   66                                             
CONECT   19   18   20   67   68                                             
CONECT   20   19   21   37   69                                             
CONECT   21   20   22   23   33                                             
CONECT   22   21   70   71   72                                             
CONECT   23   21   24   73   74                                             
CONECT   24   23   25   32   75                                             
CONECT   25   24   26   27   76                                             
CONECT   26   25   77                                                       
CONECT   27   25   28   29   78                                             
CONECT   28   27   79   80   81                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   82                                                       
CONECT   32   24   33                                                       
CONECT   33   32   34   35   21                                             
CONECT   34   33   83                                                       
CONECT   35   33   36   84   85                                             
CONECT   36   35   37   86   87                                             
CONECT   37   36   38   15   20                                             
CONECT   38   37   88   89   90                                             
CONECT   39   17   11   91   92                                             
CONECT   40    8   41   49                                                  
CONECT   41   40   42   93                                                  
CONECT   42   41   43   44   45                                             
CONECT   43   42   94   95   96                                             
CONECT   44   42   97   98   99                                             
CONECT   45   42   46                                                       
CONECT   46   45   47   48   49                                             
CONECT   47   46  100  101  102                                             
CONECT   48   46  103  104  105                                             
CONECT   49   46   50   40  106                                             
CONECT   50   49   51    7  107                                             
CONECT   51   50  108                                                       
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    5                                                            
CONECT   60    9                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   31                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   41                                                            
CONECT   94   43                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   44                                                            
CONECT   99   44                                                            
CONECT  100   47                                                            
CONECT  101   47                                                            
CONECT  102   47                                                            
CONECT  103   48                                                            
CONECT  104   48                                                            
CONECT  105   48                                                            
CONECT  106   49                                                            
CONECT  107   50                                                            
CONECT  108   51                                                            
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
   -0.9698   -2.9892    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554   -3.1354   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -4.4726   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559   -1.8820   -1.4448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6475   -1.8755   -1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -0.7628   -1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720   -0.1761   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5552    0.9898   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    1.5892    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076    0.9818    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    1.1874    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1045    1.1567    1.6940 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3303    1.8131    2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    0.8935    2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0324   -1.7259    1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0551    0.1983    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455   -0.3808   -0.6629 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2024   -0.5752   -0.5917 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5846   -1.4770    0.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0522    0.6301   -0.4314 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7978    1.4196    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    1.5298   -1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6782    2.7259   -1.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4151    1.1091   -2.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906   -1.6207   -0.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7886   -1.1526   -0.8474 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5987   -0.0435   -1.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966   -2.1021   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756   -1.3760   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671   -0.5854    0.4379 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9619   -1.5313    1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    2.1285    1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9591    1.4060   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0658    2.5912   -0.0132 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.6592    2.5173    1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9315   -0.3702    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6327   -0.2713   -2.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6215   -2.1998   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6939   -1.4277    2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839    2.9377    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9947   -2.3929   -2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-[(3S,4S,7S,9S,11S,12R,15S,26R,27S,31R)-7,27-Dihydroxy-3,4,11,23,23,25,25-heptamethyl-31-(prop-1-en-2-yl)-8,24-dioxa-1-azanonacyclo[16.13.1.0,.0,.0,.0,.0,.0,.0,]dotriaconta-2(17),18(32),19,21,28-pentaen-9-yl]-3-hydroxy-2-methylpropanoate	Generator
Nodulispate b2	Generator
Nodulispic acid b2	Generator

Chemical Formula

C₄₃H₅₇NO₇

Average Mass

699.9290 Da

Monoisotopic Mass

699.41350 Da

IUPAC Name

(2S,3R)-3-[(3S,4S,7S,9S,11S,12R,15S,26R,27S,31R)-7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-31-(prop-1-en-2-yl)-8,24-dioxa-1-azanonacyclo[16.13.1.0^{2,17}.0^{3,15}.0^{4,12}.0^{7,11}.0^{20,28}.0^{21,26}.0^{29,32}]dotriaconta-2(17),18(32),19,21,28-pentaen-9-yl]-3-hydroxy-2-methylpropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C(O)[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4CC5=C(N6[C@H](CC7=C8[C@@H](O)[C@H]9C(=CC(C)(C)OC9(C)C)C8=CC5=C67)C(C)=C)[C@]4(C)[C@@]3(C)CC[C@]2(O)O1)C(O)=O

InChI Identifier

InChI=1S/C43H57NO7/c1-20(2)28-17-26-31-23(27-18-38(4,5)51-39(6,7)32(27)35(31)46)16-24-25-15-22-11-12-30-40(8,42(22,10)36(25)44(28)33(24)26)13-14-43(49)41(30,9)19-29(50-43)34(45)21(3)37(47)48/h16,18,21-22,28-30,32,34-35,45-46,49H,1,11-15,17,19H2,2-10H3,(H,47,48)/t21?,22-,28+,29-,30+,32+,34?,35+,40-,41-,42+,43-/m0/s1

InChI Key

NAYPRGXEKUQOLV-OIBXDPOISA-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
Nodulisporium sp.	NPAtlas	12270179
Nodulisporium sp.MF5954	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
3-alkylindole
Indane
Indole
Indole or derivatives
Pyrrolizine
Beta-hydroxy acid
Hydroxy acid
Benzenoid
Pyran
Cyclic alcohol
Heteroaromatic compound
Tetrahydrofuran
Pyrrole
Hemiacetal
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.38	ALOGPS
logP	6.18	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.33	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	196.37 m³·mol⁻¹	ChemAxon
Polarizability	82.46 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	No	ChemAxon

External Links

NPAtlas ID

NPA002556

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25063570

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44331414

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nodulisporic acid B2 (NP0004344)

MOL for NP0004344 (Nodulisporic acid B2)

3D MOL for NP0004344 (Nodulisporic acid B2)

3D SDF for NP0004344 (Nodulisporic acid B2)

3D-SDF for NP0004344 (Nodulisporic acid B2)

PDB for NP0004344 (Nodulisporic acid B2)

3D PDB for NP0004344 (Nodulisporic acid B2)

SMILES for NP0004344 (Nodulisporic acid B2)

INCHI for NP0004344 (Nodulisporic acid B2)

Structure for NP0004344 (Nodulisporic acid B2)

3D Structure for NP0004344 (Nodulisporic acid B2)