NP-MRD: Showing NP-Card for Fasciculol G (NP0011744)

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Record Information

Version

2.0

Created at

2021-01-05 21:20:25 UTC

Updated at

2021-07-15 17:09:48 UTC

NP-MRD ID

NP0011744

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fasciculol G

Provided By

NPAtlas

Description

Fasciculol G is found in Hypholoma fasciculare. Fasciculol G was first documented in 2013 (PMID: 23634786). Based on a literature review very few articles have been published on 5-{[(2S,4R,5R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-N-(2-methoxy-2-oxoethyl)-3-methyl-5-oxopentanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121563D          

115118  0  0  0  0            999 V2000
   14.0618   -1.1005   -4.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5119   -0.1334   -3.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2836   -0.3684   -2.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6490   -1.4157   -2.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6848    0.6208   -1.7903 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3608    0.2134   -1.4049 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6126    0.9689   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1726    1.9182    0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2708    0.4984   -0.0873 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8387    0.8885    1.3103 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7962    2.3639    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8522    0.3592    2.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5821    0.1930    1.6971 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3861    0.4912    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4423    1.4233    0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754   -0.1046    1.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754    0.1271    0.3941 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4579   -0.9518   -0.5276 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1610   -0.8903   -1.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -0.5663   -0.8618 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1999   -1.0500    0.3596 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1154   -2.5591    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -0.5379    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -0.1540    1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196    0.0873    2.7635 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1987   -0.7408    2.8428 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0085   -0.7768    1.5962 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8758    0.4549    1.4416 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6481    0.6229    2.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848    1.7294    1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1901    0.1034    1.5513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3571    1.5804    1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412   -0.3070    2.8568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2770   -0.4957    2.4513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3068   -0.3498    0.9002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5215   -0.9612    0.4417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7946   -2.4170    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1005   -0.5512   -0.8888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4313    0.9346   -0.9186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0190    1.4068   -2.1940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1404    1.1549   -3.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4127    0.9315   -2.5027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8012    1.6223   -3.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4367    1.3617   -1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5176   -0.4279   -2.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337   -0.7827    0.5815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6451   -2.2156    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3898   -0.5490   -0.7627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9723    0.5448   -1.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -0.4587   -0.9112 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3163   -1.3566   -4.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0183   -0.7001   -4.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2975   -1.9871   -3.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6387    1.5867   -2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3431    0.7755   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9334   -0.6248   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2643   -0.6285   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5356    0.8474   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2664    2.8987    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7187    2.6768    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3293    2.5898    2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332    0.1218    3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289    0.3932    2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8013   -0.8987    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643    1.0116   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -1.9445   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614   -0.1284   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -1.1709   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768    0.4766   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477   -2.9435    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -2.8506   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -3.0412    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -0.2221    3.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389    1.1740    2.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894   -0.4673    3.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653   -1.8085    3.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -1.6208    1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436    1.2042    3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    1.2589    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -0.3653    3.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008    2.3159    2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120    1.7269    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892    2.3858    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    2.0416    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1336    1.8653    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972    2.0510    1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018   -1.2275    3.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780    0.5136    3.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8701    0.3227    2.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7026   -1.4481    2.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688    0.7400    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3176   -0.4905    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1389   -3.0185   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8458   -2.7433    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8333   -2.6431    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4864   -0.7490   -1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0935   -1.0581   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5161    1.5685   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0682    1.1271   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1004    2.5255   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8974    1.9880   -3.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2176    2.6229   -3.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8830    1.7510   -4.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5997    1.0713   -4.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2551    2.3723   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5507    0.5628   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4568    1.4297   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3322   -0.8417   -2.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4581   -2.6474    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584   -2.2413    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814   -2.8537    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199   -1.4387   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    0.6401   -2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    0.5438   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558   -1.1966   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  6  0  0  0
 35 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 28 17  1  0  0  0  0
 46 31  1  0  0  0  0
 27 21  1  0  0  0  0
 50 23  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  5 54  1  0  0  0  0
  5 55  1  0  0  0  0
  6 56  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
 11 59  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 12 62  1  0  0  0  0
 13 63  1  0  0  0  0
 13 64  1  0  0  0  0
 17 65  1  6  0  0  0
 18 66  1  1  0  0  0
 19 67  1  0  0  0  0
 20 68  1  0  0  0  0
 20 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
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 27 77  1  1  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
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 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 33 87  1  0  0  0  0
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 35 91  1  1  0  0  0
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 37 93  1  0  0  0  0
 37 94  1  0  0  0  0
 37 95  1  0  0  0  0
 38 96  1  0  0  0  0
 38 97  1  0  0  0  0
 39 98  1  0  0  0  0
 39 99  1  0  0  0  0
 40100  1  1  0  0  0
 41101  1  0  0  0  0
 43102  1  0  0  0  0
 43103  1  0  0  0  0
 43104  1  0  0  0  0
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 47110  1  0  0  0  0
 47111  1  0  0  0  0
 48112  1  6  0  0  0
 49113  1  0  0  0  0
 50114  1  0  0  0  0
 50115  1  0  0  0  0
M  END

     RDKit          3D

115118  0  0  0  0  0  0  0  0999 V2000
   14.0618   -1.1005   -4.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5119   -0.1334   -3.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2836   -0.3684   -2.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6490   -1.4157   -2.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6848    0.6208   -1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3608    0.2134   -1.4049 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6126    0.9689   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1726    1.9182    0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2708    0.4984   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8387    0.8885    1.3103 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7962    2.3639    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8522    0.3592    2.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5821    0.1930    1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861    0.4912    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4423    1.4233    0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754   -0.1046    1.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754    0.1271    0.3941 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4579   -0.9518   -0.5276 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1610   -0.8903   -1.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -0.5663   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -1.0500    0.3596 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1154   -2.5591    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -0.5379    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121563D          

115118  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0011744

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H65NO10/c1-22(11-14-28(42)35(4,5)47)23-15-16-38(8)24-12-13-27-34(2,3)33(26(41)18-37(27,7)25(24)17-29(43)39(23,38)9)50-31(45)20-36(6,48)19-30(44)40-21-32(46)49-10/h22-23,26-29,33,41-43,47-48H,11-21H2,1-10H3,(H,40,44)/t22-,23-,26-,27-,28-,29+,33+,36+,37-,38+,39+/m1/s1

> <INCHI_KEY>
GVPJLBFYVFKWHU-AZRAYVRDSA-N

> <FORMULA>
C39H65NO10

> <MOLECULAR_WEIGHT>
707.946

> <EXACT_MASS>
707.460847297

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
81.05481647928062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5R,7S,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl (3S)-3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoyl]-3-methylbutanoate

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
2.2173597363333326

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.651995086117086

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.418405872181296

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2919269495203668

> <JCHEM_POLAR_SURFACE_AREA>
182.84999999999997

> <JCHEM_REFRACTIVITY>
187.9874

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5R,7S,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl (3S)-3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoyl]-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

115118  0  0  0  0  0  0  0  0999 V2000
   14.0618   -1.1005   -4.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5119   -0.1334   -3.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2836   -0.3684   -2.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6490   -1.4157   -2.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6848    0.6208   -1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3608    0.2134   -1.4049 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6126    0.9689   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1726    1.9182    0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2708    0.4984   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8387    0.8885    1.3103 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7962    2.3639    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8522    0.3592    2.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5821    0.1930    1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861    0.4912    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4423    1.4233    0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754   -0.1046    1.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754    0.1271    0.3941 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4579   -0.9518   -0.5276 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1610   -0.8903   -1.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -0.5663   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -1.0500    0.3596 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1154   -2.5591    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -0.5379    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -0.1540    1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196    0.0873    2.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987   -0.7408    2.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -0.7768    1.5962 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8758    0.4549    1.4416 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6481    0.6229    2.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848    1.7294    1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1901    0.1034    1.5513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3571    1.5804    1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412   -0.3070    2.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2770   -0.4957    2.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3068   -0.3498    0.9002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5215   -0.9612    0.4417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7946   -2.4170    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1005   -0.5512   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4313    0.9346   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0190    1.4068   -2.1940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1404    1.1549   -3.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4127    0.9315   -2.5027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8012    1.6223   -3.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4367    1.3617   -1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5176   -0.4279   -2.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337   -0.7827    0.5815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6451   -2.2156    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3898   -0.5490   -0.7627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9723    0.5448   -1.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -0.4587   -0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3163   -1.3566   -4.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0183   -0.7001   -4.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2975   -1.9871   -3.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6387    1.5867   -2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3431    0.7755   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9334   -0.6248   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2643   -0.6285   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5356    0.8474   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2664    2.8987    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7187    2.6768    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3293    2.5898    2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332    0.1218    3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289    0.3932    2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8013   -0.8987    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643    1.0116   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -1.9445   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614   -0.1284   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -1.1709   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768    0.4766   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477   -2.9435    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -2.8506   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -3.0412    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -0.2221    3.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389    1.1740    2.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894   -0.4673    3.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653   -1.8085    3.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -1.6208    1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436    1.2042    3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    1.2589    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -0.3653    3.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008    2.3159    2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120    1.7269    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892    2.3858    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    2.0416    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1336    1.8653    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972    2.0510    1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018   -1.2275    3.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780    0.5136    3.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8701    0.3227    2.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7026   -1.4481    2.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688    0.7400    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3176   -0.4905    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1389   -3.0185   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8458   -2.7433    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8333   -2.6431    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4864   -0.7490   -1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0935   -1.0581   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5161    1.5685   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0682    1.1271   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1004    2.5255   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8974    1.9880   -3.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2176    2.6229   -3.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8830    1.7510   -4.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5997    1.0713   -4.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2551    2.3723   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5507    0.5628   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4568    1.4297   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3322   -0.8417   -2.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4581   -2.6474    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584   -2.2413    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814   -2.8537    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199   -1.4387   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    0.6401   -2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    0.5438   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558   -1.1966   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  1
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 24 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  1  6
 35 46  1  0
 46 47  1  1
 46 48  1  0
 48 49  1  0
 48 50  1  0
 28 17  1  0
 46 31  1  0
 27 21  1  0
 50 23  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  9 57  1  0
  9 58  1  0
 11 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 17 65  1  6
 18 66  1  1
 19 67  1  0
 20 68  1  0
 20 69  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  1
 29 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 30 83  1  0
 32 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  1
 36 92  1  1
 37 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  0
 38 97  1  0
 39 98  1  0
 39 99  1  0
 40100  1  1
 41101  1  0
 43102  1  0
 43103  1  0
 43104  1  0
 44105  1  0
 44106  1  0
 44107  1  0
 45108  1  0
 47109  1  0
 47110  1  0
 47111  1  0
 48112  1  6
 49113  1  0
 50114  1  0
 50115  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      14.062  -1.101  -4.222  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.512  -0.133  -3.322  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.284  -0.368  -2.735  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.649  -1.416  -2.984  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.685   0.621  -1.790  0.00  0.00           C+0
HETATM    6  N   UNK     0      10.361   0.213  -1.405  0.00  0.00           N+0
HETATM    7  C   UNK     0       9.613   0.969  -0.400  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.173   1.918   0.092  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.271   0.498  -0.087  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.839   0.889   1.310  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.796   2.364   1.549  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.852   0.359   2.155  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.582   0.193   1.697  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.386   0.491   0.933  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.442   1.423   0.061  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.175  -0.105   1.026  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.975   0.127   0.394  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.458  -0.952  -0.528  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.161  -0.890  -1.718  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.002  -0.566  -0.862  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.200  -1.050   0.360  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.115  -2.559   0.154  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.171  -0.538   0.404  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.744  -0.154   1.509  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.020   0.087   2.764  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.199  -0.741   2.843  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.008  -0.777   1.596  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.876   0.455   1.442  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.648   0.623   2.768  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.185   1.729   1.200  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.190   0.103   1.551  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.357   1.580   1.330  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.841  -0.307   2.857  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.277  -0.496   2.451  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.307  -0.350   0.900  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.521  -0.961   0.442  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.795  -2.417   0.665  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.101  -0.551  -0.889  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.431   0.935  -0.919  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.019   1.407  -2.194  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.140   1.155  -3.221  0.00  0.00           O+0
HETATM   42  C   UNK     0      -9.413   0.932  -2.503  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.801   1.622  -3.822  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.437   1.362  -1.497  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.518  -0.428  -2.755  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.934  -0.783   0.582  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.645  -2.216   0.998  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.390  -0.549  -0.763  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.972   0.545  -1.400  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.907  -0.459  -0.911  0.00  0.00           C+0
HETATM   51  H   UNK     0      13.316  -1.357  -4.994  0.00  0.00           H+0
HETATM   52  H   UNK     0      15.018  -0.700  -4.632  0.00  0.00           H+0
HETATM   53  H   UNK     0      14.297  -1.987  -3.559  0.00  0.00           H+0
HETATM   54  H   UNK     0      11.639   1.587  -2.376  0.00  0.00           H+0
HETATM   55  H   UNK     0      12.343   0.776  -0.942  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.933  -0.625  -1.826  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.264  -0.629  -0.183  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.536   0.847  -0.855  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.266   2.899   0.723  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.719   2.677   1.602  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.329   2.590   2.489  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.433   0.122   3.016  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.329   0.393   2.777  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.801  -0.899   1.675  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.064   1.012  -0.243  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.391  -1.944  -0.106  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.861  -0.128  -2.301  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.657  -1.171  -1.737  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.877   0.477  -1.095  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.848  -2.943   0.499  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.323  -2.851  -0.905  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.897  -3.041   0.767  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.694  -0.222   3.614  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.839   1.174   2.950  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.789  -0.467   3.728  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.165  -1.809   3.050  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.716  -1.621   1.724  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.044   1.204   3.505  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.524   1.259   2.539  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.916  -0.365   3.196  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.101   2.316   2.169  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.212   1.727   0.718  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.889   2.386   0.598  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.244   2.042   1.771  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.134   1.865   0.284  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.497   2.051   1.914  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.402  -1.228   3.297  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.678   0.514   3.575  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.870   0.323   2.921  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.703  -1.448   2.768  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.369   0.740   0.723  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.318  -0.491   1.171  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.139  -3.018  -0.007  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.846  -2.743   1.697  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.833  -2.643   0.262  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.486  -0.749  -1.762  0.00  0.00           H+0
HETATM   97  H   UNK     0      -8.094  -1.058  -1.061  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.516   1.569  -0.745  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.068   1.127  -0.015  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.100   2.526  -2.106  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.897   1.988  -3.679  0.00  0.00           H+0
HETATM  102  H   UNK     0     -10.218   2.623  -3.577  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.883   1.751  -4.425  0.00  0.00           H+0
HETATM  104  H   UNK     0     -10.600   1.071  -4.323  0.00  0.00           H+0
HETATM  105  H   UNK     0     -10.255   2.372  -1.093  0.00  0.00           H+0
HETATM  106  H   UNK     0     -10.551   0.563  -0.745  0.00  0.00           H+0
HETATM  107  H   UNK     0     -11.457   1.430  -1.976  0.00  0.00           H+0
HETATM  108  H   UNK     0     -10.332  -0.842  -2.366  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.458  -2.647   1.644  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.758  -2.241   1.664  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.381  -2.854   0.135  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.720  -1.439  -1.397  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.546   0.640  -2.272  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.609   0.544  -1.314  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.556  -1.197  -1.653  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   54   55                                             
CONECT    6    5    7   56                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   57   58                                             
CONECT   10    9   11   12   13                                             
CONECT   11   10   59   60   61                                             
CONECT   12   10   62                                                       
CONECT   13   10   14   63   64                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   28   65                                             
CONECT   18   17   19   20   66                                             
CONECT   19   18   67                                                       
CONECT   20   18   21   68   69                                             
CONECT   21   20   22   23   27                                             
CONECT   22   21   70   71   72                                             
CONECT   23   21   24   50                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   73   74                                             
CONECT   26   25   27   75   76                                             
CONECT   27   26   28   21   77                                             
CONECT   28   27   29   30   17                                             
CONECT   29   28   78   79   80                                             
CONECT   30   28   81   82   83                                             
CONECT   31   24   32   33   46                                             
CONECT   32   31   84   85   86                                             
CONECT   33   31   34   87   88                                             
CONECT   34   33   35   89   90                                             
CONECT   35   34   36   46   91                                             
CONECT   36   35   37   38   92                                             
CONECT   37   36   93   94   95                                             
CONECT   38   36   39   96   97                                             
CONECT   39   38   40   98   99                                             
CONECT   40   39   41   42  100                                             
CONECT   41   40  101                                                       
CONECT   42   40   43   44   45                                             
CONECT   43   42  102  103  104                                             
CONECT   44   42  105  106  107                                             
CONECT   45   42  108                                                       
CONECT   46   35   47   48   31                                             
CONECT   47   46  109  110  111                                             
CONECT   48   46   49   50  112                                             
CONECT   49   48  113                                                       
CONECT   50   48   23  114  115                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   37                                                            
CONECT   95   37                                                            
CONECT   96   38                                                            
CONECT   97   38                                                            
CONECT   98   39                                                            
CONECT   99   39                                                            
CONECT  100   40                                                            
CONECT  101   41                                                            
CONECT  102   43                                                            
CONECT  103   43                                                            
CONECT  104   43                                                            
CONECT  105   44                                                            
CONECT  106   44                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   47                                                            
CONECT  110   47                                                            
CONECT  111   47                                                            
CONECT  112   48                                                            
CONECT  113   49                                                            
CONECT  114   50                                                            
CONECT  115   50                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  236    0
END

RDKit          3D

115118  0  0  0  0  0  0  0  0999 V2000
   14.0618   -1.1005   -4.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5119   -0.1334   -3.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2836   -0.3684   -2.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6490   -1.4157   -2.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6848    0.6208   -1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3608    0.2134   -1.4049 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6126    0.9689   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1726    1.9182    0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2708    0.4984   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8387    0.8885    1.3103 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7962    2.3639    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8522    0.3592    2.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5821    0.1930    1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861    0.4912    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4423    1.4233    0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
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 47110  1  0
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 48112  1  6
 49113  1  0
 50114  1  0
 50115  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
5-{[(2S,4R,5R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-N-(2-methoxy-2-oxoethyl)-3-methyl-5-oxopentanimidate	Generator

Chemical Formula

C₃₉H₆₅NO₁₀

Average Mass

707.9460 Da

Monoisotopic Mass

707.46085 Da

IUPAC Name

(2S,4R,5R,7S,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl (3S)-3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoyl]-3-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)CNC(=O)CC(C)(O)CC(=O)O[C@H]1[C@H](O)C[C@@]2(C)C(CCC3=C2C[C@H](O)[C@]2(C)[C@H](CC[C@@]32C)[C@H](C)CC[C@@H](O)C(C)(C)O)C1(C)C

InChI Identifier

InChI=1S/C39H65NO10/c1-22(11-14-28(42)35(4,5)47)23-15-16-38(8)24-12-13-27-34(2,3)33(26(41)18-37(27,7)25(24)17-29(43)39(23,38)9)50-31(45)20-36(6,48)19-30(44)40-21-32(46)49-10/h22-23,26-29,33,41-43,47-48H,11-21H2,1-10H3,(H,40,44)/t22-,23-,26-,27?,28-,29+,33+,36?,37-,38+,39+/m1/s1

InChI Key

GVPJLBFYVFKWHU-AZRAYVRDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Hypholoma fasciculare	NPAtlas	23634786

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	3.79	ALOGPS
logP	2.22	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	12.42	ChemAxon
pKa (Strongest Basic)	-0.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	182.85 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	187.99 m³·mol⁻¹	ChemAxon
Polarizability	81.05 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA002385

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439606

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583758

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim KH, Moon E, Choi SU, Kim SY, Lee KR: Lanostane triterpenoids from the mushroom Naematoloma fasciculare. J Nat Prod. 2013 May 24;76(5):845-51. doi: 10.1021/np300801x. Epub 2013 May 1. [PubMed:23634786 ]

Showing NP-Card for Fasciculol G (NP0011744)

MOL for NP0011744 (Fasciculol G)

3D MOL for NP0011744 (Fasciculol G)

3D SDF for NP0011744 (Fasciculol G)

3D-SDF for NP0011744 (Fasciculol G)

PDB for NP0011744 (Fasciculol G)

3D PDB for NP0011744 (Fasciculol G)

SMILES for NP0011744 (Fasciculol G)

INCHI for NP0011744 (Fasciculol G)

Structure for NP0011744 (Fasciculol G)

3D Structure for NP0011744 (Fasciculol G)