NP-MRD: Showing NP-Card for Lolicine B (NP0001700)

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Record Information

Version

2.0

Created at

2020-09-28 21:41:46 UTC

Updated at

2021-07-15 16:45:05 UTC

NP-MRD ID

NP0001700

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lolicine B

Provided By

NPAtlas

Description

Lolicine B is found in Neotyphodium. Lolicine B was first documented in 1998 (PMID: 10554283). Based on a literature review very few articles have been published on (2S,3S,6S,8S,10R,11S,12R,15S,21R,25R)-10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]Hentriaconta-1(17),18(30),19(27),28-tetraene-11-carbaldehyde.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117053D          

 96103  0  0  0  0            999 V2000
    8.8402    0.4985   -1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -0.4921   -0.7444 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1735   -0.6371    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1082   -1.7429   -1.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093   -0.0736   -0.2309 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5121   -0.9537    0.9085 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1504   -0.5794    1.4829 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2489    0.6369    2.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183   -0.4774    0.2642 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2785   -1.7934   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -2.8498    0.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    0.6115   -0.6062 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8610    1.2195   -1.5510 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5315    0.5977   -1.6924 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9202   -0.0344   -0.4962 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4877   -1.4443   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671   -0.0115    0.6671 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3783   -0.6907    1.9028 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0443   -0.0672    2.3477 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1713   -0.1276    1.1677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2169    0.4388    1.3015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6178    0.4360   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    0.5595   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    0.5502   -2.2263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684    0.4253   -2.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716    0.3727   -3.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3268    0.2426   -3.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959    0.1645   -1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775    0.2184   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884    0.3509   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795    0.1391    0.5558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9739   -0.3293    0.5705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8233    0.4658   -0.4407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3339    0.0317   -1.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0290   -0.4355   -2.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1622    0.0055   -0.0124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5315   -1.3810   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1924    1.0157   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1213    0.0321    1.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7887   -0.0653    1.7854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5859   -1.1255    2.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4364    1.2827    2.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587    0.6604   -0.0285 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8965    2.1094    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400    0.0298   -1.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468    0.2154   -2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5108    1.5025   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9479    0.3859   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0555   -1.6144    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922    0.1472    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2356   -0.5264    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0082   -2.1606   -1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0238    0.9658    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2524   -0.8103    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5661   -1.9954    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953   -1.3879    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1705    0.9921    2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605   -1.8460   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274    1.3786    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562    1.2242   -2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600    2.3254   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    1.4188   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -0.0980   -2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -1.4464   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -2.1603   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954   -1.8001   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715    1.0791    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908   -0.4417    2.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -1.7809    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -0.7604    3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    0.9044    2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -1.1837    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    1.4679    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -0.2866    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    0.6272   -3.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    0.4280   -4.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9925    0.1976   -4.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528   -0.6840    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691    1.0299    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0940   -1.3963    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7306    1.5485   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5178   -1.3396   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7128   -2.0432    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7752   -1.9034   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4353    0.7771   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0629    0.9163    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7587    2.0137   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -0.9995    3.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3376   -0.9721    3.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6246   -2.1268    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3140    2.0704    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064    1.2160    3.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2460    1.5993    3.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    2.6517    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    2.6107   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    2.2867    1.3224 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
  2  4  1  6  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  1  0  0  0
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 23 43  1  0  0  0  0
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 12 45  1  0  0  0  0
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 17  9  1  0  0  0  0
 43 20  1  0  0  0  0
 43 15  1  0  0  0  0
 30 22  1  0  0  0  0
 40 32  1  0  0  0  0
 30 25  1  0  0  0  0
 34 28  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  1  0  0  0
  6 54  1  0  0  0  0
  6 55  1  0  0  0  0
  7 56  1  1  0  0  0
  8 57  1  0  0  0  0
 10 58  1  0  0  0  0
 12 59  1  1  0  0  0
 13 60  1  0  0  0  0
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 14 62  1  0  0  0  0
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 16 64  1  0  0  0  0
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 44 96  1  0  0  0  0
M  END

     RDKit          3D

 96103  0  0  0  0  0  0  0  0999 V2000
    8.8402    0.4985   -1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -0.4921   -0.7444 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1735   -0.6371    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1082   -1.7429   -1.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093   -0.0736   -0.2309 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5121   -0.9537    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1504   -0.5794    1.4829 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2489    0.6369    2.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183   -0.4774    0.2642 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2785   -1.7934   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -2.8498    0.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    0.6115   -0.6062 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8610    1.2195   -1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    0.5977   -1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202   -0.0344   -0.4962 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4877   -1.4443   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671   -0.0115    0.6671 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3783   -0.6907    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   -0.0672    2.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -0.1276    1.1677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2169    0.4388    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    0.4360   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    0.5595   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    0.5502   -2.2263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684    0.4253   -2.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716    0.3727   -3.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3268    0.2426   -3.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959    0.1645   -1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775    0.2184   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884    0.3509   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795    0.1391    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9739   -0.3293    0.5705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8233    0.4658   -0.4407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3339    0.0317   -1.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0290   -0.4355   -2.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1622    0.0055   -0.0124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5315   -1.3810   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1924    1.0157   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1213    0.0321    1.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7887   -0.0653    1.7854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5859   -1.1255    2.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4364    1.2827    2.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587    0.6604   -0.0285 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8965    2.1094    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400    0.0298   -1.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468    0.2154   -2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117053D          

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 13 61  1  0  0  0  0
 14 62  1  0  0  0  0
 14 63  1  0  0  0  0
 16 64  1  0  0  0  0
 16 65  1  0  0  0  0
 16 66  1  0  0  0  0
 17 67  1  1  0  0  0
 18 68  1  0  0  0  0
 18 69  1  0  0  0  0
 19 70  1  0  0  0  0
 19 71  1  0  0  0  0
 20 72  1  6  0  0  0
 21 73  1  0  0  0  0
 21 74  1  0  0  0  0
 24 75  1  0  0  0  0
 26 76  1  0  0  0  0
 27 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  6  0  0  0
 33 81  1  1  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
 41 88  1  0  0  0  0
 41 89  1  0  0  0  0
 41 90  1  0  0  0  0
 42 91  1  0  0  0  0
 42 92  1  0  0  0  0
 42 93  1  0  0  0  0
 44 94  1  0  0  0  0
 44 95  1  0  0  0  0
 44 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001700

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]([H])(O[C@@]2([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(N([H])C6=C([H])C([H])=C7C(=O)[C@]8([H])[C@@]([H])(C([H])([H])C7=C56)C(OC8(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]34C([H])([H])[H])[C@]12C([H])=O)C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H51NO6/c1-33(2,43)28-17-26(41)38(18-40)25-12-9-19-15-22-29-21-16-23-30(35(5,6)45-34(23,3)4)31(42)20(21)10-11-24(29)39-32(22)37(19,8)36(25,7)14-13-27(38)44-28/h10-11,18-19,23,25-28,30,39,41,43H,9,12-17H2,1-8H3/t19-,23+,25+,26+,27-,28-,30-,36-,37+,38+/m0/s1

> <INCHI_KEY>
PEJCOIYIVMELDV-GARPVJMRSA-N

> <FORMULA>
C38H51NO6

> <MOLECULAR_WEIGHT>
617.827

> <EXACT_MASS>
617.371638366

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
72.27989221348162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,6S,8S,10R,11S,12R,15S,21R,25R)-10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{19,27}.0^{21,25}]hentriaconta-1(17),18,27,29-tetraene-11-carbaldehyde

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
4.419788555333335

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.392331265232013

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.9080162007693

> <JCHEM_PKA_STRONGEST_BASIC>
-3.076330034996584

> <JCHEM_POLAR_SURFACE_AREA>
108.85

> <JCHEM_REFRACTIVITY>
172.91250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,6S,8S,10R,11S,12R,15S,21R,25R)-10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{19,27}.0^{21,25}]hentriaconta-1(17),18,27,29-tetraene-11-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96103  0  0  0  0  0  0  0  0999 V2000
    8.8402    0.4985   -1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -0.4921   -0.7444 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1735   -0.6371    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1082   -1.7429   -1.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093   -0.0736   -0.2309 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5121   -0.9537    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1504   -0.5794    1.4829 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2489    0.6369    2.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183   -0.4774    0.2642 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2785   -1.7934   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -2.8498    0.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    0.6115   -0.6062 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8610    1.2195   -1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    0.5977   -1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202   -0.0344   -0.4962 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4877   -1.4443   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671   -0.0115    0.6671 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3783   -0.6907    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   -0.0672    2.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -0.1276    1.1677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2169    0.4388    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    0.4360   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    0.5595   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    0.5502   -2.2263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684    0.4253   -2.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716    0.3727   -3.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3268    0.2426   -3.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959    0.1645   -1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775    0.2184   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884    0.3509   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795    0.1391    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9739   -0.3293    0.5705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8233    0.4658   -0.4407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3339    0.0317   -1.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0290   -0.4355   -2.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1622    0.0055   -0.0124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5315   -1.3810   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1924    1.0157   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1213    0.0321    1.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7887   -0.0653    1.7854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5859   -1.1255    2.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4364    1.2827    2.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587    0.6604   -0.0285 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8965    2.1094    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400    0.0298   -1.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468    0.2154   -2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9479    0.3859   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0555   -1.6144    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922    0.1472    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2356   -0.5264    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0082   -2.1606   -1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0238    0.9658    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2524   -0.8103    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5661   -1.9954    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953   -1.3879    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1705    0.9921    2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605   -1.8460   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274    1.3786    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562    1.2242   -2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600    2.3254   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    1.4188   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -0.0980   -2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -1.4464   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -2.1603   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954   -1.8001   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715    1.0791    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908   -0.4417    2.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -1.7809    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -0.7604    3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    0.9044    2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -1.1837    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    1.4679    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -0.2866    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    0.6272   -3.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    0.4280   -4.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9925    0.1976   -4.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528   -0.6840    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691    1.0299    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0940   -1.3963    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7306    1.5485   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5178   -1.3396   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7128   -2.0432    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4353    0.7771   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0629    0.9163    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7587    2.0137   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -0.9995    3.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3376   -0.9721    3.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6246   -2.1268    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3140    2.0704    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064    1.2160    3.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2460    1.5993    3.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    2.6517    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2536    2.2867    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  6
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  6
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
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 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
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 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
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 33 36  1  0
 36 37  1  1
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  1
 40 42  1  0
 23 43  1  0
 43 44  1  1
 12 45  1  0
 45  5  1  0
 17  9  1  0
 43 20  1  0
 43 15  1  0
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 40 32  1  0
 30 25  1  0
 34 28  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  1
  6 54  1  0
  6 55  1  0
  7 56  1  1
  8 57  1  0
 10 58  1  0
 12 59  1  1
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 16 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  1
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  6
 21 73  1  0
 21 74  1  0
 24 75  1  0
 26 76  1  0
 27 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  6
 33 81  1  1
 37 82  1  0
 37 83  1  0
 37 84  1  0
 38 85  1  0
 38 86  1  0
 38 87  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
 42 91  1  0
 42 92  1  0
 42 93  1  0
 44 94  1  0
 44 95  1  0
 44 96  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       8.840   0.499  -1.719  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.244  -0.492  -0.744  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.174  -0.637   0.449  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.108  -1.743  -1.348  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.909  -0.074  -0.231  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.512  -0.954   0.909  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.150  -0.579   1.483  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.249   0.637   2.133  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.218  -0.477   0.264  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.279  -1.793  -0.387  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.242  -2.850   0.217  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.814   0.612  -0.606  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.861   1.220  -1.551  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.531   0.598  -1.692  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.920  -0.034  -0.496  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.488  -1.444  -0.878  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.867  -0.012   0.667  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.378  -0.691   1.903  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.044  -0.067   2.348  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.171  -0.128   1.168  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.217   0.439   1.302  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.618   0.436  -0.141  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.483   0.560  -0.932  0.00  0.00           C+0
HETATM   24  N   UNK     0      -0.840   0.550  -2.226  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.168   0.425  -2.292  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.972   0.373  -3.411  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.327   0.243  -3.215  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.896   0.165  -1.961  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.077   0.218  -0.853  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.688   0.351  -0.997  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.580   0.139   0.556  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.974  -0.329   0.571  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.823   0.466  -0.441  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.334   0.032  -1.746  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.029  -0.436  -2.679  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.162   0.006  -0.012  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.531  -1.381  -0.421  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.192   1.016  -0.491  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.121   0.032   1.402  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.789  -0.065   1.785  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.586  -1.125   2.833  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.436   1.283   2.427  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.659   0.660  -0.029  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.897   2.109   0.310  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.940   0.030  -1.226  0.00  0.00           O+0
HETATM   46  H   UNK     0       8.547   0.215  -2.739  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.511   1.502  -1.410  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.948   0.386  -1.633  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.056  -1.614   0.955  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.992   0.147   1.206  0.00  0.00           H+0
HETATM   51  H   UNK     0      10.236  -0.526   0.122  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.008  -2.161  -1.398  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.024   0.966   0.187  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.252  -0.810   1.719  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.566  -1.995   0.586  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.795  -1.388   2.122  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.170   0.992   2.057  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.361  -1.846  -1.465  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.227   1.379   0.083  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.356   1.224  -2.570  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.760   2.325  -1.331  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.825   1.419  -2.021  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.539  -0.098  -2.584  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.394  -1.446  -1.169  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.603  -2.160  -0.049  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.995  -1.800  -1.806  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.971   1.079   0.939  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.091  -0.442   2.720  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.308  -1.781   1.839  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.651  -0.760   3.116  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.176   0.904   2.817  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.057  -1.184   0.851  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.246   1.468   1.668  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.791  -0.287   1.910  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.185   0.627  -3.028  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.591   0.428  -4.418  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.992   0.198  -4.070  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.953  -0.684   1.016  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.369   1.030   1.140  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.094  -1.396   0.302  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.731   1.549  -0.259  0.00  0.00           H+0
HETATM   82  H   UNK     0      -9.518  -1.340  -0.945  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.713  -2.043   0.466  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.775  -1.903  -1.026  0.00  0.00           H+0
HETATM   85  H   UNK     0      -9.435   0.777  -1.547  0.00  0.00           H+0
HETATM   86  H   UNK     0     -10.063   0.916   0.181  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.759   2.014  -0.412  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.567  -1.000   3.267  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.338  -0.972   3.617  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.625  -2.127   2.365  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.314   2.070   1.680  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.506   1.216   3.023  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.246   1.599   3.118  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.090   2.652   0.214  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.575   2.611  -0.387  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.254   2.287   1.322  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3    4    5                                             
CONECT    3    2   49   50   51                                             
CONECT    4    2   52                                                       
CONECT    5    2    6   45   53                                             
CONECT    6    5    7   54   55                                             
CONECT    7    6    8    9   56                                             
CONECT    8    7   57                                                       
CONECT    9    7   10   12   17                                             
CONECT   10    9   11   58                                                  
CONECT   11   10                                                            
CONECT   12    9   13   45   59                                             
CONECT   13   12   14   60   61                                             
CONECT   14   13   15   62   63                                             
CONECT   15   14   16   17   43                                             
CONECT   16   15   64   65   66                                             
CONECT   17   15   18    9   67                                             
CONECT   18   17   19   68   69                                             
CONECT   19   18   20   70   71                                             
CONECT   20   19   21   43   72                                             
CONECT   21   20   22   73   74                                             
CONECT   22   21   23   30                                                  
CONECT   23   22   24   43                                                  
CONECT   24   23   25   75                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   76                                                  
CONECT   27   26   28   77                                                  
CONECT   28   27   29   34                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   22   25                                                  
CONECT   31   29   32   78   79                                             
CONECT   32   31   33   40   80                                             
CONECT   33   32   34   36   81                                             
CONECT   34   33   35   28                                                  
CONECT   35   34                                                            
CONECT   36   33   37   38   39                                             
CONECT   37   36   82   83   84                                             
CONECT   38   36   85   86   87                                             
CONECT   39   36   40                                                       
CONECT   40   39   41   42   32                                             
CONECT   41   40   88   89   90                                             
CONECT   42   40   91   92   93                                             
CONECT   43   23   44   20   15                                             
CONECT   44   43   94   95   96                                             
CONECT   45   12    5                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58   10                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   21                                                            
CONECT   75   24                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   41                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   44                                                            
CONECT   95   44                                                            
CONECT   96   44                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  206    0
END

RDKit          3D

96103  0  0  0  0  0  0  0  0999 V2000
    8.8402    0.4985   -1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -0.4921   -0.7444 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1735   -0.6371    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1082   -1.7429   -1.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093   -0.0736   -0.2309 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5121   -0.9537    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1504   -0.5794    1.4829 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2489    0.6369    2.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183   -0.4774    0.2642 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2785   -1.7934   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -2.8498    0.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    0.6115   -0.6062 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8610    1.2195   -1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    0.5977   -1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202   -0.0344   -0.4962 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4877   -1.4443   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671   -0.0115    0.6671 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3783   -0.6907    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   -0.0672    2.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -0.1276    1.1677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2169    0.4388    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    0.4360   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    0.5595   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    0.5502   -2.2263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684    0.4253   -2.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716    0.3727   -3.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3268    0.2426   -3.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959    0.1645   -1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775    0.2184   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884    0.3509   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795    0.1391    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9739   -0.3293    0.5705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8233    0.4658   -0.4407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3339    0.0317   -1.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0290   -0.4355   -2.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1622    0.0055   -0.0124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5315   -1.3810   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1924    1.0157   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1213    0.0321    1.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7887   -0.0653    1.7854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5859   -1.1255    2.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4364    1.2827    2.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587    0.6604   -0.0285 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8965    2.1094    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400    0.0298   -1.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468    0.2154   -2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5108    1.5025   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9479    0.3859   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0555   -1.6144    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922    0.1472    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2356   -0.5264    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0082   -2.1606   -1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0238    0.9658    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2524   -0.8103    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5661   -1.9954    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953   -1.3879    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1705    0.9921    2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605   -1.8460   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274    1.3786    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562    1.2242   -2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600    2.3254   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    1.4188   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -0.0980   -2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -1.4464   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -2.1603   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954   -1.8001   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715    1.0791    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908   -0.4417    2.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -1.7809    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -0.7604    3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    0.9044    2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -1.1837    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    1.4679    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -0.2866    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    0.6272   -3.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    0.4280   -4.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9925    0.1976   -4.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528   -0.6840    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691    1.0299    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0940   -1.3963    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7306    1.5485   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5178   -1.3396   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7128   -2.0432    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7752   -1.9034   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4353    0.7771   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0629    0.9163    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7587    2.0137   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -0.9995    3.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3376   -0.9721    3.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6246   -2.1268    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3140    2.0704    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064    1.2160    3.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2460    1.5993    3.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    2.6517    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    2.6107   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    2.2867    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  6
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  6
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 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  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 33 36  1  0
 36 37  1  1
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  1
 40 42  1  0
 23 43  1  0
 43 44  1  1
 12 45  1  0
 45  5  1  0
 17  9  1  0
 43 20  1  0
 43 15  1  0
 30 22  1  0
 40 32  1  0
 30 25  1  0
 34 28  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  1
  6 54  1  0
  6 55  1  0
  7 56  1  1
  8 57  1  0
 10 58  1  0
 12 59  1  1
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 16 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  1
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  6
 21 73  1  0
 21 74  1  0
 24 75  1  0
 26 76  1  0
 27 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  6
 33 81  1  1
 37 82  1  0
 37 83  1  0
 37 84  1  0
 38 85  1  0
 38 86  1  0
 38 87  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
 42 91  1  0
 42 92  1  0
 42 93  1  0
 44 94  1  0
 44 95  1  0
 44 96  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₈H₅₁NO₆

Average Mass

617.8270 Da

Monoisotopic Mass

617.37164 Da

IUPAC Name

(2S,3S,6S,8S,10R,11S,12R,15S,21R,25R)-10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{19,27}.0^{21,25}]hentriaconta-1(17),18,27,29-tetraene-11-carbaldehyde

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C=O)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2CC4=C(NC5=C4C4=C(C=C5)C(=O)[C@@H]5[C@@H](C4)C(C)(C)OC5(C)C)[C@]32C)O1

InChI Identifier

InChI=1S/C38H51NO6/c1-33(2,43)28-17-26(41)38(18-40)25-12-9-19-15-22-29-21-16-23-30(35(5,6)45-34(23,3)4)31(42)20(21)10-11-24(29)39-32(22)37(19,8)36(25,7)14-13-27(38)44-28/h10-11,18-19,23,25-28,30,39,41,43H,9,12-17H2,1-8H3/t19-,23+,25+,26+,27-,28-,30-,36-,37+,38+/m0/s1

InChI Key

PEJCOIYIVMELDV-GARPVJMRSA-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
Lolium perenne	KNApSAcK Database	22123792
Neotyphodium	NPAtlas	10554283

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	5.66	ALOGPS
logP	4.42	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	13.91	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.85 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	172.91 m³·mol⁻¹	ChemAxon
Polarizability	72.28 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007711

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30790752

KEGG Compound ID

C20585

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72734311

PDB ID

Not Available

ChEBI ID

144390

Good Scents ID

Not Available

References

General References

Munday-Finch SC, Wilkins AL, Miles CO: Isolation of Lolicine A, Lolicine B, Lolitriol, and Lolitrem N from Lolium perenne Infected with Neotyphodium lolii and Evidence for the Natural Occurrence of 31-Epilolitrem N and 31-Epilolitrem F. J Agric Food Chem. 1998 Feb 16;46(2):590-598. doi: 10.1021/jf9706787. [PubMed:10554283 ]

Showing NP-Card for Lolicine B (NP0001700)

MOL for NP0001700 (Lolicine B)

3D MOL for NP0001700 (Lolicine B)

3D SDF for NP0001700 (Lolicine B)

3D-SDF for NP0001700 (Lolicine B)

PDB for NP0001700 (Lolicine B)

3D PDB for NP0001700 (Lolicine B)

SMILES for NP0001700 (Lolicine B)

INCHI for NP0001700 (Lolicine B)

Structure for NP0001700 (Lolicine B)

3D Structure for NP0001700 (Lolicine B)