NP-MRD: Showing NP-Card for Phenalinolactone C (NP0009666)

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Record Information

Version

2.0

Created at

2021-01-05 19:16:03 UTC

Updated at

2021-07-15 17:03:55 UTC

NP-MRD ID

NP0009666

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phenalinolactone C

Provided By

NPAtlas

Description

Phenalinolactone C is found in Streptomyces. Based on a literature review very few articles have been published on [(2R,4S,4aS,4bR,8R,8aR,10aS)-2-(acetyloxy)-8-(2,4-dihydroxy-5-oxo-2,5-dihydrofuran-3-yl)-4-hydroxy-1-({[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-4a,7,8a-trimethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl 5-(methoxymethyl)-1H-pyrrole-2-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120333D          

108113  0  0  0  0            999 V2000
    7.2209    8.8661    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185    7.7812    0.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013    6.8450    1.8834 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5441    5.6973    1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    4.6078    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795    3.7820    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    4.3520    1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111    3.7793    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797    4.4254    1.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093    2.5593    0.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    2.1122    0.6229 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6551    0.7834   -0.0641 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6224   -0.1394    0.7535 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7024   -1.3352    0.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399   -2.4743   -0.0562 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8733   -3.4171    0.5661 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1172   -4.5958    1.1276 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5436   -5.3373   -0.0906 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6091   -6.2449    0.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113   -7.5466   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208   -4.3410   -0.9906 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4791   -4.1472   -2.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   -3.2075   -0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004    0.2623    0.1839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3210    0.5016    1.5028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2786   -0.6939    1.6843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3141   -0.7845    0.5718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2066   -2.1345   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584   -0.8262    1.3121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1449   -2.2318    1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1544   -2.8383    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1302   -2.3917   -0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2382   -4.2598    1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0706   -5.1305    0.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2037   -4.4470    2.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127   -3.2299    2.4196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2716   -3.3910    2.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6437    0.0703    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0835   -0.0466    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3830    1.0963    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9945    1.4622   -0.3494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1439    0.2410   -0.4744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7239    0.5830   -0.8576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7403    2.0132   -1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -0.1991   -2.0644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1442   -0.0573   -3.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908    0.4304   -2.5308 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1031    0.7014   -1.4643 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8358    1.8603   -1.9005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447    1.8328   -2.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506    3.0708   -2.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370    0.7126   -2.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258    5.5253    1.6720 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2553    9.6248    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7872    9.3250    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2592    8.5357    1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    7.3133    2.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    6.5181    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0809    4.4250    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0738    2.8247    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    2.8969    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892    2.0108    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -0.0233    1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    0.4708    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023   -2.4125   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -2.8932    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872   -3.8109   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -5.3072    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -4.2945    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -5.8422   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376   -7.6546   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -8.2007    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662   -7.9010    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170   -4.7309   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -4.9023   -3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -4.3824   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -3.1760   -2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725   -0.8693    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128    1.4509    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    0.3793    2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -0.5552    2.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649   -1.5706    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341   -2.6280    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -1.8853   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881   -2.8452    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855   -0.4869    2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8087   -2.2728   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143   -2.9354    3.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -4.1708    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3164    0.9228    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2551   -0.8079    1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8059    0.0603    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2456    1.7021   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225    2.2090    0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1032    2.0264   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -0.2278   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847    1.9847   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    2.3740   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459    2.7563   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829   -1.2633   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111    0.6414   -3.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -0.3613   -3.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768    1.2691   -3.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -0.1130   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8185    3.1848   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    2.9295   -3.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953    3.9598   -2.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094    6.2228    2.1673 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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  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  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
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 12 24  1  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  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
  7 53  1  0  0  0  0
 53  4  1  0  0  0  0
 48 12  1  0  0  0  0
 23 15  1  0  0  0  0
 43 24  1  0  0  0  0
 42 27  1  0  0  0  0
 36 30  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  3 57  1  0  0  0  0
  3 58  1  0  0  0  0
  5 59  1  0  0  0  0
  6 60  1  0  0  0  0
 11 61  1  0  0  0  0
 11 62  1  0  0  0  0
 13 63  1  0  0  0  0
 13 64  1  0  0  0  0
 15 65  1  6  0  0  0
 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
 17 68  1  0  0  0  0
 17 69  1  0  0  0  0
 18 70  1  6  0  0  0
 20 71  1  0  0  0  0
 20 72  1  0  0  0  0
 20 73  1  0  0  0  0
 21 74  1  6  0  0  0
 22 75  1  0  0  0  0
 22 76  1  0  0  0  0
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 26 81  1  0  0  0  0
 26 82  1  0  0  0  0
 28 83  1  0  0  0  0
 28 84  1  0  0  0  0
 28 85  1  0  0  0  0
 29 86  1  1  0  0  0
 32 87  1  0  0  0  0
 36 88  1  1  0  0  0
 37 89  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
 40 93  1  0  0  0  0
 41 94  1  0  0  0  0
 41 95  1  0  0  0  0
 42 96  1  6  0  0  0
 44 97  1  0  0  0  0
 44 98  1  0  0  0  0
 44 99  1  0  0  0  0
 45100  1  1  0  0  0
 46101  1  0  0  0  0
 47102  1  0  0  0  0
 47103  1  0  0  0  0
 48104  1  1  0  0  0
 51105  1  0  0  0  0
 51106  1  0  0  0  0
 51107  1  0  0  0  0
 53108  1  0  0  0  0
M  END

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
    7.2209    8.8661    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185    7.7812    0.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013    6.8450    1.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441    5.6973    1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    4.6078    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795    3.7820    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    4.3520    1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111    3.7793    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797    4.4254    1.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093    2.5593    0.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    2.1122    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551    0.7834   -0.0641 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6224   -0.1394    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024   -1.3352    0.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399   -2.4743   -0.0562 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8733   -3.4171    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172   -4.5958    1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -5.3373   -0.0906 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6091   -6.2449    0.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113   -7.5466   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208   -4.3410   -0.9906 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4791   -4.1472   -2.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   -3.2075   -0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004    0.2623    0.1839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3210    0.5016    1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786   -0.6939    1.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141   -0.7845    0.5718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2066   -2.1345   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584   -0.8262    1.3121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1449   -2.2318    1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1544   -2.8383    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120333D          

108113  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0009666

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([C@]([H])(O[H])OC1=O)[C@]1([H])C(=C([H])C([H])([H])[C@]2([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@@](C([H])([H])OC(=O)C3=C([H])C([H])=C(N3[H])C([H])([H])OC([H])([H])[H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]21C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H55NO13/c1-20-8-12-26-37(4,32(20)31-33(43)36(46)53-35(31)45)15-14-27-38(26,5)28(42)16-29(52-22(3)41)39(27,18-49-30-13-11-25(48-7)21(2)51-30)19-50-34(44)24-10-9-23(40-24)17-47-6/h8-10,21,25-30,32,35,40,42-43,45H,11-19H2,1-7H3/t21-,25+,26+,27-,28-,29+,30+,32-,35+,37+,38-,39-/m0/s1

> <INCHI_KEY>
SHKVUNNZVXNHSR-GSLBMCBDSA-N

> <FORMULA>
C39H55NO13

> <MOLECULAR_WEIGHT>
745.863

> <EXACT_MASS>
745.367340835

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
80.41464579939372

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,4S,4aS,4bR,8R,8aR,10aS)-2-(acetyloxy)-8-[(2R)-2,4-dihydroxy-5-oxo-2,5-dihydrofuran-3-yl]-4-hydroxy-1-({[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-4a,7,8a-trimethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl 5-(methoxymethyl)-1H-pyrrole-2-carboxylate

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
2.730783957

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.462226734437484

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.498765958972077

> <JCHEM_PKA_STRONGEST_BASIC>
-2.971344609855029

> <JCHEM_POLAR_SURFACE_AREA>
192.29999999999998

> <JCHEM_REFRACTIVITY>
190.95100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,4S,4aS,4bR,8R,8aR,10aS)-2-(acetyloxy)-8-[(2R)-2,4-dihydroxy-5-oxo-2H-furan-3-yl]-4-hydroxy-1-({[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-4a,7,8a-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 5-(methoxymethyl)-1H-pyrrole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
    7.2209    8.8661    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185    7.7812    0.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013    6.8450    1.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441    5.6973    1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    4.6078    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795    3.7820    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    4.3520    1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111    3.7793    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797    4.4254    1.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093    2.5593    0.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    2.1122    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551    0.7834   -0.0641 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6224   -0.1394    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024   -1.3352    0.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399   -2.4743   -0.0562 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8733   -3.4171    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172   -4.5958    1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -5.3373   -0.0906 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4791   -4.1472   -2.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   -3.2075   -0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3210    0.5016    1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3830    1.0963    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9945    1.4622   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439    0.2410   -0.4744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7239    0.5830   -0.8576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7403    2.0132   -1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -0.1991   -2.0644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1442   -0.0573   -3.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908    0.4304   -2.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031    0.7014   -1.4643 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8358    1.8603   -1.9005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447    1.8328   -2.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506    3.0708   -2.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370    0.7126   -2.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258    5.5253    1.6720 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2553    9.6248    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7872    9.3250    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2592    8.5357    1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    7.3133    2.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    6.5181    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0809    4.4250    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0738    2.8247    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    2.8969    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892    2.0108    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -0.0233    1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    0.4708    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023   -2.4125   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -2.8932    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872   -3.8109   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -5.3072    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -4.2945    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -5.8422   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376   -7.6546   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -8.2007    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662   -7.9010    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2733   -3.1760   -2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2551   -0.8079    1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8059    0.0603    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1032    2.0264   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -0.2278   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847    1.9847   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    2.3740   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459    2.7563   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829   -1.2633   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111    0.6414   -3.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -0.3613   -3.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768    1.2691   -3.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -0.1130   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8185    3.1848   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    2.9295   -3.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953    3.9598   -2.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094    6.2228    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 12 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 29 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  6
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
  7 53  1  0
 53  4  1  0
 48 12  1  0
 23 15  1  0
 43 24  1  0
 42 27  1  0
 36 30  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  3 58  1  0
  5 59  1  0
  6 60  1  0
 11 61  1  0
 11 62  1  0
 13 63  1  0
 13 64  1  0
 15 65  1  6
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  6
 20 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  6
 22 75  1  0
 22 76  1  0
 22 77  1  0
 24 78  1  1
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 28 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  1
 32 87  1  0
 36 88  1  1
 37 89  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
 42 96  1  6
 44 97  1  0
 44 98  1  0
 44 99  1  0
 45100  1  1
 46101  1  0
 47102  1  0
 47103  1  0
 48104  1  1
 51105  1  0
 51106  1  0
 51107  1  0
 53108  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       7.221   8.866   1.208  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.418   7.781   0.842  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.401   6.845   1.883  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.544   5.697   1.476  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.048   4.608   0.801  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.979   3.782   0.603  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.852   4.352   1.143  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.511   3.779   1.138  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.580   4.425   1.687  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.209   2.559   0.557  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.854   2.112   0.623  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.655   0.783  -0.064  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.622  -0.139   0.754  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.702  -1.335   0.435  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.840  -2.474  -0.056  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.873  -3.417   0.566  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.117  -4.596   1.128  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.544  -5.337  -0.091  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.609  -6.245   0.376  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.911  -7.547  -0.024  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.821  -4.341  -0.991  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.479  -4.147  -2.315  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.626  -3.208  -0.242  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.700   0.262   0.184  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.321   0.502   1.503  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.279  -0.694   1.684  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.314  -0.785   0.572  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.207  -2.135  -0.124  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.658  -0.826   1.312  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.145  -2.232   1.418  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.154  -2.838   0.851  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.130  -2.392  -0.053  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.238  -4.260   1.264  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.071  -5.130   0.925  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.204  -4.447   2.111  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.613  -3.230   2.420  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.272  -3.391   2.467  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.644   0.070   0.771  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.083  -0.047   1.223  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.383   1.096   0.023  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.994   1.462  -0.349  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.144   0.241  -0.474  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.724   0.583  -0.858  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.740   2.013  -1.337  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.207  -0.199  -2.064  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.144  -0.057  -3.076  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.091   0.430  -2.531  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.103   0.701  -1.464  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.836   1.860  -1.901  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.145   1.833  -2.325  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.851   3.071  -2.769  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.737   0.713  -2.328  0.00  0.00           O+0
HETATM   53  N   UNK     0       4.226   5.525   1.672  0.00  0.00           N+0
HETATM   54  H   UNK     0       7.255   9.625   0.404  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.787   9.325   2.098  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.259   8.536   1.450  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.029   7.313   2.804  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.442   6.518   2.048  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.081   4.425   0.482  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.074   2.825   0.088  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.134   2.897   0.337  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.689   2.011   1.742  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.275  -0.023   1.853  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.603   0.471   0.839  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.202  -2.413  -1.148  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.484  -2.893   1.328  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.587  -3.811  -0.178  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.780  -5.307   1.643  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.235  -4.295   1.730  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.315  -5.842  -0.671  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.938  -7.655  -1.119  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.107  -8.201   0.371  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.866  -7.901   0.428  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.217  -4.731  -1.219  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.073  -4.902  -3.056  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.565  -4.382  -2.256  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.273  -3.176  -2.782  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.573  -0.869   0.108  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.813   1.451   1.676  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.618   0.379   2.383  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.696  -0.555   2.688  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.565  -1.571   1.631  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.234  -2.628   0.062  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.125  -1.885  -1.241  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.988  -2.845   0.037  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.486  -0.487   2.385  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.809  -2.273  -1.009  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.014  -2.935   3.442  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.911  -4.171   1.945  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.316   0.923   1.829  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.255  -0.808   1.976  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.806   0.060   0.402  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.246   1.702  -0.335  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.623   2.209   0.395  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.103   2.026  -1.297  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.542  -0.228  -1.447  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.385   1.985  -2.276  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.783   2.374  -1.756  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.046   2.756  -0.611  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.983  -1.263  -1.811  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.911   0.641  -3.733  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.489  -0.361  -3.252  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.077   1.269  -3.241  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.888  -0.113  -1.583  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.819   3.185  -2.262  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.032   2.930  -3.860  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.195   3.960  -2.679  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.609   6.223   2.167  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   57   58                                             
CONECT    4    3    5   53                                                  
CONECT    5    4    6   59                                                  
CONECT    6    5    7   60                                                  
CONECT    7    6    8   53                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   61   62                                             
CONECT   12   11   13   24   48                                             
CONECT   13   12   14   63   64                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   23   65                                             
CONECT   16   15   17   66   67                                             
CONECT   17   16   18   68   69                                             
CONECT   18   17   19   21   70                                             
CONECT   19   18   20                                                       
CONECT   20   19   71   72   73                                             
CONECT   21   18   22   23   74                                             
CONECT   22   21   75   76   77                                             
CONECT   23   21   15                                                       
CONECT   24   12   25   43   78                                             
CONECT   25   24   26   79   80                                             
CONECT   26   25   27   81   82                                             
CONECT   27   26   28   29   42                                             
CONECT   28   27   83   84   85                                             
CONECT   29   27   30   38   86                                             
CONECT   30   29   31   36                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   87                                                       
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   30   88                                             
CONECT   37   36   89                                                       
CONECT   38   29   39   40                                                  
CONECT   39   38   90   91   92                                             
CONECT   40   38   41   93                                                  
CONECT   41   40   42   94   95                                             
CONECT   42   41   43   27   96                                             
CONECT   43   42   44   45   24                                             
CONECT   44   43   97   98   99                                             
CONECT   45   43   46   47  100                                             
CONECT   46   45  101                                                       
CONECT   47   45   48  102  103                                             
CONECT   48   47   49   12  104                                             
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50  105  106  107                                             
CONECT   52   50                                                            
CONECT   53    7    4  108                                                  
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   22                                                            
CONECT   77   22                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   26                                                            
CONECT   83   28                                                            
CONECT   84   28                                                            
CONECT   85   28                                                            
CONECT   86   29                                                            
CONECT   87   32                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   44                                                            
CONECT   98   44                                                            
CONECT   99   44                                                            
CONECT  100   45                                                            
CONECT  101   46                                                            
CONECT  102   47                                                            
CONECT  103   47                                                            
CONECT  104   48                                                            
CONECT  105   51                                                            
CONECT  106   51                                                            
CONECT  107   51                                                            
CONECT  108   53                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  226    0
END

RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
    7.2209    8.8661    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185    7.7812    0.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013    6.8450    1.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441    5.6973    1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    4.6078    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795    3.7820    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    4.3520    1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111    3.7793    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797    4.4254    1.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093    2.5593    0.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    2.1122    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551    0.7834   -0.0641 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6224   -0.1394    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024   -1.3352    0.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399   -2.4743   -0.0562 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8733   -3.4171    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
[(2R,4S,4AS,4BR,8R,8ar,10as)-2-(acetyloxy)-8-(2,4-dihydroxy-5-oxo-2,5-dihydrofuran-3-yl)-4-hydroxy-1-({[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-4a,7,8a-trimethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl 5-(methoxymethyl)-1H-pyrrole-2-carboxylic acid	Generator

Chemical Formula

C₃₉H₅₅NO₁₃

Average Mass

745.8630 Da

Monoisotopic Mass

745.36734 Da

IUPAC Name

[(1S,2R,4S,4aS,4bR,8R,8aR,10aS)-2-(acetyloxy)-8-[(2R)-2,4-dihydroxy-5-oxo-2,5-dihydrofuran-3-yl]-4-hydroxy-1-({[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-4a,7,8a-trimethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl 5-(methoxymethyl)-1H-pyrrole-2-carboxylate

Traditional Name

[(1S,2R,4S,4aS,4bR,8R,8aR,10aS)-2-(acetyloxy)-8-[(2R)-2,4-dihydroxy-5-oxo-2H-furan-3-yl]-4-hydroxy-1-({[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-4a,7,8a-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 5-(methoxymethyl)-1H-pyrrole-2-carboxylate

CAS Registry Number

Not Available

SMILES

COCC1=CC=C(N1)C(=O)OCC1(CO[C@H]2CC[C@@H](OC)[C@H](C)O2)[C@@H](C[C@H](O)[C@]2(C)[C@@H]1CC[C@]1(C)[C@H]2CC=C(C)[C@H]1C1=C(O)C(=O)OC1O)OC(C)=O

InChI Identifier

InChI=1S/C39H55NO13/c1-20-8-12-26-37(4,32(20)31-33(43)36(46)53-35(31)45)15-14-27-38(26,5)28(42)16-29(52-22(3)41)39(27,18-49-30-13-11-25(48-7)21(2)51-30)19-50-34(44)24-10-9-23(40-24)17-47-6/h8-10,21,25-30,32,35,40,42-43,45H,11-19H2,1-7H3/t21-,25+,26+,27-,28-,29+,30+,32-,35?,37+,38-,39?/m0/s1

InChI Key

SHKVUNNZVXNHSR-GSLBMCBDSA-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
Streptomyces	NPAtlas	21179045

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	3.49	ALOGPS
logP	2.73	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	192.3 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	190.95 m³·mol⁻¹	ChemAxon
Polarizability	80.41 Å³	ChemAxon
Number of Rings	6	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

NPA007195

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440979

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585118

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Phenalinolactone C (NP0009666)

MOL for NP0009666 (Phenalinolactone C)

3D MOL for NP0009666 (Phenalinolactone C)

3D SDF for NP0009666 (Phenalinolactone C)

3D-SDF for NP0009666 (Phenalinolactone C)

PDB for NP0009666 (Phenalinolactone C)

3D PDB for NP0009666 (Phenalinolactone C)

SMILES for NP0009666 (Phenalinolactone C)

INCHI for NP0009666 (Phenalinolactone C)

Structure for NP0009666 (Phenalinolactone C)

3D Structure for NP0009666 (Phenalinolactone C)