NP-MRD: Showing NP-Card for Aldgamycin I (NP0008297)

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Record Information

Version

2.0

Created at

2020-12-09 05:55:27 UTC

Updated at

2021-07-15 17:00:00 UTC

NP-MRD ID

NP0008297

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aldgamycin I

Provided By

NPAtlas

Description

(1S,2R,3R,6Z,8S,9S,10S,12S,14Z,16R)-9-{[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy}-12-hydroxy-2-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]Heptadeca-6,14-diene-5,13-dione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Aldgamycin I is found in Streptomyces sp. KMA-001. Aldgamycin I was first documented in 2009 (PMID: 19218982). Based on a literature review very few articles have been published on (1S,2R,3R,6Z,8S,9S,10S,12S,14Z,16R)-9-{[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy}-12-hydroxy-2-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]Heptadeca-6,14-diene-5,13-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119553D          

109112  0  0  0  0            999 V2000
    6.7047    1.6291   -2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303    0.4757   -1.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8164    0.4919   -0.0873 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8786   -0.5706    0.3729 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5817   -0.0592    0.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -0.7549   -0.5088 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3732   -0.1374   -0.4043 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5055    1.3124   -0.7803 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.9670   -0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    2.2205    0.2680 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0089    1.7029    1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408    2.0057    2.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988    2.8630    1.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    3.9096    2.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    2.7516    0.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8359    4.1445   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437    1.8694   -0.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    2.6463    1.0293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9167    1.3515    1.5145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1179    0.7408    2.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    0.4109    0.4058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5838   -0.1049    0.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5616    0.3412   -0.2875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5936    0.8127    0.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2647   -0.0495    1.2763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4129   -0.4228    2.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6491   -1.3443    0.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5123   -1.0127   -0.9218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2235    0.1754   -1.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0928   -2.1109   -1.7738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0788   -1.6356   -3.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4195   -2.3219   -1.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0312   -0.8006   -1.1405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8296   -0.5275   -2.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697   -0.7253    0.1537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8760   -1.9138    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -1.2489   -1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537   -2.0617   -1.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966   -2.5403   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -3.8078   -0.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303   -1.7452   -0.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -0.8465   -1.3147 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1424   -1.4664   -2.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1907   -1.0844    1.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760   -1.8208    1.6004 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0796   -3.1549    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4331   -1.1294    0.7575 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5143   -1.6565   -0.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1170    0.3712    0.6798 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1492    1.0637    0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6629    2.0577    0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.9465   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8291    1.3893   -3.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4339    2.4525   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3984    1.4843    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607   -1.4474   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086   -1.8371   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974   -0.5813   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623   -0.2291    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926    1.5628   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    3.2946    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372    1.0198    2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    1.5595    3.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688    4.1276   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975    4.4287   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    4.9172    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    2.1629   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    3.4395    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607    2.9788    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770    1.6621    2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543    0.1553    2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293    1.6273    3.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657    0.2243    3.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542    1.0442   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1782    1.1039   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1903    0.4037    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7324    0.3809    2.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0838   -0.7469    3.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7672   -1.2924    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6751   -1.5892    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9005   -2.1108    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7857    0.8157   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5458   -3.0564   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0240   -1.9821   -3.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0558   -0.5319   -3.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1786   -2.0111   -3.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7939   -1.4602   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4800   -1.7302   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2222    0.2359   -2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265   -0.5633    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0056   -2.5820    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393   -1.6078    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -2.4843    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602   -0.9275   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054   -2.4239   -2.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   -0.1136   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080   -2.2930   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -1.9433   -3.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -0.7200   -2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7518   -2.0184    2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1301   -3.0983   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009   -3.4016    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6782   -3.9739    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3981   -1.2501    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0926   -2.4504   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9402    0.7773    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8212    2.7516    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4534    2.6085    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0270    1.6429    1.8905 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  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
  4 44  1  0  0  0  0
 44 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
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49  3  1  0  0  0  0
 42  7  1  0  0  0  0
 10  8  1  0  0  0  0
 33 23  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  3 55  1  1  0  0  0
  4 56  1  6  0  0  0
  6 57  1  0  0  0  0
  6 58  1  0  0  0  0
  7 59  1  1  0  0  0
  8 60  1  6  0  0  0
 10 61  1  6  0  0  0
 11 62  1  0  0  0  0
 12 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  0  0  0  0
 18 68  1  0  0  0  0
 18 69  1  0  0  0  0
 19 70  1  1  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
 23 75  1  6  0  0  0
 25 76  1  1  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
 27 80  1  0  0  0  0
 27 81  1  0  0  0  0
 29 82  1  0  0  0  0
 30 83  1  6  0  0  0
 31 84  1  0  0  0  0
 31 85  1  0  0  0  0
 31 86  1  0  0  0  0
 32 87  1  0  0  0  0
 33 88  1  1  0  0  0
 34 89  1  0  0  0  0
 35 90  1  1  0  0  0
 36 91  1  0  0  0  0
 36 92  1  0  0  0  0
 36 93  1  0  0  0  0
 37 94  1  0  0  0  0
 38 95  1  0  0  0  0
 42 96  1  6  0  0  0
 43 97  1  0  0  0  0
 43 98  1  0  0  0  0
 43 99  1  0  0  0  0
 45100  1  1  0  0  0
 46101  1  0  0  0  0
 46102  1  0  0  0  0
 46103  1  0  0  0  0
 47104  1  1  0  0  0
 48105  1  0  0  0  0
 49106  1  1  0  0  0
 51107  1  0  0  0  0
 51108  1  0  0  0  0
 51109  1  0  0  0  0
M  END

     RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
    6.7047    1.6291   -2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303    0.4757   -1.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8164    0.4919   -0.0873 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8786   -0.5706    0.3729 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5817   -0.0592    0.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -0.7549   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -0.1374   -0.4043 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5055    1.3124   -0.7803 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.9670   -0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    2.2205    0.2680 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0089    1.7029    1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408    2.0057    2.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988    2.8630    1.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    3.9096    2.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    2.7516    0.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8359    4.1445   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437    1.8694   -0.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    2.6463    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167    1.3515    1.5145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1179    0.7408    2.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    0.4109    0.4058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5838   -0.1049    0.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5616    0.3412   -0.2875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5936    0.8127    0.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2647   -0.0495    1.2763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4129   -0.4228    2.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119553D          

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M  END
> <DATABASE_ID>
NP0008297

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])[H])[C@@]1(O[H])C([H])([H])[C@]([H])(O[C@@]([H])(O[C@]2([H])[C@]([H])(\C([H])=C([H])/C(=O)O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@@]3([H])OC([H])([H])[H])[C@]3([H])O[C@]3([H])\C([H])=C([H])/C(=O)[C@](O[H])(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])[H])[C@]1([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O15/c1-17-10-13-26(39)48-20(4)23(16-46-33-31(45-9)30(44-8)27(40)21(5)49-33)29-24(50-29)11-12-25(38)35(7,42)14-18(2)28(17)51-34-32(41)36(43,22(6)37)15-19(3)47-34/h10-13,17-24,27-34,37,40-43H,14-16H2,1-9H3/b12-11-,13-10-/t17-,18-,19+,20+,21-,22-,23+,24+,27+,28+,29-,30+,31+,32-,33+,34-,35-,36-/m0/s1

> <INCHI_KEY>
VMIBTKDJTYPYKU-QZBWBHKWSA-N

> <FORMULA>
C36H58O15

> <MOLECULAR_WEIGHT>
730.845

> <EXACT_MASS>
730.377571168

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
76.25556379514163

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,6Z,8S,9S,10S,12S,14Z,16R)-9-{[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy}-12-hydroxy-2-({[(2R,3R,4R,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
1.6769283663333345

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.853510442967867

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.029776550100694

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1649619542128296

> <JCHEM_POLAR_SURFACE_AREA>
212.42999999999998

> <JCHEM_REFRACTIVITY>
181.03690000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,6Z,8S,9S,10S,12S,14Z,16R)-9-{[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy}-12-hydroxy-2-({[(2R,3R,4R,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
    6.7047    1.6291   -2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303    0.4757   -1.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8164    0.4919   -0.0873 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8786   -0.5706    0.3729 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5817   -0.0592    0.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -0.7549   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -0.1374   -0.4043 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5055    1.3124   -0.7803 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.9670   -0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    2.2205    0.2680 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0089    1.7029    1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408    2.0057    2.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988    2.8630    1.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5936    0.8127    0.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2647   -0.0495    1.2763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4129   -0.4228    2.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5123   -1.0127   -0.9218 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.0788   -1.6356   -3.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4195   -2.3219   -1.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8296   -0.5275   -2.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697   -0.7253    0.1537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8760   -1.9138    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -1.2489   -1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3966   -2.5403   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -3.8078   -0.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303   -1.7452   -0.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -0.8465   -1.3147 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1424   -1.4664   -2.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1907   -1.0844    1.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760   -1.8208    1.6004 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0796   -3.1549    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4331   -1.1294    0.7575 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5143   -1.6565   -0.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1170    0.3712    0.6798 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1492    1.0637    0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6629    2.0577    0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.9465   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8291    1.3893   -3.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4339    2.4525   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3984    1.4843    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607   -1.4474   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086   -1.8371   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974   -0.5813   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623   -0.2291    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926    1.5628   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    3.2946    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372    1.0198    2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    1.5595    3.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688    4.1276   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975    4.4287   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    4.9172    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    2.1629   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    3.4395    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3542    1.0442   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7672   -1.2924    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0558   -0.5319   -3.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1786   -2.0111   -3.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7939   -1.4602   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4800   -1.7302   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2222    0.2359   -2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265   -0.5633    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0056   -2.5820    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393   -1.6078    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -2.4843    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602   -0.9275   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054   -2.4239   -2.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   -0.1136   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080   -2.2930   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -1.9433   -3.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -0.7200   -2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7518   -2.0184    2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1301   -3.0983   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009   -3.4016    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6782   -3.9739    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3981   -1.2501    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0926   -2.4504   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9402    0.7773    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8212    2.7516    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4534    2.6085    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0270    1.6429    1.8905 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  6
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 30 32  1  0
 28 33  1  0
 33 34  1  0
 21 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
  4 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 49  3  1  0
 42  7  1  0
 10  8  1  0
 33 23  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  3 55  1  1
  4 56  1  6
  6 57  1  0
  6 58  1  0
  7 59  1  1
  8 60  1  6
 10 61  1  6
 11 62  1  0
 12 63  1  0
 16 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  1
 20 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  6
 23 75  1  6
 25 76  1  1
 26 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 29 82  1  0
 30 83  1  6
 31 84  1  0
 31 85  1  0
 31 86  1  0
 32 87  1  0
 33 88  1  1
 34 89  1  0
 35 90  1  1
 36 91  1  0
 36 92  1  0
 36 93  1  0
 37 94  1  0
 38 95  1  0
 42 96  1  6
 43 97  1  0
 43 98  1  0
 43 99  1  0
 45100  1  1
 46101  1  0
 46102  1  0
 46103  1  0
 47104  1  1
 48105  1  0
 49106  1  1
 51107  1  0
 51108  1  0
 51109  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       6.705   1.629  -2.121  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.030   0.476  -1.460  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.816   0.492  -0.087  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.879  -0.571   0.373  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.582  -0.059   0.368  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.753  -0.755  -0.509  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.373  -0.137  -0.404  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.506   1.312  -0.780  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.633   1.967  -0.195  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.274   2.220   0.268  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.009   1.703   1.617  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.941   2.006   2.304  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.099   2.863   1.851  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.371   3.910   2.572  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.956   2.752   0.649  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.836   4.144  -0.027  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.544   1.869  -0.302  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.392   2.646   1.029  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.917   1.351   1.515  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.118   0.741   2.629  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.310   0.411   0.406  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.584  -0.105   0.563  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.562   0.341  -0.288  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.594   0.813   0.471  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.265  -0.050   1.276  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.413  -0.423   2.463  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.649  -1.344   0.573  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.512  -1.013  -0.922  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.223   0.175  -1.086  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.093  -2.111  -1.774  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.079  -1.636  -3.213  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.419  -2.322  -1.388  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.031  -0.801  -1.141  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.830  -0.528  -2.522  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.370  -0.725   0.154  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.876  -1.914   1.011  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.433  -1.249  -1.228  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.554  -2.062  -1.757  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.397  -2.540  -1.028  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.284  -3.808  -0.807  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.630  -1.745  -0.537  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.385  -0.847  -1.315  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.142  -1.466  -2.447  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.191  -1.084   1.603  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.376  -1.821   1.600  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.080  -3.155   0.957  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.433  -1.129   0.758  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.514  -1.657  -0.506  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.117   0.371   0.680  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.149   1.064   0.091  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.663   2.058   0.930  0.00  0.00           C+0
HETATM   52  H   UNK     0       5.654   1.946  -2.037  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.829   1.389  -3.224  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.434   2.453  -1.954  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.398   1.484   0.172  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.861  -1.447  -0.346  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.709  -1.837  -0.269  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.197  -0.581  -1.533  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.062  -0.229   0.654  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.293   1.563  -1.833  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.029   3.295   0.033  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.737   1.020   2.095  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.839   1.560   3.335  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.069   4.128  -0.813  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.798   4.429  -0.493  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.580   4.917   0.703  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.680   2.163  -1.238  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.571   3.439   1.808  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.061   2.979   0.177  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.877   1.662   2.083  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.254   0.155   2.350  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.729   1.627   3.224  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.766   0.224   3.381  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.354   1.044  -0.505  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.178   1.104  -1.015  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.190   0.404   1.704  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.732   0.381   2.764  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.084  -0.747   3.297  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.767  -1.292   2.153  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.675  -1.589   0.856  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.901  -2.111   0.804  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.786   0.816  -1.676  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.546  -3.056  -1.653  0.00  0.00           H+0
HETATM   84  H   UNK     0      -9.024  -1.982  -3.702  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.056  -0.532  -3.215  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.179  -2.011  -3.715  0.00  0.00           H+0
HETATM   87  H   UNK     0      -9.794  -1.460  -1.083  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.480  -1.730  -0.891  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.222   0.236  -2.601  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.327  -0.563   0.475  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.006  -2.582   1.138  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.239  -1.608   1.983  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.632  -2.484   0.422  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.260  -0.928  -1.853  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.705  -2.424  -2.815  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.673  -0.114  -1.749  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.808  -2.293  -2.060  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.488  -1.943  -3.202  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.744  -0.720  -2.960  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.752  -2.018   2.619  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.130  -3.098  -0.155  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.001  -3.402   1.186  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.678  -3.974   1.383  0.00  0.00           H+0
HETATM  104  H   UNK     0       9.398  -1.250   1.285  0.00  0.00           H+0
HETATM  105  H   UNK     0       9.093  -2.450  -0.490  0.00  0.00           H+0
HETATM  106  H   UNK     0       7.940   0.777   1.696  0.00  0.00           H+0
HETATM  107  H   UNK     0       8.821   2.752   1.149  0.00  0.00           H+0
HETATM  108  H   UNK     0      10.453   2.608   0.382  0.00  0.00           H+0
HETATM  109  H   UNK     0      10.027   1.643   1.891  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   49   55                                             
CONECT    4    3    5   44   56                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   57   58                                             
CONECT    7    6    8   42   59                                             
CONECT    8    7    9   10   60                                             
CONECT    9    8   10                                                       
CONECT   10    9   11    8   61                                             
CONECT   11   10   12   62                                                  
CONECT   12   11   13   63                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   18                                             
CONECT   16   15   64   65   66                                             
CONECT   17   15   67                                                       
CONECT   18   15   19   68   69                                             
CONECT   19   18   20   21   70                                             
CONECT   20   19   71   72   73                                             
CONECT   21   19   22   35   74                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   33   75                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27   76                                             
CONECT   26   25   77   78   79                                             
CONECT   27   25   28   80   81                                             
CONECT   28   27   29   30   33                                             
CONECT   29   28   82                                                       
CONECT   30   28   31   32   83                                             
CONECT   31   30   84   85   86                                             
CONECT   32   30   87                                                       
CONECT   33   28   34   23   88                                             
CONECT   34   33   89                                                       
CONECT   35   21   36   37   90                                             
CONECT   36   35   91   92   93                                             
CONECT   37   35   38   94                                                  
CONECT   38   37   39   95                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43    7   96                                             
CONECT   43   42   97   98   99                                             
CONECT   44    4   45                                                       
CONECT   45   44   46   47  100                                             
CONECT   46   45  101  102  103                                             
CONECT   47   45   48   49  104                                             
CONECT   48   47  105                                                       
CONECT   49   47   50    3  106                                             
CONECT   50   49   51                                                       
CONECT   51   50  107  108  109                                             
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   23                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   36                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   43                                                            
CONECT   99   43                                                            
CONECT  100   45                                                            
CONECT  101   46                                                            
CONECT  102   46                                                            
CONECT  103   46                                                            
CONECT  104   47                                                            
CONECT  105   48                                                            
CONECT  106   49                                                            
CONECT  107   51                                                            
CONECT  108   51                                                            
CONECT  109   51                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  224    0
END

RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
    6.7047    1.6291   -2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303    0.4757   -1.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8164    0.4919   -0.0873 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8786   -0.5706    0.3729 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₆H₅₈O₁₅

Average Mass

730.8450 Da

Monoisotopic Mass

730.37757 Da

IUPAC Name

(1S,2R,3R,6Z,8S,9S,10S,12S,14Z,16R)-9-{[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy}-12-hydroxy-2-({[(2R,3R,4R,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C(O)C(C)OC(OC[C@H]2[C@@H]3O[C@@H]3\C=C/C(=O)[C@@](C)(O)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@](O)([C@H](C)O)[C@H]3O)[C@@H](C)\C=C/C(=O)O[C@@H]2C)C1OC

InChI Identifier

InChI=1S/C36H58O15/c1-17-10-13-26(39)48-20(4)23(16-46-33-31(45-9)30(44-8)27(40)21(5)49-33)29-24(50-29)11-12-25(38)35(7,42)14-18(2)28(17)51-34-32(41)36(43,22(6)37)15-19(3)47-34/h10-13,17-24,27-34,37,40-43H,14-16H2,1-9H3/b12-11-,13-10-/t17-,18-,19+,20+,21?,22-,23+,24+,27?,28+,29-,30?,31?,32-,33?,34-,35-,36-/m0/s1

InChI Key

VMIBTKDJTYPYKU-QZBWBHKWSA-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 sp. KMA-001	NPAtlas	19218982

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Acyloin
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.72	ALOGPS
logP	1.68	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.03	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	212.43 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	181.04 m³·mol⁻¹	ChemAxon
Polarizability	76.26 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA000899

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445378

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583342

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Park JS, Yang HO, Kwon HC: Aldgamycin I, an antibacterial 16-membered macrolide from the abandoned mine bacterium, Streptomyces sp. KMA-001. J Antibiot (Tokyo). 2009 Mar;62(3):171-5. doi: 10.1038/ja.2009.6. Epub 2009 Feb 13. [PubMed:19218982 ]

Showing NP-Card for Aldgamycin I (NP0008297)

MOL for NP0008297 (Aldgamycin I)

3D MOL for NP0008297 (Aldgamycin I)

3D SDF for NP0008297 (Aldgamycin I)

3D-SDF for NP0008297 (Aldgamycin I)

PDB for NP0008297 (Aldgamycin I)

3D PDB for NP0008297 (Aldgamycin I)

SMILES for NP0008297 (Aldgamycin I)

INCHI for NP0008297 (Aldgamycin I)

Structure for NP0008297 (Aldgamycin I)

3D Structure for NP0008297 (Aldgamycin I)