NP-MRD: Showing NP-Card for GGL 3 (NP0003304)

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Record Information

Version

2.0

Created at

2020-12-09 00:32:55 UTC

Updated at

2021-07-15 16:46:04 UTC

NP-MRD ID

NP0003304

Secondary Accession Numbers

None

Natural Product Identification

Common Name

GGL 3

Provided By

NPAtlas

Description

GGL 3 is found in Microbacterium sp. Based on a literature review very few articles have been published on [(2R,3S,4S,5R)-6-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-{2-hydroxy-3-[(12-methyltetradecyl)oxy]propoxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117083D          

106107  0  0  0  0            999 V2000
   11.2573    4.6301   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2856    3.1285   -0.9706 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892    2.7693   -0.2760 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7836    3.1047   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0112    1.4529    0.4045 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2941    0.2487   -0.3948 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3849   -0.1121   -1.5042 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9474   -0.3677   -1.0911 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8866   -1.4837   -0.1073 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4550   -1.7402    0.3061 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6086   -2.1261   -0.8612 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1684   -2.3898   -0.4704 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0381   -3.4889    0.5148 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6294   -3.7973    0.8713 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8247   -2.6941    1.4744 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6749   -1.6205    0.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   -0.5291    1.1146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4092   -0.7341    1.5662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4597   -1.5939    2.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238   -1.2801    0.4043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5601   -1.4415    0.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263   -1.9602   -0.2548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8412   -3.1914    0.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546   -3.0118    1.2954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0273   -4.3527    1.8686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7181   -5.1403    0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8904   -2.1946    0.9271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7070   -2.1891    2.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500   -0.8421    0.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4971   -0.0435    0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5630    1.1438    0.7254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4202    2.2337   -0.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4761    2.3567   -1.0197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0341    3.7728   -0.9992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1181    3.8669   -1.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8080    5.0466   -2.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9292    5.1170   -3.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4723    6.0572   -1.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5721    1.3726   -0.9097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3646    0.2854   -1.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9519    0.9547    0.4890 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1936    1.3973    0.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8887    1.3217    1.4826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9112    0.5506    2.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4087   -0.9911   -0.6044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0774   -1.4955   -1.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3185    4.9365   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8135    5.1755   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7128    4.7932   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4086    2.6530   -1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.8249   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578    3.5366    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6997    2.6645   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8767    2.8437   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7236    4.2365   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7941    1.4857    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0616    1.3121    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3086   -0.6368    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3376    0.2422   -0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4343    0.4913   -2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7410   -1.1434   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4195    0.5401   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542   -0.7458   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2804   -2.3985   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4523   -1.2965    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712   -0.7612    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4049   -2.4764    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9751   -3.0164   -1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5730   -1.3065   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134   -2.6402   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -1.4096   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545   -3.3152    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -4.3981    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931   -4.6650    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -4.0897   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810   -3.1256    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -2.4277    2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -0.0828    1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    0.2479    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    0.2845    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073   -1.3175    3.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853   -0.5159   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352   -2.2419    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6548   -2.1021   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436   -2.4792    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6115   -4.2329    2.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982   -4.8834    2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4810   -6.0777    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3892   -2.7248    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2090   -3.0237    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566   -0.3220    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7679    1.2302    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0309    2.2442   -2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3308    4.0623    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2767    4.5239   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9245    4.1998   -3.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8819    5.0781   -2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8857    6.0510   -3.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5013    1.8698   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9832   -0.4548   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9981   -0.1752    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7373    0.6682    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9872    2.4038    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6980    1.1014    3.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012   -0.0140   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058   -1.2006   -2.5484 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
  3  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  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
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 29 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 22  1  0  0  0  0
 43 31  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2 50  1  0  0  0  0
  2 51  1  0  0  0  0
  3 52  1  1  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  5 56  1  0  0  0  0
  5 57  1  0  0  0  0
  6 58  1  0  0  0  0
  6 59  1  0  0  0  0
  7 60  1  0  0  0  0
  7 61  1  0  0  0  0
  8 62  1  0  0  0  0
  8 63  1  0  0  0  0
  9 64  1  0  0  0  0
  9 65  1  0  0  0  0
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 31 92  1  1  0  0  0
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 34 94  1  0  0  0  0
 34 95  1  0  0  0  0
 37 96  1  0  0  0  0
 37 97  1  0  0  0  0
 37 98  1  0  0  0  0
 39 99  1  6  0  0  0
 40100  1  0  0  0  0
 41101  1  6  0  0  0
 42102  1  0  0  0  0
 43103  1  1  0  0  0
 44104  1  0  0  0  0
 45105  1  6  0  0  0
 46106  1  0  0  0  0
M  END

     RDKit          3D

106107  0  0  0  0  0  0  0  0999 V2000
   11.2573    4.6301   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2856    3.1285   -0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.7693   -0.2760 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7836    3.1047   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0112    1.4529    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2941    0.2487   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3849   -0.1121   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9474   -0.3677   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8866   -1.4837   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4550   -1.7402    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6086   -2.1261   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684   -2.3898   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381   -3.4889    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -3.7973    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247   -2.6941    1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749   -1.6205    0.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   -0.5291    1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -0.7341    1.5662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4597   -1.5939    2.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238   -1.2801    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -1.4415    0.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263   -1.9602   -0.2548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8412   -3.1914    0.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546   -3.0118    1.2954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0273   -4.3527    1.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181   -5.1403    0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8904   -2.1946    0.9271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7070   -2.1891    2.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500   -0.8421    0.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4971   -0.0435    0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5630    1.1438    0.7254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4202    2.2337   -0.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4761    2.3567   -1.0197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0341    3.7728   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1181    3.8669   -1.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8080    5.0466   -2.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117083D          

106107  0  0  0  0            999 V2000
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  -10.8857    6.0510   -3.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5013    1.8698   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9832   -0.4548   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9981   -0.1752    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7373    0.6682    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9872    2.4038    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6980    1.1014    3.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012   -0.0140   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058   -1.2006   -2.5484 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
  3  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  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
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
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 36 38  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
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 43 44  1  0  0  0  0
 29 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 22  1  0  0  0  0
 43 31  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2 50  1  0  0  0  0
  2 51  1  0  0  0  0
  3 52  1  1  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  5 56  1  0  0  0  0
  5 57  1  0  0  0  0
  6 58  1  0  0  0  0
  6 59  1  0  0  0  0
  7 60  1  0  0  0  0
  7 61  1  0  0  0  0
  8 62  1  0  0  0  0
  8 63  1  0  0  0  0
  9 64  1  0  0  0  0
  9 65  1  0  0  0  0
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 10 67  1  0  0  0  0
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 14 75  1  0  0  0  0
 15 76  1  0  0  0  0
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 33 93  1  6  0  0  0
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 34 95  1  0  0  0  0
 37 96  1  0  0  0  0
 37 97  1  0  0  0  0
 37 98  1  0  0  0  0
 39 99  1  6  0  0  0
 40100  1  0  0  0  0
 41101  1  6  0  0  0
 42102  1  0  0  0  0
 43103  1  1  0  0  0
 44104  1  0  0  0  0
 45105  1  6  0  0  0
 46106  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003304

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H60O14/c1-4-20(2)14-12-10-8-6-5-7-9-11-13-15-41-17-22(35)18-43-31-29(40)30(26(37)23(16-33)44-31)46-32-28(39)27(38)25(36)24(45-32)19-42-21(3)34/h20,22-33,35-40H,4-19H2,1-3H3/t20-,22+,23-,24-,25-,26-,27+,28-,29+,30+,31+,32-/m1/s1

> <INCHI_KEY>
YUBYYXLETACKQP-WQLQQKPPSA-N

> <FORMULA>
C32H60O14

> <MOLECULAR_WEIGHT>
668.818

> <EXACT_MASS>
668.398306612

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
73.54211772469628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-[(2S)-2-hydroxy-3-{[(12R)-12-methyltetradecyl]oxy}propoxy]-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
1.7601713610000023

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.442891364725035

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.93310985413411

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810906463289353

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
163.6776

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-[(2S)-2-hydroxy-3-{[(12R)-12-methyltetradecyl]oxy}propoxy]-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106107  0  0  0  0  0  0  0  0999 V2000
   11.2573    4.6301   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2856    3.1285   -0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.7693   -0.2760 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7836    3.1047   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0112    1.4529    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2941    0.2487   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3849   -0.1121   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9474   -0.3677   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8866   -1.4837   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4550   -1.7402    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6086   -2.1261   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684   -2.3898   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381   -3.4889    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -3.7973    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247   -2.6941    1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749   -1.6205    0.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   -0.5291    1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -0.7341    1.5662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4597   -1.5939    2.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238   -1.2801    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -1.4415    0.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263   -1.9602   -0.2548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8412   -3.1914    0.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546   -3.0118    1.2954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0273   -4.3527    1.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181   -5.1403    0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8904   -2.1946    0.9271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7070   -2.1891    2.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4202    2.2337   -0.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4761    2.3567   -1.0197 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -9.1181    3.8669   -1.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8080    5.0466   -2.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9292    5.1170   -3.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5721    1.3726   -0.9097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3646    0.2854   -1.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9519    0.9547    0.4890 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1936    1.3973    0.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8887    1.3217    1.4826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9112    0.5506    2.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4087   -0.9911   -0.6044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0774   -1.4955   -1.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3185    4.9365   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8135    5.1755   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7128    4.7932   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1245    2.8249   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578    3.5366    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6997    2.6645   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8767    2.8437   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7941    1.4857    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0616    1.3121    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3086   -0.6368    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3376    0.2422   -0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4343    0.4913   -2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7410   -1.1434   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4195    0.5401   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542   -0.7458   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2804   -2.3985   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4523   -1.2965    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712   -0.7612    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4049   -2.4764    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9751   -3.0164   -1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5730   -1.3065   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134   -2.6402   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -1.4096   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545   -3.3152    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -4.3981    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1454   -2.4277    2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9566   -0.3220    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0309    2.2442   -2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3308    4.0623    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2767    4.5239   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0012   -0.0140   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058   -1.2006   -2.5484 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
  3  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  1  0
 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
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 33 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 29 45  1  0
 45 46  1  0
 45 22  1  0
 43 31  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  1
  4 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 14 74  1  0
 14 75  1  0
 15 76  1  0
 15 77  1  0
 17 78  1  0
 17 79  1  0
 18 80  1  1
 19 81  1  0
 20 82  1  0
 20 83  1  0
 22 84  1  6
 24 85  1  1
 25 86  1  0
 25 87  1  0
 26 88  1  0
 27 89  1  6
 28 90  1  0
 29 91  1  1
 31 92  1  1
 33 93  1  6
 34 94  1  0
 34 95  1  0
 37 96  1  0
 37 97  1  0
 37 98  1  0
 39 99  1  6
 40100  1  0
 41101  1  6
 42102  1  0
 43103  1  1
 44104  1  0
 45105  1  6
 46106  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      11.257   4.630  -1.217  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.286   3.128  -0.971  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.989   2.769  -0.276  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.784   3.105  -1.081  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.011   1.453   0.405  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.294   0.249  -0.395  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.385  -0.112  -1.504  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.947  -0.368  -1.091  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.887  -1.484  -0.107  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.455  -1.740   0.306  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.609  -2.126  -0.861  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.168  -2.390  -0.470  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.038  -3.489   0.515  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.629  -3.797   0.871  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.825  -2.694   1.474  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.675  -1.621   0.644  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.005  -0.529   1.115  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.409  -0.734   1.566  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.460  -1.594   2.642  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.224  -1.280   0.404  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.560  -1.442   0.774  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.326  -1.960  -0.255  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.841  -3.191   0.176  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.655  -3.012   1.295  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.027  -4.353   1.869  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.718  -5.140   0.958  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.890  -2.195   0.927  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.707  -2.189   2.036  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.450  -0.842   0.497  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.497  -0.044   0.050  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.563   1.144   0.725  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.420   2.234  -0.142  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.476   2.357  -1.020  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.034   3.773  -0.999  0.00  0.00           C+0
HETATM   35  O   UNK     0      -9.118   3.867  -1.914  0.00  0.00           O+0
HETATM   36  C   UNK     0      -9.808   5.047  -2.099  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.929   5.117  -3.054  0.00  0.00           C+0
HETATM   38  O   UNK     0      -9.472   6.057  -1.448  0.00  0.00           O+0
HETATM   39  C   UNK     0      -8.572   1.373  -0.910  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.365   0.285  -1.767  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.952   0.955   0.489  0.00  0.00           C+0
HETATM   42  O   UNK     0     -10.194   1.397   0.886  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.889   1.322   1.483  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.911   0.551   2.619  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.409  -0.991  -0.604  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.077  -1.496  -1.730  0.00  0.00           O+0
HETATM   47  H   UNK     0      12.319   4.936  -1.388  0.00  0.00           H+0
HETATM   48  H   UNK     0      10.813   5.176  -0.349  0.00  0.00           H+0
HETATM   49  H   UNK     0      10.713   4.793  -2.159  0.00  0.00           H+0
HETATM   50  H   UNK     0      11.409   2.653  -1.951  0.00  0.00           H+0
HETATM   51  H   UNK     0      12.124   2.825  -0.324  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.958   3.537   0.594  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.700   2.664  -2.068  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.877   2.844  -0.463  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.724   4.237  -1.144  0.00  0.00           H+0
HETATM   56  H   UNK     0      10.794   1.486   1.228  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.062   1.312   0.976  0.00  0.00           H+0
HETATM   58  H   UNK     0      10.309  -0.637   0.319  0.00  0.00           H+0
HETATM   59  H   UNK     0      11.338   0.242  -0.803  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.434   0.491  -2.414  0.00  0.00           H+0
HETATM   61  H   UNK     0       9.741  -1.143  -1.861  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.420   0.540  -0.818  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.454  -0.746  -2.036  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.280  -2.398  -0.623  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.452  -1.297   0.825  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.071  -0.761   0.691  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.405  -2.476   1.121  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.975  -3.016  -1.398  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.573  -1.307  -1.637  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.613  -2.640  -1.374  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.787  -1.410  -0.107  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.654  -3.315   1.449  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.518  -4.398   0.067  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.593  -4.665   1.578  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.091  -4.090  -0.081  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.781  -3.126   1.612  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.145  -2.428   2.503  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.634  -0.083   1.936  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.032   0.248   0.302  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.802   0.285   1.831  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.207  -1.317   3.245  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.185  -0.516  -0.400  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.835  -2.242   0.070  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.655  -2.102  -1.116  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.044  -2.479   2.054  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.612  -4.233   2.812  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.098  -4.883   2.152  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.481  -6.078   1.124  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.389  -2.725   0.083  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.209  -3.024   2.162  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.957  -0.322   1.336  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.768   1.230   1.484  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.031   2.244  -2.055  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.331   4.062   0.027  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.277   4.524  -1.333  0.00  0.00           H+0
HETATM   96  H   UNK     0     -10.925   4.200  -3.699  0.00  0.00           H+0
HETATM   97  H   UNK     0     -11.882   5.078  -2.490  0.00  0.00           H+0
HETATM   98  H   UNK     0     -10.886   6.051  -3.680  0.00  0.00           H+0
HETATM   99  H   UNK     0      -9.501   1.870  -1.325  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.983  -0.455  -1.577  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.998  -0.175   0.465  0.00  0.00           H+0
HETATM  102  H   UNK     0     -10.737   0.668   1.280  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.987   2.404   1.723  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.698   1.101   3.399  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.001  -0.014  -0.914  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.606  -1.201  -2.548  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3   50   51                                             
CONECT    3    2    4    5   52                                             
CONECT    4    3   53   54   55                                             
CONECT    5    3    6   56   57                                             
CONECT    6    5    7   58   59                                             
CONECT    7    6    8   60   61                                             
CONECT    8    7    9   62   63                                             
CONECT    9    8   10   64   65                                             
CONECT   10    9   11   66   67                                             
CONECT   11   10   12   68   69                                             
CONECT   12   11   13   70   71                                             
CONECT   13   12   14   72   73                                             
CONECT   14   13   15   74   75                                             
CONECT   15   14   16   76   77                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   78   79                                             
CONECT   18   17   19   20   80                                             
CONECT   19   18   81                                                       
CONECT   20   18   21   82   83                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   45   84                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   27   85                                             
CONECT   25   24   26   86   87                                             
CONECT   26   25   88                                                       
CONECT   27   24   28   29   89                                             
CONECT   28   27   90                                                       
CONECT   29   27   30   45   91                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   43   92                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   39   93                                             
CONECT   34   33   35   94   95                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   96   97   98                                             
CONECT   38   36                                                            
CONECT   39   33   40   41   99                                             
CONECT   40   39  100                                                       
CONECT   41   39   42   43  101                                             
CONECT   42   41  102                                                       
CONECT   43   41   44   31  103                                             
CONECT   44   43  104                                                       
CONECT   45   29   46   22  105                                             
CONECT   46   45  106                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    2                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    7                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   11                                                            
CONECT   70   12                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   13                                                            
CONECT   74   14                                                            
CONECT   75   14                                                            
CONECT   76   15                                                            
CONECT   77   15                                                            
CONECT   78   17                                                            
CONECT   79   17                                                            
CONECT   80   18                                                            
CONECT   81   19                                                            
CONECT   82   20                                                            
CONECT   83   20                                                            
CONECT   84   22                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   25                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   31                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   34                                                            
CONECT   96   37                                                            
CONECT   97   37                                                            
CONECT   98   37                                                            
CONECT   99   39                                                            
CONECT  100   40                                                            
CONECT  101   41                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
CONECT  104   44                                                            
CONECT  105   45                                                            
CONECT  106   46                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  214    0
END

RDKit          3D

106107  0  0  0  0  0  0  0  0999 V2000
   11.2573    4.6301   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2856    3.1285   -0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.7693   -0.2760 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7836    3.1047   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0112    1.4529    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2941    0.2487   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3849   -0.1121   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9474   -0.3677   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8866   -1.4837   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4550   -1.7402    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6086   -2.1261   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684   -2.3898   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381   -3.4889    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -3.7973    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247   -2.6941    1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749   -1.6205    0.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   -0.5291    1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -0.7341    1.5662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4597   -1.5939    2.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238   -1.2801    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -1.4415    0.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263   -1.9602   -0.2548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8412   -3.1914    0.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546   -3.0118    1.2954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0273   -4.3527    1.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181   -5.1403    0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8904   -2.1946    0.9271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7070   -2.1891    2.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500   -0.8421    0.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4971   -0.0435    0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5630    1.1438    0.7254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4202    2.2337   -0.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4761    2.3567   -1.0197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0341    3.7728   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1181    3.8669   -1.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8080    5.0466   -2.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9292    5.1170   -3.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4723    6.0572   -1.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5721    1.3726   -0.9097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3646    0.2854   -1.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9519    0.9547    0.4890 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1936    1.3973    0.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8887    1.3217    1.4826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9112    0.5506    2.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4087   -0.9911   -0.6044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0774   -1.4955   -1.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3185    4.9365   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8135    5.1755   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7128    4.7932   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7941    1.4857    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3086   -0.6368    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5175   -4.3981    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931   -4.6650    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -4.0897   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6342   -0.0828    1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    0.2479    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    0.2845    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073   -1.3175    3.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853   -0.5159   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352   -2.2419    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6548   -2.1021   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436   -2.4792    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6115   -4.2329    2.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982   -4.8834    2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4810   -6.0777    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3892   -2.7248    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2090   -3.0237    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566   -0.3220    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7679    1.2302    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0309    2.2442   -2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3308    4.0623    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2767    4.5239   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9245    4.1998   -3.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8819    5.0781   -2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8857    6.0510   -3.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5013    1.8698   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9832   -0.4548   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9981   -0.1752    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0012   -0.0140   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058   -1.2006   -2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
[(2R,3S,4S,5R)-6-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-{2-hydroxy-3-[(12-methyltetradecyl)oxy]propoxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetic acid	Generator

Chemical Formula

Not Available

Average Mass

Not Available

Monoisotopic Mass

Not Available

IUPAC Name

[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-[(2S)-2-hydroxy-3-{[(12R)-12-methyltetradecyl]oxy}propoxy]-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Traditional Name

[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-[(2S)-2-hydroxy-3-{[(12R)-12-methyltetradecyl]oxy}propoxy]-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C32H60O14/c1-4-20(2)14-12-10-8-6-5-7-9-11-13-15-41-17-22(35)18-43-31-29(40)30(26(37)23(16-33)44-31)46-32-28(39)27(38)25(36)24(45-32)19-42-21(3)34/h20,22-33,35-40H,4-19H2,1-3H3/t20?,22?,23-,24-,25-,26-,27+,28-,29+,30+,31+,32?/m1/s1

InChI Key

YUBYYXLETACKQP-WQLQQKPPSA-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
Microbacterium sp.	NPAtlas	10843572

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	2.47	ALOGPS
logP	1.76	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	163.68 m³·mol⁻¹	ChemAxon
Polarizability	73.54 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA009914

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445173

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585839

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for GGL 3 (NP0003304)

MOL for NP0003304 (GGL 3)

3D MOL for NP0003304 (GGL 3)

3D SDF for NP0003304 (GGL 3)

3D-SDF for NP0003304 (GGL 3)

PDB for NP0003304 (GGL 3)

3D PDB for NP0003304 (GGL 3)

SMILES for NP0003304 (GGL 3)

INCHI for NP0003304 (GGL 3)

Structure for NP0003304 (GGL 3)

3D Structure for NP0003304 (GGL 3)