NP-MRD: Showing NP-Card for Aquastatin C (NP0009624)

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Record Information

Version

2.0

Created at

2021-01-05 19:14:22 UTC

Updated at

2021-07-15 17:03:48 UTC

NP-MRD ID

NP0009624

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aquastatin C

Provided By

NPAtlas

Description

Methyl 2-hydroxy-6-pentadecyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Aquastatin C is found in Sporothrix. Aquastatin C was first documented in 2011 (PMID: 21139622). Based on a literature review very few articles have been published on methyl 2-hydroxy-6-pentadecyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120333D          

 86 87  0  0  0  0            999 V2000
    9.6799    2.3905   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976    1.2087    0.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7195    1.1912    1.6298 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2282    1.1332    1.7546 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7244   -0.1238    1.0874 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2321   -0.2637    1.1680 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4656    0.8465    0.5251 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7456    1.0015   -0.9426 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4063   -0.2296   -1.7318 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9336   -0.6060   -1.6147 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0783    0.5063   -2.1205 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6265    0.1263   -2.0162 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1942   -0.1602   -0.6000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2850   -0.5060   -0.6706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8566   -0.8166    0.6747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2887   -1.1727    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434   -0.1666    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -0.3817    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4745    0.6671    0.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8529    0.6098    0.6339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2205    1.4273   -0.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5475    1.5772   -0.6600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9169    3.0165   -1.0331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2276    3.3955   -2.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4663    1.0197    0.3722 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7432    1.5131    0.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9621    1.3599    1.7536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0589    2.7343    1.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5170    0.9688    1.9352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4932   -0.1636    2.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -1.6498    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133   -2.6830   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692   -3.9053   -0.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687   -2.4378    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -3.4719   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -3.3151    0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870   -4.8023   -0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -5.7938   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0676    2.0318   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5119    3.0016   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1327    3.0913    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0269    0.2497   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3210    1.3158    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0970    2.1173    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1670    0.3115    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9556    1.0628    2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7473    2.0548    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1630   -0.9762    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603   -0.1726    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562   -0.2613    2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719   -1.2520    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    0.6561    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7562    1.8000    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8432    1.1768   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    1.8470   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341   -0.0551   -2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -1.1182   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -0.8205   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961   -1.5354   -2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    0.7320   -3.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930    1.4359   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488    1.0049   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047   -0.7331   -2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -1.0531   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    0.6992    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270   -1.2574   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    0.4325   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    0.1977    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736   -1.4767    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349    0.8329    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1747   -0.4073    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7635    0.9998   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0083    3.0350   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8069    3.7082   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5482    2.7438   -2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5121   -0.0898    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3593    0.8417   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6167    0.8601    2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9632    3.0850    1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8997    1.7372    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4857   -0.9641    2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0056   -1.8976    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435   -4.7705   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091   -5.4741   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -6.0819   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -6.7089    0.0032 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  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 16  1  0  0  0  0
 29 20  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 58  1  0  0  0  0
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 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
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 12 63  1  0  0  0  0
 13 64  1  0  0  0  0
 13 65  1  0  0  0  0
 14 66  1  0  0  0  0
 14 67  1  0  0  0  0
 15 68  1  0  0  0  0
 15 69  1  0  0  0  0
 17 70  1  0  0  0  0
 20 71  1  6  0  0  0
 22 72  1  6  0  0  0
 23 73  1  0  0  0  0
 23 74  1  0  0  0  0
 24 75  1  0  0  0  0
 25 76  1  1  0  0  0
 26 77  1  0  0  0  0
 27 78  1  1  0  0  0
 28 79  1  0  0  0  0
 29 80  1  1  0  0  0
 30 81  1  0  0  0  0
 31 82  1  0  0  0  0
 33 83  1  0  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
M  END

     RDKit          3D

 86 87  0  0  0  0  0  0  0  0999 V2000
    9.6799    2.3905   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976    1.2087    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7195    1.1912    1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2282    1.1332    1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7244   -0.1238    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321   -0.2637    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656    0.8465    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.0015   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063   -0.2296   -1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -0.6060   -1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    0.5063   -2.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.1263   -2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942   -0.1602   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -0.5060   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -0.8166    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887   -1.1727    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434   -0.1666    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -0.3817    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4745    0.6671    0.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8529    0.6098    0.6339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2205    1.4273   -0.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5475    1.5772   -0.6600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9169    3.0165   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2276    3.3955   -2.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4663    1.0197    0.3722 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7432    1.5131    0.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9621    1.3599    1.7536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0589    2.7343    1.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5170    0.9688    1.9352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4932   -0.1636    2.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -1.6498    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133   -2.6830   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692   -3.9053   -0.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687   -2.4378    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -3.4719   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -3.3151    0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870   -4.8023   -0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -5.7938   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0676    2.0318   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5119    3.0016   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1327    3.0913    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0269    0.2497   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3210    1.3158    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0970    2.1173    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1670    0.3115    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9556    1.0628    2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7473    2.0548    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1630   -0.9762    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603   -0.1726    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562   -0.2613    2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719   -1.2520    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    0.6561    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7562    1.8000    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8432    1.1768   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    1.8470   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341   -0.0551   -2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -1.1182   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -0.8205   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961   -1.5354   -2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    0.7320   -3.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930    1.4359   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488    1.0049   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047   -0.7331   -2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -1.0531   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    0.6992    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270   -1.2574   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    0.4325   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    0.1977    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736   -1.4767    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349    0.8329    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1747   -0.4073    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7635    0.9998   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0083    3.0350   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8069    3.7082   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5482    2.7438   -2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5121   -0.0898    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3593    0.8417   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6167    0.8601    2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9632    3.0850    1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8997    1.7372    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4857   -0.9641    2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0056   -1.8976    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435   -4.7705   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091   -5.4741   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -6.0819   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -6.7089    0.0032 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 34 16  1  0
 29 20  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 17 70  1  0
 20 71  1  6
 22 72  1  6
 23 73  1  0
 23 74  1  0
 24 75  1  0
 25 76  1  1
 26 77  1  0
 27 78  1  1
 28 79  1  0
 29 80  1  1
 30 81  1  0
 31 82  1  0
 33 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
M  END


  Mrv1652307012120333D          

 86 87  0  0  0  0            999 V2000
    9.6799    2.3905   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976    1.2087    0.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7195    1.1912    1.6298 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2282    1.1332    1.7546 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7244   -0.1238    1.0874 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2321   -0.2637    1.1680 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4656    0.8465    0.5251 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7456    1.0015   -0.9426 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4063   -0.2296   -1.7318 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9336   -0.6060   -1.6147 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0783    0.5063   -2.1205 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6265    0.1263   -2.0162 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1942   -0.1602   -0.6000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2850   -0.5060   -0.6706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8566   -0.8166    0.6747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2887   -1.1727    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434   -0.1666    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -0.3817    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4745    0.6671    0.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8529    0.6098    0.6339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2205    1.4273   -0.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5475    1.5772   -0.6600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9169    3.0165   -1.0331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2276    3.3955   -2.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4663    1.0197    0.3722 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7432    1.5131    0.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9621    1.3599    1.7536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0589    2.7343    1.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5170    0.9688    1.9352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4932   -0.1636    2.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -1.6498    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133   -2.6830   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692   -3.9053   -0.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687   -2.4378    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -3.4719   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -3.3151    0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870   -4.8023   -0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -5.7938   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0676    2.0318   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5119    3.0016   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1327    3.0913    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0269    0.2497   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3210    1.3158    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0970    2.1173    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1670    0.3115    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9556    1.0628    2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7473    2.0548    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1630   -0.9762    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603   -0.1726    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562   -0.2613    2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719   -1.2520    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    0.6561    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7562    1.8000    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8432    1.1768   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    1.8470   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341   -0.0551   -2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -1.1182   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -0.8205   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961   -1.5354   -2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    0.7320   -3.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930    1.4359   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488    1.0049   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047   -0.7331   -2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -1.0531   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    0.6992    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270   -1.2574   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    0.4325   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    0.1977    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736   -1.4767    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349    0.8329    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1747   -0.4073    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7635    0.9998   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0083    3.0350   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8069    3.7082   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5482    2.7438   -2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5121   -0.0898    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3593    0.8417   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6167    0.8601    2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9632    3.0850    1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8997    1.7372    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4857   -0.9641    2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0056   -1.8976    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435   -4.7705   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091   -5.4741   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -6.0819   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -6.7089    0.0032 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  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 16  1  0  0  0  0
 29 20  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 12 62  1  0  0  0  0
 12 63  1  0  0  0  0
 13 64  1  0  0  0  0
 13 65  1  0  0  0  0
 14 66  1  0  0  0  0
 14 67  1  0  0  0  0
 15 68  1  0  0  0  0
 15 69  1  0  0  0  0
 17 70  1  0  0  0  0
 20 71  1  6  0  0  0
 22 72  1  6  0  0  0
 23 73  1  0  0  0  0
 23 74  1  0  0  0  0
 24 75  1  0  0  0  0
 25 76  1  1  0  0  0
 26 77  1  0  0  0  0
 27 78  1  1  0  0  0
 28 79  1  0  0  0  0
 29 80  1  1  0  0  0
 30 81  1  0  0  0  0
 31 82  1  0  0  0  0
 33 83  1  0  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009624

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)OC([H])([H])[H])C(=C([H])C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[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])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(18-22(31)24(20)28(35)36-2)37-29-27(34)26(33)25(32)23(19-30)38-29/h17-18,23,25-27,29-34H,3-16,19H2,1-2H3/t23-,25+,26+,27-,29-/m1/s1

> <INCHI_KEY>
IEOWNZSZBOOCHK-UIGAIOKKSA-N

> <FORMULA>
C29H48O9

> <MOLECULAR_WEIGHT>
540.694

> <EXACT_MASS>
540.329833126

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.676376716834014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-hydroxy-6-pentadecyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
6.488906742666665

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201359998444591

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.693487572967106

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437263552

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
143.6447

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-hydroxy-6-pentadecyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 87  0  0  0  0  0  0  0  0999 V2000
    9.6799    2.3905   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976    1.2087    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7195    1.1912    1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2282    1.1332    1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7244   -0.1238    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321   -0.2637    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656    0.8465    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.0015   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063   -0.2296   -1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -0.6060   -1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    0.5063   -2.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.1263   -2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942   -0.1602   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -0.5060   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -0.8166    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887   -1.1727    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2205    1.4273   -0.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5475    1.5772   -0.6600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9169    3.0165   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2276    3.3955   -2.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7432    1.5131    0.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9621    1.3599    1.7536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0589    2.7343    1.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5170    0.9688    1.9352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4932   -0.1636    2.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -1.6498    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133   -2.6830   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692   -3.9053   -0.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687   -2.4378    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -3.4719   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -3.3151    0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870   -4.8023   -0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -5.7938   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0676    2.0318   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5119    3.0016   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1327    3.0913    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0269    0.2497   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3210    1.3158    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0970    2.1173    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1670    0.3115    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9556    1.0628    2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7473    2.0548    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1630   -0.9762    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603   -0.1726    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562   -0.2613    2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719   -1.2520    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    0.6561    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7562    1.8000    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8432    1.1768   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    1.8470   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341   -0.0551   -2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -1.1182   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -0.8205   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961   -1.5354   -2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    0.7320   -3.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930    1.4359   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488    1.0049   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047   -0.7331   -2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -1.0531   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    0.6992    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270   -1.2574   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    0.4325   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    0.1977    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736   -1.4767    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349    0.8329    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1747   -0.4073    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7635    0.9998   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0083    3.0350   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8069    3.7082   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5482    2.7438   -2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5121   -0.0898    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3593    0.8417   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6167    0.8601    2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9632    3.0850    1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8997    1.7372    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4857   -0.9641    2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0056   -1.8976    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435   -4.7705   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091   -5.4741   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -6.0819   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -6.7089    0.0032 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 34 16  1  0
 29 20  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
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 10 59  1  0
 11 60  1  0
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 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 17 70  1  0
 20 71  1  6
 22 72  1  6
 23 73  1  0
 23 74  1  0
 24 75  1  0
 25 76  1  1
 26 77  1  0
 27 78  1  1
 28 79  1  0
 29 80  1  1
 30 81  1  0
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 33 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  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       9.680   2.390  -0.561  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.198   1.209   0.212  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.720   1.191   1.630  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.228   1.133   1.755  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.724  -0.124   1.087  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.232  -0.264   1.168  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.466   0.847   0.525  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.746   1.002  -0.943  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.406  -0.230  -1.732  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.934  -0.606  -1.615  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.078   0.506  -2.120  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.627   0.126  -2.016  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.194  -0.160  -0.600  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.285  -0.506  -0.671  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.857  -0.817   0.675  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.289  -1.173   0.520  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.243  -0.167   0.716  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.603  -0.382   0.545  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.474   0.667   0.758  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.853   0.610   0.634  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.221   1.427  -0.415  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.547   1.577  -0.660  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.917   3.017  -1.033  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.228   3.396  -2.180  0.00  0.00           O+0
HETATM   25  C   UNK     0      -9.466   1.020   0.372  0.00  0.00           C+0
HETATM   26  O   UNK     0     -10.743   1.513   0.161  0.00  0.00           O+0
HETATM   27  C   UNK     0      -8.962   1.360   1.754  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.059   2.734   1.921  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.517   0.969   1.935  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.493  -0.164   2.746  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.955  -1.650   0.170  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.013  -2.683  -0.034  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.469  -3.905  -0.406  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.669  -2.438   0.145  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.658  -3.472  -0.019  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.421  -3.315   0.131  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.987  -4.802  -0.377  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.995  -5.794  -0.533  0.00  0.00           C+0
HETATM   39  H   UNK     0       9.068   2.032  -1.391  0.00  0.00           H+0
HETATM   40  H   UNK     0      10.512   3.002  -1.001  0.00  0.00           H+0
HETATM   41  H   UNK     0       9.133   3.091   0.115  0.00  0.00           H+0
HETATM   42  H   UNK     0      10.027   0.250  -0.310  0.00  0.00           H+0
HETATM   43  H   UNK     0      11.321   1.316   0.258  0.00  0.00           H+0
HETATM   44  H   UNK     0      10.097   2.117   2.134  0.00  0.00           H+0
HETATM   45  H   UNK     0      10.167   0.312   2.132  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.956   1.063   2.822  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.747   2.055   1.366  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.163  -0.976   1.641  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.060  -0.173   0.026  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.956  -0.261   2.254  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.972  -1.252   0.729  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.397   0.656   0.672  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.756   1.800   1.022  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.843   1.177  -1.112  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.180   1.847  -1.336  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.634  -0.055  -2.789  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.975  -1.118  -1.407  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.696  -0.821  -0.542  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.796  -1.535  -2.196  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.320   0.732  -3.181  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.193   1.436  -1.502  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.049   1.005  -2.428  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.405  -0.733  -2.690  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.750  -1.053  -0.228  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.410   0.699   0.038  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.427  -1.257  -1.446  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.761   0.433  -1.102  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.849   0.198   1.224  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.274  -1.477   1.312  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.935   0.833   1.014  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.175  -0.407   0.368  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.764   1.000  -1.611  0.00  0.00           H+0
HETATM   73  H   UNK     0     -10.008   3.035  -1.319  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.807   3.708  -0.195  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.548   2.744  -2.467  0.00  0.00           H+0
HETATM   76  H   UNK     0      -9.512  -0.090   0.214  0.00  0.00           H+0
HETATM   77  H   UNK     0     -11.359   0.842  -0.232  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.617   0.860   2.490  0.00  0.00           H+0
HETATM   79  H   UNK     0      -9.963   3.085   1.881  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.900   1.737   2.439  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.486  -0.964   2.162  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.006  -1.898   0.014  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.144  -4.771  -0.615  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.009  -5.474  -0.151  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.965  -6.082  -1.605  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.381  -6.709   0.003  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   42   43                                             
CONECT    3    2    4   44   45                                             
CONECT    4    3    5   46   47                                             
CONECT    5    4    6   48   49                                             
CONECT    6    5    7   50   51                                             
CONECT    7    6    8   52   53                                             
CONECT    8    7    9   54   55                                             
CONECT    9    8   10   56   57                                             
CONECT   10    9   11   58   59                                             
CONECT   11   10   12   60   61                                             
CONECT   12   11   13   62   63                                             
CONECT   13   12   14   64   65                                             
CONECT   14   13   15   66   67                                             
CONECT   15   14   16   68   69                                             
CONECT   16   15   17   34                                                  
CONECT   17   16   18   70                                                  
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   29   71                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   25   72                                             
CONECT   23   22   24   73   74                                             
CONECT   24   23   75                                                       
CONECT   25   22   26   27   76                                             
CONECT   26   25   77                                                       
CONECT   27   25   28   29   78                                             
CONECT   28   27   79                                                       
CONECT   29   27   30   20   80                                             
CONECT   30   29   81                                                       
CONECT   31   18   32   82                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   83                                                       
CONECT   34   32   35   16                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   84   85   86                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   17                                                            
CONECT   71   20                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   33                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  174    0
END

RDKit          3D

86 87  0  0  0  0  0  0  0  0999 V2000
    9.6799    2.3905   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976    1.2087    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7195    1.1912    1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2282    1.1332    1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7244   -0.1238    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321   -0.2637    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656    0.8465    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.0015   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063   -0.2296   -1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -0.6060   -1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    0.5063   -2.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.1263   -2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942   -0.1602   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -0.5060   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -0.8166    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887   -1.1727    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434   -0.1666    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -0.3817    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4745    0.6671    0.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8529    0.6098    0.6339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2205    1.4273   -0.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5475    1.5772   -0.6600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9169    3.0165   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2276    3.3955   -2.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4663    1.0197    0.3722 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7432    1.5131    0.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9621    1.3599    1.7536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0589    2.7343    1.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5170    0.9688    1.9352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4932   -0.1636    2.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -1.6498    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133   -2.6830   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692   -3.9053   -0.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687   -2.4378    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -3.4719   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -3.3151    0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870   -4.8023   -0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -5.7938   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0676    2.0318   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5119    3.0016   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1327    3.0913    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0269    0.2497   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3210    1.3158    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0970    2.1173    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1670    0.3115    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9556    1.0628    2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3971    0.6561    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7562    1.8000    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8432    1.1768   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    1.8470   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341   -0.0551   -2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -1.1182   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -0.8205   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961   -1.5354   -2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    0.7320   -3.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930    1.4359   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488    1.0049   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047   -0.7331   -2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -1.0531   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    0.6992    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270   -1.2574   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    0.4325   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    0.1977    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736   -1.4767    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349    0.8329    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1747   -0.4073    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7635    0.9998   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0083    3.0350   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8069    3.7082   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5482    2.7438   -2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5121   -0.0898    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3593    0.8417   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6167    0.8601    2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9632    3.0850    1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8997    1.7372    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4857   -0.9641    2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0056   -1.8976    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435   -4.7705   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091   -5.4741   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -6.0819   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -6.7089    0.0032 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  1  0
 12 13  1  0
 13 14  1  0
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 37 38  1  0
 34 16  1  0
 29 20  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
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 25 76  1  1
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 33 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 2-hydroxy-6-pentadecyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid	Generator

Chemical Formula

C₂₉H₄₈O₉

Average Mass

540.6940 Da

Monoisotopic Mass

540.32983 Da

IUPAC Name

methyl 2-hydroxy-6-pentadecyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

Traditional Name

methyl 2-hydroxy-6-pentadecyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)=CC(O)=C1C(=O)OC

InChI Identifier

InChI=1S/C29H48O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(18-22(31)24(20)28(35)36-2)37-29-27(34)26(33)25(32)23(19-30)38-29/h17-18,23,25-27,29-34H,3-16,19H2,1-2H3/t23-,25+,26+,27-,29-/m1/s1

InChI Key

IEOWNZSZBOOCHK-UIGAIOKKSA-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
Sporothrix	NPAtlas	21139622

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-hydroxybenzoic acid ester
O-glycosyl compound
Benzoate ester
Salicylic acid or derivatives
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Sugar acid
Monocyclic benzene moiety
Oxane
Benzenoid
Monosaccharide
Methyl ester
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Primary alcohol
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.21	ALOGPS
logP	6.49	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.69	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	143.64 m³·mol⁻¹	ChemAxon
Polarizability	61.68 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

NPA015842

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441375

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

51350336

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kwon YJ, Sohn MJ, Kim WG: Aquastatin C, a new glycoaromatic derivative from Sporothrix sp. FN611. J Antibiot (Tokyo). 2011 Feb;64(2):213-6. doi: 10.1038/ja.2010.156. Epub 2010 Dec 8. [PubMed:21139622 ]

Showing NP-Card for Aquastatin C (NP0009624)

MOL for NP0009624 (Aquastatin C)

3D MOL for NP0009624 (Aquastatin C)

3D SDF for NP0009624 (Aquastatin C)

3D-SDF for NP0009624 (Aquastatin C)

PDB for NP0009624 (Aquastatin C)

3D PDB for NP0009624 (Aquastatin C)

SMILES for NP0009624 (Aquastatin C)

INCHI for NP0009624 (Aquastatin C)

Structure for NP0009624 (Aquastatin C)

3D Structure for NP0009624 (Aquastatin C)