MiMeDB: Showing metabocard for PGL K6 (MMDBc0006001)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:23:33 UTC

Update Date

2022-08-31 06:24:45 UTC

Metabolite ID

MMDBc0006001

Metabolite Identification

Common Name

PGL K6

Description

PGL K6 belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review very few articles have been published on PGL K6.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152101232D          

107111  0  0  1  0            999 V2000
    4.1250    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    9.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287    9.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   17.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   15.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2000   17.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   14.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2000   18.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   15.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7250   14.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   13.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    9.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    9.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   10.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7250   17.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625   16.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   15.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3750   17.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   13.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   10.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375   18.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375   16.7131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4875   16.7131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0125   15.2842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9625   18.1421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5375   13.8552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9000   15.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   14.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   13.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4875   15.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0125   13.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    9.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   12.4263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6625   15.2842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1875   13.8552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7250   18.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000   17.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   15.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    9.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3750   18.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   14.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000   14.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   13.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   11.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9625   16.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   15.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   14.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   13.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    9.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   11.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2500   14.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   13.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    9.5684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    9.5684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    8.1395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   17.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   15.9987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7875   18.1421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   14.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   10.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   11.7118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500   18.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    8.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500   15.9987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   16.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   15.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500   17.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   13.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   15.9987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   14.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   13.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   15.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   13.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   12.4263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   11.7118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   14.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   13.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  2  0  0  0  0
 33  4  1  0  0  0  0
 33 24  1  0  0  0  0
 34  5  1  0  0  0  0
 34 22  1  0  0  0  0
 35  6  1  0  0  0  0
 35 23  1  0  0  0  0
 36  7  1  0  0  0  0
 37  8  1  0  0  0  0
 38  9  1  0  0  0  0
 39 10  1  0  0  0  0
 40 26  2  0  0  0  0
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 40 30  1  0  0  0  0
 41 28  2  0  0  0  0
 41 29  1  0  0  0  0
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 42 31  1  0  0  0  0
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 43 31  1  0  0  0  0
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 51 47  1  0  0  0  0
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 53 50  1  0  0  0  0
 54 51  1  0  0  0  0
 55 52  1  0  0  0  0
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 57 34  1  0  0  0  0
 58 35  1  0  0  0  0
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 47 63  1  1  0  0  0
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 67 11  1  0  0  0  0
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 68 12  1  0  0  0  0
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 69 13  1  0  0  0  0
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M  END


  Mrv1652305152101232D          

107111  0  0  1  0            999 V2000
    4.1250    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    9.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287    9.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   17.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   15.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2000   17.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   14.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2000   18.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   15.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7250   14.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   13.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    9.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    9.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   10.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7250   17.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625   16.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   15.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3750   17.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   13.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   10.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375   18.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375   16.7131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0006001

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(CCCCC([H])(C)C([H])(CC)OC)(CC([H])(CC1=CC=C(O[C@@]2([H])OC([H])(C)[C@@]([H])(OC)C([H])(O[C@@]3([H])OC([H])(C)[C@@]([H])(O)C([H])(O[C@@]4([H])OC([H])(C)[C@]([H])(O)C([H])(O[C@@]5([H])CC([H])(O)[C@]([H])(OC)C([H])(C)O5)C4([H])OC)C3([H])OC)C2([H])OC)C=C1)OC(=O)C([H])(C)CCC)OC(=O)C([H])(C)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C61H104O21/c1-17-22-34(5)57(65)77-42(25-21-20-24-33(4)45(19-3)67-11)31-43(78-58(66)35(6)23-18-2)30-40-26-28-41(29-27-40)79-59-56(72-16)53(50(69-13)39(10)76-59)82-61-55(71-15)52(48(64)37(8)75-61)81-60-54(70-14)51(47(63)36(7)74-60)80-46-32-44(62)49(68-12)38(9)73-46/h26-29,33-39,42-56,59-64H,17-25,30-32H2,1-16H3/t33?,34?,35?,36?,37?,38?,39?,42?,43?,44?,45?,46-,47-,48+,49+,50+,51?,52?,53?,54?,55?,56?,59+,60+,61+/m0/s1

> <INCHI_KEY>
BAURFOKBHKXORK-NWZWPWFOSA-N

> <FORMULA>
C61H104O21

> <MOLECULAR_WEIGHT>
1173.482

> <EXACT_MASS>
1172.707010369

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
186

> <JCHEM_AVERAGE_POLARIZABILITY>
132.06186671318898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-{[(2R,5R)-4-{[(2R,5R)-5-hydroxy-4-{[(2R,5S)-5-hydroxy-4-{[(2S,5S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-3-methoxy-6-methyloxan-2-yl]oxy}-3-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
9.719412090666665

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.343690243625911

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.792261992102805

> <JCHEM_PKA_STRONGEST_BASIC>
-3.256466373326182

> <JCHEM_POLAR_SURFACE_AREA>
242.50999999999993

> <JCHEM_REFRACTIVITY>
298.4434

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-{[(2R,5R)-4-{[(2R,5R)-5-hydroxy-4-{[(2R,5S)-5-hydroxy-4-{[(2S,5S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-3-methoxy-6-methyloxan-2-yl]oxy}-3-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       7.700  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  12.526   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.320  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.010  17.861   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.027  17.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540  16.527   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -15.400  32.532   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.780  29.864   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -24.640  32.532   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.160  27.197   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.010  12.526   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -24.640  35.199   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.470  28.530   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -20.020  27.197   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -15.400  24.529   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.470  20.528   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.930  15.194   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.550  15.194   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.930  17.861   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.390  17.861   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.390  15.194   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.770  15.194   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.700  16.527   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.620  19.195   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.310  23.196   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.310  20.528   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.850  23.196   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.850  20.528   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.000  21.862   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.310  20.528   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -20.020  32.532   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.240  16.527   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.620  16.527   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.000  16.527   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -16.170  31.198   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.550  28.530   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -23.100  32.532   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.930  25.863   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.540  21.862   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.620  21.862   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.080  19.195   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.770  20.528   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -20.790  33.865   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.010  15.194   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -20.790  31.198   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -17.710  31.198   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.090  28.530   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -22.330  33.865   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.470  25.863   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -18.480  29.864   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -13.860  27.197   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.240  24.529   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -17.710  28.530   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -13.090  25.863   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.470  23.196   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.080  16.527   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.770  17.861   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.930  23.196   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -16.170  28.530   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -11.550  25.863   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -20.020  35.199   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -18.480  32.532   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -13.860  29.864   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       2.310  15.194   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       2.016  16.956   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       9.240  13.860   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -23.100  35.199   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -9.240  27.197   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -18.480  27.197   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -13.860  24.529   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -9.240  21.862   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -22.330  31.198   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -15.400  29.864   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -10.780  27.197   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -6.160  24.529   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       2.310  17.861   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -0.000  19.195   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -6.160  21.862   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0     -20.020  29.864   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0     -15.400  27.197   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0     -10.780  24.529   0.000  0.00  0.00           O+0
HETATM   83  H   UNK     0       8.470  17.861   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.850  17.861   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.770  15.194   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0     -16.940  32.532   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0     -12.320  29.864   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0     -23.870  33.865   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.700  27.197   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.850  20.528   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.540  21.862   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0     -21.560  35.199   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      10.780  16.527   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0     -21.560  29.864   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0     -19.250  31.198   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0     -14.630  28.530   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0     -21.560  32.532   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0     -10.010  25.863   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0     -16.940  29.864   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0     -12.320  27.197   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.700  24.529   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0     -19.250  28.530   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0     -14.630  25.863   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0     -10.010  23.196   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.700  21.862   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0     -16.940  27.197   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0     -12.320  24.529   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7   36                                                            
CONECT    8   37                                                            
CONECT    9   38                                                            
CONECT   10   39                                                            
CONECT   11   67                                                            
CONECT   12   68                                                            
CONECT   13   69                                                            
CONECT   14   70                                                            
CONECT   15   71                                                            
CONECT   16   72                                                            
CONECT   17    1   22                                                       
CONECT   18    2   23                                                       
CONECT   19    3   45                                                       
CONECT   20   21   24                                                       
CONECT   21   20   25                                                       
CONECT   22   17   34                                                       
CONECT   23   18   35                                                       
CONECT   24   20   33                                                       
CONECT   25   21   42                                                       
CONECT   26   28   40                                                       
CONECT   27   29   40                                                       
CONECT   28   26   41                                                       
CONECT   29   27   41                                                       
CONECT   30   40   43                                                       
CONECT   31   42   43                                                       
CONECT   32   44   46                                                       
CONECT   33    4   24   45   83                                             
CONECT   34    5   22   57   84                                             
CONECT   35    6   23   58   85                                             
CONECT   36    7   47   74   86                                             
CONECT   37    8   48   75   87                                             
CONECT   38    9   49   73   88                                             
CONECT   39   10   50   76   89                                             
CONECT   40   26   27   30                                                  
CONECT   41   28   29   79                                                  
CONECT   42   25   31   77   90                                             
CONECT   43   30   31   78   91                                             
CONECT   44   32   49   62   92                                             
CONECT   45   19   33   67   93                                             
CONECT   46   32   73   80   94                                             
CONECT   47   36   51   63   95                                             
CONECT   48   37   52   64   96                                             
CONECT   49   38   44   68   97                                             
CONECT   50   39   53   69   98                                             
CONECT   51   47   54   80   99                                             
CONECT   52   48   55   81  100                                             
CONECT   53   50   56   82  101                                             
CONECT   54   51   60   70  102                                             
CONECT   55   52   61   71  103                                             
CONECT   56   53   59   72  104                                             
CONECT   57   34   65   77                                                  
CONECT   58   35   66   78                                                  
CONECT   59   56   76   79  105                                             
CONECT   60   54   74   81  106                                             
CONECT   61   55   75   82  107                                             
CONECT   62   44                                                            
CONECT   63   47                                                            
CONECT   64   48                                                            
CONECT   65   57                                                            
CONECT   66   58                                                            
CONECT   67   11   45                                                       
CONECT   68   12   49                                                       
CONECT   69   13   50                                                       
CONECT   70   14   54                                                       
CONECT   71   15   55                                                       
CONECT   72   16   56                                                       
CONECT   73   38   46                                                       
CONECT   74   36   60                                                       
CONECT   75   37   61                                                       
CONECT   76   39   59                                                       
CONECT   77   42   57                                                       
CONECT   78   43   58                                                       
CONECT   79   41   59                                                       
CONECT   80   46   51                                                       
CONECT   81   52   60                                                       
CONECT   82   53   61                                                       
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
CONECT   92   44                                                            
CONECT   93   45                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
CONECT   96   48                                                            
CONECT   97   49                                                            
CONECT   98   50                                                            
CONECT   99   51                                                            
CONECT  100   52                                                            
CONECT  101   53                                                            
CONECT  102   54                                                            
CONECT  103   55                                                            
CONECT  104   56                                                            
CONECT  105   59                                                            
CONECT  106   60                                                            
CONECT  107   61                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  222    0
END

Synonyms

Not Available

Molecular Formula

C₆₁H₁₀₄O₂₁

Average Mass

1173.482

Monoisotopic Mass

1172.707010369

IUPAC Name

1-(4-{[(2R,5R)-4-{[(2R,5R)-5-hydroxy-4-{[(2R,5S)-5-hydroxy-4-{[(2S,5S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-3-methoxy-6-methyloxan-2-yl]oxy}-3-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C(CCCCC([H])(C)C([H])(CC)OC)(CC([H])(CC1=CC=C(O[C@@]2([H])OC([H])(C)[C@@]([H])(OC)C([H])(O[C@@]3([H])OC([H])(C)[C@@]([H])(O)C([H])(O[C@@]4([H])OC([H])(C)[C@]([H])(O)C([H])(O[C@@]5([H])CC([H])(O)[C@]([H])(OC)C([H])(C)O5)C4([H])OC)C3([H])OC)C2([H])OC)C=C1)OC(=O)C([H])(C)CCC)OC(=O)C([H])(C)CCC

InChI Identifier

InChI=1S/C61H104O21/c1-17-22-34(5)57(65)77-42(25-21-20-24-33(4)45(19-3)67-11)31-43(78-58(66)35(6)23-18-2)30-40-26-28-41(29-27-40)79-59-56(72-16)53(50(69-13)39(10)76-59)82-61-55(71-15)52(48(64)37(8)75-61)81-60-54(70-14)51(47(63)36(7)74-60)80-46-32-44(62)49(68-12)38(9)73-46/h26-29,33-39,42-56,59-64H,17-25,30-32H2,1-16H3/t33?,34?,35?,36?,37?,38?,39?,42?,43?,44?,45?,46-,47-,48+,49+,50+,51?,52?,53?,54?,55?,56?,59+,60+,61+/m0/s1

InChI Key

BAURFOKBHKXORK-NWZWPWFOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Phenolic glycoside
Fatty acyl glycoside
Alkyl glycoside
Fatty alcohol ester
O-glycosyl compound
Glycosyl compound
Phenoxy compound
Phenol ether
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Oxane
Carboxylic acid ester
Secondary alcohol
Ether
Oxacycle
Dialkyl ether
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0058 g/L	ALOGPS
logP	5.26	ALOGPS
logP	9.72	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.79	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	242.51 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	298.44 m³·mol⁻¹	ChemAxon
Polarizability	132.06 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	1	Human	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445503

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584589

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for PGL K6 (MMDBc0006001)

MOL for #<Metabolite:0x00007fecd353eab8>

3D MOL for #<Metabolite:0x00007fecd353eab8>

3D SDF for #<Metabolite:0x00007fecd353eab8>

3D-SDF for #<Metabolite:0x00007fecd353eab8>

PDB for #<Metabolite:0x00007fecd353eab8>

3D PDB for #<Metabolite:0x00007fecd353eab8>

SMILES for #<Metabolite:0x00007fecd353eab8>

INCHI for #<Metabolite:0x00007fecd353eab8>

Structure for #<Metabolite:0x00007fecd353eab8>

3D Structure for #<Metabolite:0x00007fecd353eab8>