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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:44 UTC

Update Date

2022-03-07 02:53:14 UTC

HMDB ID

HMDB0032092

Secondary Accession Numbers

HMDB32092

Metabolite Identification

Common Name

Glacin A

Description

Glacin A belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Based on a literature review a small amount of articles have been published on Glacin A.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061306212D          

 42 43  0  0  0  0            999 V2000
  -12.4593   16.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1074   11.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1237   16.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3032   15.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9677   15.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1472   15.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8117   14.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9912   14.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6556   13.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8351   13.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4996   12.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7560   11.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2040   10.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349   10.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   11.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6791   12.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3435   11.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674   11.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635   11.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   11.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1942   13.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359    9.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   12.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8744   11.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366   11.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 24 23  1  0  0  0  0
 27  2  1  0  0  0  0
 27 25  1  0  0  0  0
 28 25  2  0  0  0  0
 28 26  1  0  0  0  0
 29 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 30 26  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 33 31  1  0  0  0  0
 34 24  1  0  0  0  0
 34 32  1  0  0  0  0
 35 28  1  0  0  0  0
 36 29  1  0  0  0  0
 37 30  1  0  0  0  0
 38 31  1  0  0  0  0
 39 32  1  0  0  0  0
 40 35  2  0  0  0  0
 41 27  1  0  0  0  0
 41 35  1  0  0  0  0
 42 33  1  0  0  0  0
 42 34  1  0  0  0  0
M  END

HMDB0032092
     RDKit          3D
Glacin A
106107  0  0  0  0  0  0  0  0999 V2000
   13.9674    1.1320   -1.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6228    1.7884   -1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5149    0.7422   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1547    1.3831   -1.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0822    0.3363   -1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0877   -0.3952   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8876    0.5669    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8806   -0.0994    2.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8614   -1.1059    2.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438   -0.7502    2.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6945   -0.1469    1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405   -0.8999    0.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110   -0.1176    1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331   -1.5424    2.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168   -1.3918    1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614   -0.4532    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032    0.1017   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    1.0143   -1.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.5571   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -0.4540    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -1.5435   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -2.6142    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276   -2.1907    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811   -1.2802    1.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421   -1.7353   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801   -0.5466   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4713   -0.3369   -1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3958    0.8798   -2.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7350    1.1139   -3.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8299    1.2779   -2.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1318    1.5055   -2.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2980    1.6813   -1.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0242    2.7922   -1.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4532    0.4483   -1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6148    0.5850   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5038    0.5168    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8338    0.6899    1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1603   -0.6068    2.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7211    0.8608    0.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0019    0.8017   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4805    0.9180   -1.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    0.5149    0.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1464    0.5073   -2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7349    1.9341   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9925    0.5959   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5653    2.3430   -2.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5086    2.5197   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6459    0.2838   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7043   -0.0297   -2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0886    2.1718   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0929    1.7813   -2.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0598    0.7711   -1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1843   -0.4222   -2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622   -0.9021   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415   -1.1034   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0421    1.2176    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7754    1.2876    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9194   -0.5282    2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8185    0.6917    2.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -1.5391    3.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310   -2.0372    1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -0.1762    3.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8957   -1.7367    2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8881    0.9343    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9351   -0.4306   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    0.4297    2.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363   -2.2153    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7263   -1.8863    3.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -0.9692    2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759   -2.3731    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671   -1.0275   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250   -0.7483   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    1.8564   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796    1.4702    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7037   -1.4182    2.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5720   -2.5949   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4417   -0.7671   -1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 98  1  0
 33 99  1  0
 34100  1  0
 34101  1  0
 36102  1  0
 37103  1  0
 38104  1  0
 38105  1  0
 38106  1  0
M  END


  Mrv0541 05061306212D          

 42 43  0  0  0  0            999 V2000
  -12.4593   16.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1074   11.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1237   16.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3032   15.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9677   15.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1472   15.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8117   14.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9912   14.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6556   13.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8351   13.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2040   10.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2667   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   11.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812   10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8744   11.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366   11.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 24 23  1  0  0  0  0
 27  2  1  0  0  0  0
 27 25  1  0  0  0  0
 28 25  2  0  0  0  0
 28 26  1  0  0  0  0
 29 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 30 26  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 33 31  1  0  0  0  0
 34 24  1  0  0  0  0
 34 32  1  0  0  0  0
 35 28  1  0  0  0  0
 36 29  1  0  0  0  0
 37 30  1  0  0  0  0
 38 31  1  0  0  0  0
 39 32  1  0  0  0  0
 40 35  2  0  0  0  0
 41 27  1  0  0  0  0
 41 35  1  0  0  0  0
 42 33  1  0  0  0  0
 42 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032092

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCC(O)CCCCCCCC(O)CC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-12-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-10-9-11-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3

> <INCHI_KEY>
WRQFJAQUJPZSCT-UHFFFAOYSA-N

> <FORMULA>
C35H64O7

> <MOLECULAR_WEIGHT>
596.8785

> <EXACT_MASS>
596.465204402

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
74.78686935471339

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-3-{2,10,15-trihydroxy-15-[5-(1-hydroxyundecyl)oxolan-2-yl]pentadecyl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
6.31

> <JCHEM_LOGP>
7.706254638000001

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.380087784873801

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.85167871880019

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2743091032911185

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
169.3432

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3-{2,10,15-trihydroxy-15-[5-(1-hydroxyundecyl)oxolan-2-yl]pentadecyl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032092
     RDKit          3D
Glacin A
106107  0  0  0  0  0  0  0  0999 V2000
   13.9674    1.1320   -1.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6228    1.7884   -1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5149    0.7422   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1547    1.3831   -1.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0822    0.3363   -1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0877   -0.3952   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8876    0.5669    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8806   -0.0994    2.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8614   -1.1059    2.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1276   -2.1907    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811   -1.2802    1.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 16 42  1  0
 42 13  1  0
 40 35  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
 17 72  1  0
 18 73  1  0
 19 74  1  0
 19 75  1  0
 20 76  1  0
 20 77  1  0
 21 78  1  0
 21 79  1  0
 22 80  1  0
 22 81  1  0
 23 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 27 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 29 93  1  0
 30 94  1  0
 30 95  1  0
 31 96  1  0
 31 97  1  0
 32 98  1  0
 33 99  1  0
 34100  1  0
 34101  1  0
 36102  1  0
 37103  1  0
 38104  1  0
 38105  1  0
 38106  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -23.257  31.370   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.134  20.629   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -22.631  29.963   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -21.099  29.802   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.473  28.396   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -18.941  28.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.315  26.828   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.784  26.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.163  20.272   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.829  19.502   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.496  19.502   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.157  25.260   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.495  20.272   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.830  20.272   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.626  25.099   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.839  20.272   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.173  19.502   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.838  19.502   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.506  19.502   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.164  19.502   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.999  23.692   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.507  20.272   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.611  20.791   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.581  19.646   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.572  19.646   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.831  19.502   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.602  20.791   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.165  20.272   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.172  20.272   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.498  20.272   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.468  23.531   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.840  19.502   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.841  22.124   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.174  20.272   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.326  21.804   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.172  21.812   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.498  21.812   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -11.563  24.777   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -8.840  17.962   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.181  22.835   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.832  22.124   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -10.335  21.804   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   27                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   12                                                       
CONECT    9   10   11                                                       
CONECT   10    9   13                                                       
CONECT   11    9   14                                                       
CONECT   12    8   15                                                       
CONECT   13   10   18                                                       
CONECT   14   11   20                                                       
CONECT   15   12   21                                                       
CONECT   16   17   19                                                       
CONECT   17   16   22                                                       
CONECT   18   13   29                                                       
CONECT   19   16   29                                                       
CONECT   20   14   30                                                       
CONECT   21   15   31                                                       
CONECT   22   17   32                                                       
CONECT   23   24   33                                                       
CONECT   24   23   34                                                       
CONECT   25   27   28                                                       
CONECT   26   28   30                                                       
CONECT   27    2   25   41                                                  
CONECT   28   25   26   35                                                  
CONECT   29   18   19   36                                                  
CONECT   30   20   26   37                                                  
CONECT   31   21   33   38                                                  
CONECT   32   22   34   39                                                  
CONECT   33   23   31   42                                                  
CONECT   34   24   32   42                                                  
CONECT   35   28   40   41                                                  
CONECT   36   29                                                            
CONECT   37   30                                                            
CONECT   38   31                                                            
CONECT   39   32                                                            
CONECT   40   35                                                            
CONECT   41   27   35                                                       
CONECT   42   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

COMPND    HMDB0032092
HETATM    1  C1  UNL     1      13.967   1.132  -1.648  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.623   1.788  -1.774  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.515   0.742  -1.648  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.155   1.383  -1.774  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.082   0.336  -1.649  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.088  -0.395  -0.348  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.888   0.567   0.811  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.881  -0.099   2.127  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.861  -1.106   2.448  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.444  -0.750   2.557  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.695  -0.147   1.445  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.641  -0.900   0.282  1.00  0.00           O  
HETATM   13  C12 UNL     1       4.211  -0.118   1.927  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.733  -1.542   2.056  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.317  -1.392   1.446  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.661  -0.453   0.323  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.603   0.102  -0.512  1.00  0.00           C  
HETATM   18  O2  UNL     1       2.196   1.014  -1.435  1.00  0.00           O  
HETATM   19  C17 UNL     1       0.312   0.557  -0.004  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.611  -0.454   0.628  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.978  -1.543  -0.364  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.851  -2.614   0.188  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.128  -2.191   0.772  1.00  0.00           C  
HETATM   24  O3  UNL     1      -2.981  -1.280   1.854  1.00  0.00           O  
HETATM   25  C22 UNL     1      -4.242  -1.735  -0.066  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.080  -0.547  -0.935  1.00  0.00           C  
HETATM   27  C24 UNL     1      -5.471  -0.337  -1.604  1.00  0.00           C  
HETATM   28  C25 UNL     1      -5.396   0.880  -2.467  1.00  0.00           C  
HETATM   29  C26 UNL     1      -6.735   1.114  -3.145  1.00  0.00           C  
HETATM   30  C27 UNL     1      -7.830   1.278  -2.088  1.00  0.00           C  
HETATM   31  C28 UNL     1      -9.132   1.505  -2.807  1.00  0.00           C  
HETATM   32  C29 UNL     1     -10.298   1.681  -1.864  1.00  0.00           C  
HETATM   33  O4  UNL     1     -10.024   2.792  -1.059  1.00  0.00           O  
HETATM   34  C30 UNL     1     -10.453   0.448  -1.032  1.00  0.00           C  
HETATM   35  C31 UNL     1     -11.615   0.585  -0.089  1.00  0.00           C  
HETATM   36  C32 UNL     1     -11.504   0.517   1.222  1.00  0.00           C  
HETATM   37  C33 UNL     1     -12.834   0.690   1.823  1.00  0.00           C  
HETATM   38  C34 UNL     1     -13.160  -0.607   2.556  1.00  0.00           C  
HETATM   39  O5  UNL     1     -13.721   0.861   0.748  1.00  0.00           O  
HETATM   40  C35 UNL     1     -13.002   0.802  -0.421  1.00  0.00           C  
HETATM   41  O6  UNL     1     -13.480   0.918  -1.575  1.00  0.00           O  
HETATM   42  O7  UNL     1       3.475   0.515   0.947  1.00  0.00           O  
HETATM   43  H1  UNL     1      14.146   0.507  -2.523  1.00  0.00           H  
HETATM   44  H2  UNL     1      14.735   1.934  -1.659  1.00  0.00           H  
HETATM   45  H3  UNL     1      13.993   0.596  -0.673  1.00  0.00           H  
HETATM   46  H4  UNL     1      12.565   2.343  -2.726  1.00  0.00           H  
HETATM   47  H5  UNL     1      12.509   2.520  -0.933  1.00  0.00           H  
HETATM   48  H6  UNL     1      11.646   0.284  -0.638  1.00  0.00           H  
HETATM   49  H7  UNL     1      11.704  -0.030  -2.423  1.00  0.00           H  
HETATM   50  H8  UNL     1      10.089   2.172  -1.025  1.00  0.00           H  
HETATM   51  H9  UNL     1      10.093   1.781  -2.827  1.00  0.00           H  
HETATM   52  H10 UNL     1       8.060   0.771  -1.798  1.00  0.00           H  
HETATM   53  H11 UNL     1       9.184  -0.422  -2.466  1.00  0.00           H  
HETATM   54  H12 UNL     1      10.062  -0.902  -0.180  1.00  0.00           H  
HETATM   55  H13 UNL     1       8.242  -1.103  -0.336  1.00  0.00           H  
HETATM   56  H14 UNL     1       8.042   1.218   0.557  1.00  0.00           H  
HETATM   57  H15 UNL     1       9.775   1.288   0.826  1.00  0.00           H  
HETATM   58  H16 UNL     1       9.919  -0.528   2.326  1.00  0.00           H  
HETATM   59  H17 UNL     1       8.818   0.692   2.951  1.00  0.00           H  
HETATM   60  H18 UNL     1       8.140  -1.539   3.484  1.00  0.00           H  
HETATM   61  H19 UNL     1       7.931  -2.037   1.816  1.00  0.00           H  
HETATM   62  H20 UNL     1       6.219  -0.176   3.529  1.00  0.00           H  
HETATM   63  H21 UNL     1       5.896  -1.737   2.795  1.00  0.00           H  
HETATM   64  H22 UNL     1       5.888   0.934   1.258  1.00  0.00           H  
HETATM   65  H23 UNL     1       5.935  -0.431  -0.530  1.00  0.00           H  
HETATM   66  H24 UNL     1       4.218   0.430   2.873  1.00  0.00           H  
HETATM   67  H25 UNL     1       4.336  -2.215   1.426  1.00  0.00           H  
HETATM   68  H26 UNL     1       3.726  -1.886   3.074  1.00  0.00           H  
HETATM   69  H27 UNL     1       1.693  -0.969   2.236  1.00  0.00           H  
HETATM   70  H28 UNL     1       1.976  -2.373   1.156  1.00  0.00           H  
HETATM   71  H29 UNL     1       3.367  -1.028  -0.350  1.00  0.00           H  
HETATM   72  H30 UNL     1       1.325  -0.748  -1.312  1.00  0.00           H  
HETATM   73  H31 UNL     1       1.675   1.856  -1.366  1.00  0.00           H  
HETATM   74  H32 UNL     1       0.380   1.470   0.647  1.00  0.00           H  
HETATM   75  H33 UNL     1      -0.280   0.948  -0.901  1.00  0.00           H  
HETATM   76  H34 UNL     1      -0.345  -0.876   1.562  1.00  0.00           H  
HETATM   77  H35 UNL     1      -1.611   0.127   0.739  1.00  0.00           H  
HETATM   78  H36 UNL     1       0.027  -2.043  -0.620  1.00  0.00           H  
HETATM   79  H37 UNL     1      -1.319  -1.165  -1.326  1.00  0.00           H  
HETATM   80  H38 UNL     1      -1.204  -3.176   0.941  1.00  0.00           H  
HETATM   81  H39 UNL     1      -2.019  -3.412  -0.614  1.00  0.00           H  
HETATM   82  H40 UNL     1      -3.498  -3.140   1.363  1.00  0.00           H  
HETATM   83  H41 UNL     1      -3.704  -1.418   2.525  1.00  0.00           H  
HETATM   84  H42 UNL     1      -4.572  -2.595  -0.729  1.00  0.00           H  
HETATM   85  H43 UNL     1      -5.182  -1.554   0.552  1.00  0.00           H  
HETATM   86  H44 UNL     1      -3.842   0.395  -0.443  1.00  0.00           H  
HETATM   87  H45 UNL     1      -3.442  -0.767  -1.837  1.00  0.00           H  
HETATM   88  H46 UNL     1      -5.699  -1.255  -2.151  1.00  0.00           H  
HETATM   89  H47 UNL     1      -6.147  -0.146  -0.727  1.00  0.00           H  
HETATM   90  H48 UNL     1      -4.632   0.763  -3.249  1.00  0.00           H  
HETATM   91  H49 UNL     1      -5.112   1.749  -1.847  1.00  0.00           H  
HETATM   92  H50 UNL     1      -7.021   0.243  -3.765  1.00  0.00           H  
HETATM   93  H51 UNL     1      -6.739   2.027  -3.760  1.00  0.00           H  
HETATM   94  H52 UNL     1      -7.938   0.326  -1.517  1.00  0.00           H  
HETATM   95  H53 UNL     1      -7.603   2.101  -1.384  1.00  0.00           H  
HETATM   96  H54 UNL     1      -9.315   0.610  -3.471  1.00  0.00           H  
HETATM   97  H55 UNL     1      -9.044   2.389  -3.488  1.00  0.00           H  
HETATM   98  H56 UNL     1     -11.192   1.865  -2.503  1.00  0.00           H  
HETATM   99  H57 UNL     1      -9.405   2.452  -0.341  1.00  0.00           H  
HETATM  100  H58 UNL     1     -10.650  -0.416  -1.711  1.00  0.00           H  
HETATM  101  H59 UNL     1      -9.563   0.261  -0.415  1.00  0.00           H  
HETATM  102  H60 UNL     1     -10.598   0.359   1.801  1.00  0.00           H  
HETATM  103  H61 UNL     1     -12.834   1.546   2.538  1.00  0.00           H  
HETATM  104  H62 UNL     1     -12.615  -0.688   3.513  1.00  0.00           H  
HETATM  105  H63 UNL     1     -14.239  -0.749   2.683  1.00  0.00           H  
HETATM  106  H64 UNL     1     -12.768  -1.430   1.912  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8   56   57
CONECT    8    9   58   59
CONECT    9   10   60   61
CONECT   10   11   62   63
CONECT   11   12   13   64
CONECT   12   65
CONECT   13   14   42   66
CONECT   14   15   67   68
CONECT   15   16   69   70
CONECT   16   17   42   71
CONECT   17   18   19   72
CONECT   18   73
CONECT   19   20   74   75
CONECT   20   21   76   77
CONECT   21   22   78   79
CONECT   22   23   80   81
CONECT   23   24   25   82
CONECT   24   83
CONECT   25   26   84   85
CONECT   26   27   86   87
CONECT   27   28   88   89
CONECT   28   29   90   91
CONECT   29   30   92   93
CONECT   30   31   94   95
CONECT   31   32   96   97
CONECT   32   33   34   98
CONECT   33   99
CONECT   34   35  100  101
CONECT   35   36   36   40
CONECT   36   37  102
CONECT   37   38   39  103
CONECT   38  104  105  106
CONECT   39   40
CONECT   40   41   41
END

HMDB0032092
     RDKit          3D
Glacin A
106107  0  0  0  0  0  0  0  0999 V2000
   13.9674    1.1320   -1.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6228    1.7884   -1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5149    0.7422   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1547    1.3831   -1.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0822    0.3363   -1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0877   -0.3952   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8876    0.5669    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₆₄O₇

Average Molecular Weight

596.8785

Monoisotopic Molecular Weight

596.465204402

IUPAC Name

5-methyl-3-{2,10,15-trihydroxy-15-[5-(1-hydroxyundecyl)oxolan-2-yl]pentadecyl}-2,5-dihydrofuran-2-one

Traditional Name

5-methyl-3-{2,10,15-trihydroxy-15-[5-(1-hydroxyundecyl)oxolan-2-yl]pentadecyl}-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCC(O)CCCCCCCC(O)CC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C35H64O7/c1-3-4-5-6-7-8-12-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-10-9-11-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3

InChI Key

WRQFJAQUJPZSCT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Annonaceous acetogenins

Alternative Parents

Substituents

Annonaceae acetogenin skeleton
Long chain fatty alcohol
2-furanone
Dihydrofuran
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0032092)
Cell membrane (HMDB: HMDB0032092)

Biofluid or Excreta

Urine (HMDB: HMDB0032092)

Cellular substructure

Extracellular (HMDB: HMDB0032092)
Membrane (HMDB: HMDB0032092)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032092)

Source

Endogenous

Endogenous (HMDB: HMDB0032092)

Plant

Plant (HMDB: HMDB0032092)

Animal

Animal (HMDB: HMDB0032092)

Exogenous

Food

Food (HMDB: HMDB0032092)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032092)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032092)

Cellular process

Cell signaling (HMDB: HMDB0032092)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032092)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032092)

Nutrient

Nutrient (HMDB: HMDB0032092)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032092)

Emulsifier (HMDB: HMDB0032092)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0017 g/L	ALOGPS
logP	6.31	ALOGPS
logP	7.71	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	169.34 m³·mol⁻¹	ChemAxon
Polarizability	74.79 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	247.791	31661259
DarkChem	[M-H]-	243.291	31661259
DeepCCS	[M+H]+	255.544	30932474
DeepCCS	[M-H]-	253.186	30932474
DeepCCS	[M-2H]-	286.553	30932474
DeepCCS	[M+Na]+	261.782	30932474
AllCCS	[M+H]+	268.7	32859911
AllCCS	[M+H-H2O]+	267.5	32859911
AllCCS	[M+NH4]+	269.8	32859911
AllCCS	[M+Na]+	270.1	32859911
AllCCS	[M-H]-	238.6	32859911
AllCCS	[M+Na-2H]-	243.0	32859911
AllCCS	[M+HCOO]-	248.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glacin A	CCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCC(O)CCCCCCCC(O)CC1=CC(C)OC1=O	4465.4	Standard polar	33892256
Glacin A	CCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCC(O)CCCCCCCC(O)CC1=CC(C)OC1=O	3869.8	Standard non polar	33892256
Glacin A	CCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCC(O)CCCCCCCC(O)CC1=CC(C)OC1=O	4570.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glacin A,1TMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCCCC(O)CCCCCCCC(O)CC2=CC(C)OC2=O)O1	4660.2	Semi standard non polar	33892256
Glacin A,1TMS,isomer #2	CCCCCCCCCCC(O)C1CCC(C(CCCCC(O)CCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4657.1	Semi standard non polar	33892256
Glacin A,1TMS,isomer #3	CCCCCCCCCCC(O)C1CCC(C(O)CCCCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4682.8	Semi standard non polar	33892256
Glacin A,1TMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C(O)CCCCC(O)CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4678.9	Semi standard non polar	33892256
Glacin A,2TMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCCCC(O)CCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4626.9	Semi standard non polar	33892256
Glacin A,2TMS,isomer #2	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCCCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4621.9	Semi standard non polar	33892256
Glacin A,2TMS,isomer #3	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCCCC(O)CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4619.9	Semi standard non polar	33892256
Glacin A,2TMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C(CCCCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4619.8	Semi standard non polar	33892256
Glacin A,2TMS,isomer #5	CCCCCCCCCCC(O)C1CCC(C(CCCCC(O)CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4617.2	Semi standard non polar	33892256
Glacin A,2TMS,isomer #6	CCCCCCCCCCC(O)C1CCC(C(O)CCCCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4620.3	Semi standard non polar	33892256
Glacin A,3TMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCCCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4557.5	Semi standard non polar	33892256
Glacin A,3TMS,isomer #2	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCCCC(O)CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4541.7	Semi standard non polar	33892256
Glacin A,3TMS,isomer #3	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCCCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4531.4	Semi standard non polar	33892256
Glacin A,3TMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C(CCCCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1	4528.2	Semi standard non polar	33892256
Glacin A,4TMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCCCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1	4450.1	Semi standard non polar	33892256
Glacin A,1TBDMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCCCC(O)CCCCCCCC(O)CC2=CC(C)OC2=O)O1	4880.3	Semi standard non polar	33892256
Glacin A,1TBDMS,isomer #2	CCCCCCCCCCC(O)C1CCC(C(CCCCC(O)CCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	4878.2	Semi standard non polar	33892256
Glacin A,1TBDMS,isomer #3	CCCCCCCCCCC(O)C1CCC(C(O)CCCCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	4899.6	Semi standard non polar	33892256
Glacin A,1TBDMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C(O)CCCCC(O)CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	4901.6	Semi standard non polar	33892256
Glacin A,2TBDMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(CCCCC(O)CCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5062.7	Semi standard non polar	33892256
Glacin A,2TBDMS,isomer #2	CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCCCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5067.8	Semi standard non polar	33892256
Glacin A,2TBDMS,isomer #3	CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCCCC(O)CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5069.8	Semi standard non polar	33892256
Glacin A,2TBDMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C(CCCCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5065.8	Semi standard non polar	33892256
Glacin A,2TBDMS,isomer #5	CCCCCCCCCCC(O)C1CCC(C(CCCCC(O)CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5067.2	Semi standard non polar	33892256
Glacin A,2TBDMS,isomer #6	CCCCCCCCCCC(O)C1CCC(C(O)CCCCC(CCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5091.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glacin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-2389540000-49d18f4fa4a9068a9a6a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glacin A GC-MS (1 TMS) - 70eV, Positive	splash10-0w4i-3049325000-8f24f1ff2c59e1e9add8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glacin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glacin A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glacin A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glacin A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glacin A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glacin A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glacin A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glacin A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glacin A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glacin A GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glacin A GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glacin A GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glacin A GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glacin A GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glacin A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glacin A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glacin A GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glacin A GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glacin A GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glacin A GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glacin A GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glacin A GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glacin A GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glacin A 10V, Positive-QTOF	splash10-01t9-0000090000-445cac806050f833c925	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glacin A 20V, Positive-QTOF	splash10-08i3-3944760000-114e79e2e65cf0c3c6f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glacin A 40V, Positive-QTOF	splash10-0a4u-9633230000-c38ec1b083fc6052ca56	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glacin A 10V, Negative-QTOF	splash10-0002-0000090000-8c3492cafb7cde1f2b79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glacin A 20V, Negative-QTOF	splash10-0002-9311260000-19361dbb8f015212a4c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glacin A 40V, Negative-QTOF	splash10-03xr-6394530000-0c378bc278fabb6af9cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glacin A 10V, Negative-QTOF	splash10-0002-2000090000-ce0285845dfe6b495a31	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glacin A 20V, Negative-QTOF	splash10-0fr2-1225790000-f69df0221828cb6caca0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glacin A 40V, Negative-QTOF	splash10-07vl-9212730000-e30e77b6922d74ac9b14	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glacin A 10V, Positive-QTOF	splash10-03di-0001390000-ab5d79a917a3e131cb11	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glacin A 20V, Positive-QTOF	splash10-03di-3102290000-f13e30b214fc8723f0a9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glacin A 40V, Positive-QTOF	splash10-0a4j-9210100000-94d02268a30f975b8fba	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008808

KNApSAcK ID

C00040872

Chemspider ID

35013440

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85136945

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Glacin A (HMDB0032092)

MOL for HMDB0032092 (Glacin A)

3D MOL for HMDB0032092 (Glacin A)

3D SDF for HMDB0032092 (Glacin A)

3D-SDF for HMDB0032092 (Glacin A)

PDB for HMDB0032092 (Glacin A)

3D PDB for HMDB0032092 (Glacin A)

SMILES for HMDB0032092 (Glacin A)

INCHI for HMDB0032092 (Glacin A)

Structure for HMDB0032092 (Glacin A)

3D Structure for HMDB0032092 (Glacin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra