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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:40:21 UTC

Update Date

2022-03-07 02:56:51 UTC

HMDB ID

HMDB0041035

Secondary Accession Numbers

HMDB41035

Metabolite Identification

Common Name

Isoannonacin A

Description

Isoannonacin A, also known as annonacin-a-one, 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. Thus, isoannonacin a is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on Isoannonacin A.

Structure

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


  Mrv0541 05061312462D          

 42 43  0  0  0  0            999 V2000
   -2.3357   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2310   23.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7027   20.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8823   20.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0383   20.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5702   18.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2346   17.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5467   19.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3907   18.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8588   21.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4142   17.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0386   16.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456   16.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020   23.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0013   21.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5165   22.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0876   22.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7262   19.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1943   21.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0786   16.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9524   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2581   16.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3339   23.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5165   21.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2413   19.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379   18.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5635   16.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1624   23.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7818   22.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7061   17.4016    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
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  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  1  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 27  2  0  0  0  0
 37 29  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 30  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

HMDB0041035
     RDKit          3D
Isoannonacin A
106107  0  0  0  0  0  0  0  0999 V2000
   13.0416   -0.3120    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6210   -1.4158    1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8325   -0.7951    2.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6134   -0.1017    1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8317    0.5152    2.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6039    1.2342    2.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6663    0.2716    1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    0.9962    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5093    0.0685    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758   -0.6269   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5736    0.2364   -1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706    1.1966   -2.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    0.6084   -3.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407   -0.3296   -3.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    0.3967   -2.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363    0.3044   -3.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -0.0325   -2.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -0.9335   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.6500   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756   -1.5807    0.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -0.7939    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656    0.0426   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780   -0.3417    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422    0.4458    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998    0.2690   -1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751   -1.0493   -1.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9947    1.0945   -1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2675    0.7276   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3454    1.6656   -1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6550    1.3501   -0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6548    1.4982    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0651    1.1434    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3438   -0.2696    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9488   -0.9297    1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2330   -1.6231    1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2843   -0.7290    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6210   -1.2462    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0550    0.4516    0.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0849    0.1949    2.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8843    0.2317    3.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1703    1.1679    2.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313   -0.7766   -1.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4056    0.5286    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8433   -0.6837   -0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1754   -0.0625   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9467   -2.1031    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4731   -2.0119    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4652   -1.6462    3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4686   -0.0976    3.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0554   -0.8990    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5014   -0.2968    3.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984    1.2436    3.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2528   -0.7387    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214    0.5509    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 99  1  0
 33100  1  0
 34101  1  0
 35102  1  0
 35103  1  0
 37104  1  0
 37105  1  0
 37106  1  0
M  END


  Mrv0541 05061312462D          

 42 43  0  0  0  0            999 V2000
   -2.3357   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2310   23.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7027   20.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8823   20.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0383   20.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5702   18.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2346   17.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5467   19.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3907   18.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8588   21.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4142   17.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0386   16.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456   16.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020   23.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0013   21.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5165   22.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0876   22.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7262   19.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1943   21.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0786   16.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9524   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2581   16.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3339   23.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5165   21.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2413   19.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379   18.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5635   16.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1624   23.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7818   22.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7061   17.4016    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
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  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  1  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 27  2  0  0  0  0
 37 29  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 30  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>
HMDB0041035

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCC(O)CCCCCC1CC(CC(C)=O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(37)18-13-12-14-20-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3

> <INCHI_KEY>
DGQPZGGOYKKJLX-UHFFFAOYSA-N

> <FORMULA>
C35H64O7

> <MOLECULAR_WEIGHT>
596.8785

> <EXACT_MASS>
596.465204402

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
74.71722503388193

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{6,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
7.496113493666664

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.501062459706915

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.898977669929621

> <JCHEM_PKA_STRONGEST_BASIC>
-1.27430907683708

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
167.49029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{6,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041035
     RDKit          3D
Isoannonacin A
106107  0  0  0  0  0  0  0  0999 V2000
   13.0416   -0.3120    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6210   -1.4158    1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8325   -0.7951    2.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6134   -0.1017    1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8317    0.5152    2.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6039    1.2342    2.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6663    0.2716    1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    0.9962    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5093    0.0685    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758   -0.6269   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5736    0.2364   -1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706    1.1966   -2.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    0.6084   -3.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407   -0.3296   -3.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    0.3967   -2.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363    0.3044   -3.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -0.0325   -2.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -0.9335   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.6500   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756   -1.5807    0.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -0.7939    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656    0.0426   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780   -0.3417    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422    0.4458    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998    0.2690   -1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751   -1.0493   -1.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9947    1.0945   -1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2675    0.7276   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3454    1.6656   -1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6550    1.3501   -0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6548    1.4982    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0651    1.1434    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8843    0.2317    3.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1703    1.1679    2.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313   -0.7766   -1.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8433   -0.6837   -0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1754   -0.0625   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9467   -2.1031    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4731   -2.0119    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4652   -1.6462    3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4686   -0.0976    3.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0554   -0.8990    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465    0.6963    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5014   -0.2968    3.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984    1.2436    3.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790    1.6151    3.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8445    2.0726    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2426   -0.0861    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    1.8857    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233    1.4155    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528   -0.7387    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214    0.5509    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2696    1.9708   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5750   -1.2258   -3.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3424   -0.5557   -4.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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  4  5  1  0
  5  6  1  0
  6  7  1  0
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 17 18  1  0
 18 19  1  0
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 22 23  1  0
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 25 26  1  0
 25 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
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 39  1  0
 39 40  2  0
 39 41  1  0
 18 42  1  0
 42 15  1  0
 41 32  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
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 14 69  1  0
 15 70  1  0
 16 71  1  0
 16 72  1  0
 17 73  1  0
 17 74  1  0
 18 75  1  0
 19 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
 23 83  1  0
 24 84  1  0
 24 85  1  0
 25 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
 33100  1  0
 34101  1  0
 35102  1  0
 35103  1  0
 37104  1  0
 37105  1  0
 37106  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      -4.360  32.627   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.031  43.367   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.026  31.857   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.693  32.627   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.359  31.857   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.975  32.627   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.308  31.857   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.642  32.627   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.976  31.857   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.310  32.627   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.643  31.857   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.578  37.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.047  37.610   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.205  39.178   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.977  32.627   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.731  34.474   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.105  33.067   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.421  36.203   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.263  34.635   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.736  39.339   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.311  31.857   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.573  32.906   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.139  30.325   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.645  30.005   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.364  43.367   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.869  41.066   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.697  42.597   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.030  42.597   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.889  36.042   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.363  40.746   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.644  32.627   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.947  31.500   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.978  31.857   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.415  31.339   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.623  43.224   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      32.697  41.057   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      20.984  37.288   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      11.644  34.167   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      17.852  30.254   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      28.303  44.730   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      27.593  42.079   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      14.385  32.483   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    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   15                                                       
CONECT   12   13   14                                                       
CONECT   13   12   18                                                       
CONECT   14   12   20                                                       
CONECT   15   11   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   36                                                  
CONECT   28   25   26   35                                                  
CONECT   29   18   19   37                                                  
CONECT   30   20   26   41                                                  
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   27                                                            
CONECT   37   29                                                            
CONECT   38   31                                                            
CONECT   39   32                                                            
CONECT   40   35                                                            
CONECT   41   30   35                                                       
CONECT   42   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

COMPND    HMDB0041035
HETATM    1  C1  UNL     1      13.042  -0.312   0.349  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.621  -1.416   1.295  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.832  -0.795   2.441  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.613  -0.102   1.845  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.832   0.515   2.982  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.604   1.234   2.501  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.666   0.272   1.776  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.455   0.996   1.294  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.509   0.068   0.599  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.076  -0.627  -0.591  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.574   0.236  -1.676  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.671   1.197  -2.332  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.507   0.608  -3.009  1.00  0.00           C  
HETATM   14  O1  UNL     1       4.741  -0.330  -3.989  1.00  0.00           O  
HETATM   15  C14 UNL     1       3.249   0.397  -2.286  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.136   0.304  -3.362  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.973  -0.032  -2.422  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.646  -0.933  -1.445  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.380  -0.650  -0.006  1.00  0.00           C  
HETATM   20  O2  UNL     1       2.176  -1.581   0.726  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.009  -0.794   0.471  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.066   0.043  -0.135  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.378  -0.342   0.579  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.542   0.446   0.051  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.800   0.269  -1.402  1.00  0.00           C  
HETATM   26  O3  UNL     1      -4.075  -1.049  -1.756  1.00  0.00           O  
HETATM   27  C24 UNL     1      -4.995   1.094  -1.806  1.00  0.00           C  
HETATM   28  C25 UNL     1      -6.267   0.728  -1.096  1.00  0.00           C  
HETATM   29  C26 UNL     1      -7.345   1.666  -1.640  1.00  0.00           C  
HETATM   30  C27 UNL     1      -8.655   1.350  -0.985  1.00  0.00           C  
HETATM   31  C28 UNL     1      -8.655   1.498   0.509  1.00  0.00           C  
HETATM   32  C29 UNL     1     -10.065   1.143   1.002  1.00  0.00           C  
HETATM   33  C30 UNL     1     -10.344  -0.270   0.605  1.00  0.00           C  
HETATM   34  C31 UNL     1     -10.949  -0.930   1.801  1.00  0.00           C  
HETATM   35  C32 UNL     1     -12.233  -1.623   1.484  1.00  0.00           C  
HETATM   36  C33 UNL     1     -13.284  -0.729   0.958  1.00  0.00           C  
HETATM   37  C34 UNL     1     -14.621  -1.246   0.583  1.00  0.00           C  
HETATM   38  O4  UNL     1     -13.055   0.452   0.829  1.00  0.00           O  
HETATM   39  C35 UNL     1     -11.085   0.195   2.760  1.00  0.00           C  
HETATM   40  O5  UNL     1     -11.884   0.232   3.715  1.00  0.00           O  
HETATM   41  O6  UNL     1     -10.170   1.168   2.392  1.00  0.00           O  
HETATM   42  O7  UNL     1       3.031  -0.777  -1.637  1.00  0.00           O  
HETATM   43  H1  UNL     1      13.406   0.529   0.953  1.00  0.00           H  
HETATM   44  H2  UNL     1      13.843  -0.684  -0.353  1.00  0.00           H  
HETATM   45  H3  UNL     1      12.175  -0.063  -0.283  1.00  0.00           H  
HETATM   46  H4  UNL     1      11.947  -2.103   0.734  1.00  0.00           H  
HETATM   47  H5  UNL     1      13.473  -2.012   1.660  1.00  0.00           H  
HETATM   48  H6  UNL     1      11.465  -1.646   3.059  1.00  0.00           H  
HETATM   49  H7  UNL     1      12.469  -0.098   3.005  1.00  0.00           H  
HETATM   50  H8  UNL     1      10.055  -0.899   1.311  1.00  0.00           H  
HETATM   51  H9  UNL     1      10.947   0.696   1.154  1.00  0.00           H  
HETATM   52  H10 UNL     1       9.501  -0.297   3.658  1.00  0.00           H  
HETATM   53  H11 UNL     1      10.498   1.244   3.475  1.00  0.00           H  
HETATM   54  H12 UNL     1       8.079   1.615   3.410  1.00  0.00           H  
HETATM   55  H13 UNL     1       8.845   2.073   1.807  1.00  0.00           H  
HETATM   56  H14 UNL     1       7.362  -0.529   2.468  1.00  0.00           H  
HETATM   57  H15 UNL     1       8.243  -0.086   0.891  1.00  0.00           H  
HETATM   58  H16 UNL     1       6.707   1.886   0.673  1.00  0.00           H  
HETATM   59  H17 UNL     1       5.923   1.416   2.187  1.00  0.00           H  
HETATM   60  H18 UNL     1       5.253  -0.739   1.347  1.00  0.00           H  
HETATM   61  H19 UNL     1       4.521   0.551   0.394  1.00  0.00           H  
HETATM   62  H20 UNL     1       7.004  -1.178  -0.196  1.00  0.00           H  
HETATM   63  H21 UNL     1       5.407  -1.445  -0.901  1.00  0.00           H  
HETATM   64  H22 UNL     1       7.024  -0.474  -2.453  1.00  0.00           H  
HETATM   65  H23 UNL     1       7.451   0.832  -1.284  1.00  0.00           H  
HETATM   66  H24 UNL     1       5.270   1.971  -1.598  1.00  0.00           H  
HETATM   67  H25 UNL     1       6.267   1.876  -3.036  1.00  0.00           H  
HETATM   68  H26 UNL     1       4.181   1.535  -3.731  1.00  0.00           H  
HETATM   69  H27 UNL     1       4.575  -1.226  -3.603  1.00  0.00           H  
HETATM   70  H28 UNL     1       2.929   1.266  -1.659  1.00  0.00           H  
HETATM   71  H29 UNL     1       2.342  -0.556  -4.028  1.00  0.00           H  
HETATM   72  H30 UNL     1       1.983   1.256  -3.869  1.00  0.00           H  
HETATM   73  H31 UNL     1       0.190  -0.534  -3.028  1.00  0.00           H  
HETATM   74  H32 UNL     1       0.669   0.952  -2.012  1.00  0.00           H  
HETATM   75  H33 UNL     1       1.425  -2.018  -1.645  1.00  0.00           H  
HETATM   76  H34 UNL     1       1.814   0.344   0.240  1.00  0.00           H  
HETATM   77  H35 UNL     1       2.045  -1.448   1.699  1.00  0.00           H  
HETATM   78  H36 UNL     1      -0.339  -1.869   0.408  1.00  0.00           H  
HETATM   79  H37 UNL     1      -0.010  -0.576   1.577  1.00  0.00           H  
HETATM   80  H38 UNL     1      -1.266  -0.166  -1.208  1.00  0.00           H  
HETATM   81  H39 UNL     1      -0.938   1.122   0.085  1.00  0.00           H  
HETATM   82  H40 UNL     1      -2.531  -1.436   0.549  1.00  0.00           H  
HETATM   83  H41 UNL     1      -2.269  -0.070   1.658  1.00  0.00           H  
HETATM   84  H42 UNL     1      -4.433   0.115   0.615  1.00  0.00           H  
HETATM   85  H43 UNL     1      -3.355   1.517   0.253  1.00  0.00           H  
HETATM   86  H44 UNL     1      -2.958   0.599  -2.044  1.00  0.00           H  
HETATM   87  H45 UNL     1      -4.151  -1.655  -0.977  1.00  0.00           H  
HETATM   88  H46 UNL     1      -5.185   1.049  -2.904  1.00  0.00           H  
HETATM   89  H47 UNL     1      -4.823   2.188  -1.582  1.00  0.00           H  
HETATM   90  H48 UNL     1      -6.540  -0.305  -1.333  1.00  0.00           H  
HETATM   91  H49 UNL     1      -6.212   0.831   0.002  1.00  0.00           H  
HETATM   92  H50 UNL     1      -7.459   1.540  -2.722  1.00  0.00           H  
HETATM   93  H51 UNL     1      -7.104   2.723  -1.396  1.00  0.00           H  
HETATM   94  H52 UNL     1      -8.941   0.321  -1.236  1.00  0.00           H  
HETATM   95  H53 UNL     1      -9.406   2.092  -1.393  1.00  0.00           H  
HETATM   96  H54 UNL     1      -8.325   2.482   0.863  1.00  0.00           H  
HETATM   97  H55 UNL     1      -8.003   0.695   0.961  1.00  0.00           H  
HETATM   98  H56 UNL     1     -10.757   1.871   0.508  1.00  0.00           H  
HETATM   99  H57 UNL     1     -11.014  -0.275  -0.281  1.00  0.00           H  
HETATM  100  H58 UNL     1      -9.378  -0.775   0.382  1.00  0.00           H  
HETATM  101  H59 UNL     1     -10.240  -1.693   2.210  1.00  0.00           H  
HETATM  102  H60 UNL     1     -12.578  -2.169   2.393  1.00  0.00           H  
HETATM  103  H61 UNL     1     -11.971  -2.436   0.748  1.00  0.00           H  
HETATM  104  H62 UNL     1     -14.572  -2.322   0.263  1.00  0.00           H  
HETATM  105  H63 UNL     1     -15.068  -0.692  -0.255  1.00  0.00           H  
HETATM  106  H64 UNL     1     -15.320  -1.140   1.444  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   64   65
CONECT   12   13   66   67
CONECT   13   14   15   68
CONECT   14   69
CONECT   15   16   42   70
CONECT   16   17   71   72
CONECT   17   18   73   74
CONECT   18   19   42   75
CONECT   19   20   21   76
CONECT   20   77
CONECT   21   22   78   79
CONECT   22   23   80   81
CONECT   23   24   82   83
CONECT   24   25   84   85
CONECT   25   26   27   86
CONECT   26   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   41   98
CONECT   33   34   99  100
CONECT   34   35   39  101
CONECT   35   36  102  103
CONECT   36   37   38   38
CONECT   37  104  105  106
CONECT   39   40   40   41
END

HMDB0041035
     RDKit          3D
Isoannonacin A
106107  0  0  0  0  0  0  0  0999 V2000
   13.0416   -0.3120    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6210   -1.4158    1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8325   -0.7951    2.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6134   -0.1017    1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8317    0.5152    2.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6039    1.2342    2.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6663    0.2716    1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    0.9962    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5093    0.0685    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758   -0.6269   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5736    0.2364   -1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706    1.1966   -2.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    0.6084   -3.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407   -0.3296   -3.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    0.3967   -2.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363    0.3044   -3.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -0.0325   -2.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -0.9335   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.6500   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756   -1.5807    0.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -0.7939    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656    0.0426   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780   -0.3417    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422    0.4458    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998    0.2690   -1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751   -1.0493   -1.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9947    1.0945   -1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2675    0.7276   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3454    1.6656   -1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6550    1.3501   -0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6548    1.4982    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0651    1.1434    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3438   -0.2696    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9488   -0.9297    1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2330   -1.6231    1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2843   -0.7290    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6210   -1.2462    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0550    0.4516    0.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0849    0.1949    2.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8843    0.2317    3.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1703    1.1679    2.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313   -0.7766   -1.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4056    0.5286    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8433   -0.6837   -0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1754   -0.0625   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9467   -2.1031    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4731   -2.0119    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4652   -1.6462    3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4686   -0.0976    3.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0554   -0.8990    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465    0.6963    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5014   -0.2968    3.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984    1.2436    3.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790    1.6151    3.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8445    2.0726    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615   -0.5286    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2426   -0.0861    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    1.8857    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233    1.4155    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528   -0.7387    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214    0.5509    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043   -1.1778   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4066   -1.4452   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0240   -0.4743   -2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4513    0.8320   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2696    1.9708   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2672    1.8759   -3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    1.5349   -3.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -1.2258   -3.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287    1.2656   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424   -0.5557   -4.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834    1.2558   -3.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -0.5342   -3.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694    0.9521   -2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246   -2.0176   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136    0.3439    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453   -1.4478    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393   -1.8686    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -0.5763    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -0.1660   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381    1.1224    0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -1.4359    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -0.0700    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334    0.1152    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555    1.5169    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    0.5990   -2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509   -1.6553   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849    1.0488   -2.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228    2.1885   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5403   -0.3048   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2122    0.8314    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4587    1.5403   -2.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1037    2.7231   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9410    0.3211   -1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4056    2.0923   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3245    2.4823    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0030    0.6952    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7570    1.8706    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0141   -0.2753   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3780   -0.7749    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2396   -1.6934    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5780   -2.1691    2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9706   -2.4357    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5723   -2.3219    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0676   -0.6919   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3197   -1.1401    1.4440 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
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 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
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 34 39  1  0
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 34101  1  0
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 37104  1  0
 37105  1  0
 37106  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Annonacin-a-one	HMDB
Annonacin-a-one, ((2,4-cis)-10R)-isomer	HMDB

Chemical Formula

C₃₅H₆₄O₇

Average Molecular Weight

596.8785

Monoisotopic Molecular Weight

596.465204402

IUPAC Name

5-{6,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one

Traditional Name

5-{6,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one

CAS Registry Number

123266-22-8

SMILES

CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCC(O)CCCCCC1CC(CC(C)=O)C(=O)O1

InChI Identifier

InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(37)18-13-12-14-20-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3

InChI Key

DGQPZGGOYKKJLX-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
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Alcohol
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	91 - 92 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00018 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0008 g/L	ALOGPS
logP	6.61	ALOGPS
logP	7.5	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.9	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	167.49 m³·mol⁻¹	ChemAxon
Polarizability	74.72 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]+	248.507	31661259
DarkChem	[M-H]-	244.334	31661259
DeepCCS	[M+H]+	243.953	30932474
DeepCCS	[M-H]-	241.595	30932474
DeepCCS	[M-2H]-	274.785	30932474
DeepCCS	[M+Na]+	250.046	30932474
AllCCS	[M+H]+	268.6	32859911
AllCCS	[M+H-H2O]+	267.5	32859911
AllCCS	[M+NH4]+	269.7	32859911
AllCCS	[M+Na]+	269.9	32859911
AllCCS	[M-H]-	238.2	32859911
AllCCS	[M+Na-2H]-	242.7	32859911
AllCCS	[M+HCOO]-	247.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoannonacin A	CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCC(O)CCCCCC1CC(CC(C)=O)C(=O)O1	4161.8	Standard polar	33892256
Isoannonacin A	CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCC(O)CCCCCC1CC(CC(C)=O)C(=O)O1	4208.3	Standard non polar	33892256
Isoannonacin A	CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCC(O)CCCCCC1CC(CC(C)=O)C(=O)O1	4476.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoannonacin A,1TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCCCC(O)CCCCCC2CC(CC(C)=O)C(=O)O2)O1	4550.4	Semi standard non polar	33892256
Isoannonacin A,1TMS,isomer #2	CCCCCCCCCCCCC(O)C1CCC(C(CCCCC(O)CCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O1	4546.4	Semi standard non polar	33892256
Isoannonacin A,1TMS,isomer #3	CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCC(CCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O1	4599.0	Semi standard non polar	33892256
Isoannonacin A,1TMS,isomer #4	CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCC(O)CCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O1	4675.9	Semi standard non polar	33892256
Isoannonacin A,1TMS,isomer #5	C=C(CC1CC(CCCCCC(O)CCCCC(O)C2CCC(C(O)CCCCCCCCCCCC)O2)OC1=O)O[Si](C)(C)C	4628.6	Semi standard non polar	33892256
Isoannonacin A,2TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCCCC(O)CCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O1	4471.3	Semi standard non polar	33892256
Isoannonacin A,2TMS,isomer #2	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCCCC(CCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O1	4497.2	Semi standard non polar	33892256
Isoannonacin A,2TMS,isomer #3	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCCCC(O)CCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O1	4590.2	Semi standard non polar	33892256
Isoannonacin A,2TMS,isomer #4	C=C(CC1CC(CCCCCC(O)CCCCC(O)C2CCC(C(CCCCCCCCCCCC)O[Si](C)(C)C)O2)OC1=O)O[Si](C)(C)C	4555.8	Semi standard non polar	33892256
Isoannonacin A,2TMS,isomer #5	CCCCCCCCCCCCC(O)C1CCC(C(CCCCC(CCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O[Si](C)(C)C)O1	4494.3	Semi standard non polar	33892256
Isoannonacin A,2TMS,isomer #6	CCCCCCCCCCCCC(O)C1CCC(C(CCCCC(O)CCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O1	4585.6	Semi standard non polar	33892256
Isoannonacin A,2TMS,isomer #7	C=C(CC1CC(CCCCCC(O)CCCCC(O[Si](C)(C)C)C2CCC(C(O)CCCCCCCCCCCC)O2)OC1=O)O[Si](C)(C)C	4550.0	Semi standard non polar	33892256
Isoannonacin A,2TMS,isomer #8	CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCC(CCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O1	4619.5	Semi standard non polar	33892256
Isoannonacin A,2TMS,isomer #9	C=C(CC1CC(CCCCCC(CCCCC(O)C2CCC(C(O)CCCCCCCCCCCC)O2)O[Si](C)(C)C)OC1=O)O[Si](C)(C)C	4580.6	Semi standard non polar	33892256
Isoannonacin A,3TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCCCC(CCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O[Si](C)(C)C)O1	4390.8	Semi standard non polar	33892256
Isoannonacin A,3TMS,isomer #2	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCCCC(O)CCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O1	4494.3	Semi standard non polar	33892256
Isoannonacin A,3TMS,isomer #3	C=C(CC1CC(CCCCCC(O)CCCCC(O[Si](C)(C)C)C2CCC(C(CCCCCCCCCCCC)O[Si](C)(C)C)O2)OC1=O)O[Si](C)(C)C	4478.3	Semi standard non polar	33892256
Isoannonacin A,3TMS,isomer #4	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCCCC(CCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O1	4507.2	Semi standard non polar	33892256
Isoannonacin A,3TMS,isomer #5	C=C(CC1CC(CCCCCC(CCCCC(O)C2CCC(C(CCCCCCCCCCCC)O[Si](C)(C)C)O2)O[Si](C)(C)C)OC1=O)O[Si](C)(C)C	4489.8	Semi standard non polar	33892256
Isoannonacin A,3TMS,isomer #6	CCCCCCCCCCCCC(O)C1CCC(C(CCCCC(CCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O[Si](C)(C)C)O1	4503.4	Semi standard non polar	33892256
Isoannonacin A,3TMS,isomer #7	C=C(CC1CC(CCCCCC(CCCCC(O[Si](C)(C)C)C2CCC(C(O)CCCCCCCCCCCC)O2)O[Si](C)(C)C)OC1=O)O[Si](C)(C)C	4483.7	Semi standard non polar	33892256
Isoannonacin A,4TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCCCC(CCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O[Si](C)(C)C)O1	4408.3	Semi standard non polar	33892256
Isoannonacin A,4TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCCCC(CCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O[Si](C)(C)C)O1	4292.3	Standard non polar	33892256
Isoannonacin A,4TMS,isomer #2	C=C(CC1CC(CCCCCC(CCCCC(O[Si](C)(C)C)C2CCC(C(CCCCCCCCCCCC)O[Si](C)(C)C)O2)O[Si](C)(C)C)OC1=O)O[Si](C)(C)C	4403.1	Semi standard non polar	33892256
Isoannonacin A,4TMS,isomer #2	C=C(CC1CC(CCCCCC(CCCCC(O[Si](C)(C)C)C2CCC(C(CCCCCCCCCCCC)O[Si](C)(C)C)O2)O[Si](C)(C)C)OC1=O)O[Si](C)(C)C	4236.8	Standard non polar	33892256
Isoannonacin A,1TBDMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCCCC(O)CCCCCC2CC(CC(C)=O)C(=O)O2)O1	4794.5	Semi standard non polar	33892256
Isoannonacin A,1TBDMS,isomer #2	CCCCCCCCCCCCC(O)C1CCC(C(CCCCC(O)CCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	4791.6	Semi standard non polar	33892256
Isoannonacin A,1TBDMS,isomer #3	CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCC(CCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	4822.3	Semi standard non polar	33892256
Isoannonacin A,1TBDMS,isomer #4	CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCC(O)CCCCCC2CC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O2)O1	4898.5	Semi standard non polar	33892256
Isoannonacin A,1TBDMS,isomer #5	C=C(CC1CC(CCCCCC(O)CCCCC(O)C2CCC(C(O)CCCCCCCCCCCC)O2)OC1=O)O[Si](C)(C)C(C)(C)C	4877.9	Semi standard non polar	33892256
Isoannonacin A,2TBDMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(CCCCC(O)CCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	4960.4	Semi standard non polar	33892256
Isoannonacin A,2TBDMS,isomer #2	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCCCC(CCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	4975.8	Semi standard non polar	33892256
Isoannonacin A,2TBDMS,isomer #3	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCCCC(O)CCCCCC2CC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O2)O1	5049.4	Semi standard non polar	33892256
Isoannonacin A,2TBDMS,isomer #4	C=C(CC1CC(CCCCCC(O)CCCCC(O)C2CCC(C(CCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O2)OC1=O)O[Si](C)(C)C(C)(C)C	5022.8	Semi standard non polar	33892256
Isoannonacin A,2TBDMS,isomer #5	CCCCCCCCCCCCC(O)C1CCC(C(CCCCC(CCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	4972.9	Semi standard non polar	33892256
Isoannonacin A,2TBDMS,isomer #6	CCCCCCCCCCCCC(O)C1CCC(C(CCCCC(O)CCCCCC2CC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	5048.3	Semi standard non polar	33892256
Isoannonacin A,2TBDMS,isomer #7	C=C(CC1CC(CCCCCC(O)CCCCC(O[Si](C)(C)C(C)(C)C)C2CCC(C(O)CCCCCCCCCCCC)O2)OC1=O)O[Si](C)(C)C(C)(C)C	5020.7	Semi standard non polar	33892256
Isoannonacin A,2TBDMS,isomer #8	CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCC(CCCCCC2CC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	5083.4	Semi standard non polar	33892256
Isoannonacin A,2TBDMS,isomer #9	C=C(CC1CC(CCCCCC(CCCCC(O)C2CCC(C(O)CCCCCCCCCCCC)O2)O[Si](C)(C)C(C)(C)C)OC1=O)O[Si](C)(C)C(C)(C)C	5050.9	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 - Isoannonacin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8289240000-bc8155ce7f5e3bad622d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoannonacin A GC-MS (1 TMS) - 70eV, Positive	splash10-0006-6029213000-b9eccbc1e19201ee394f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoannonacin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoannonacin A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoannonacin A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoannonacin A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoannonacin A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoannonacin A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoannonacin A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoannonacin A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoannonacin A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoannonacin A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoannonacin A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoannonacin A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoannonacin A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoannonacin A GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoannonacin A GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoannonacin A GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoannonacin A GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoannonacin A GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoannonacin A GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoannonacin A GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoannonacin A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoannonacin A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoannonacin A GC-MS (TBDMS_1_3) - 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 - Isoannonacin A 10V, Positive-QTOF	splash10-01t9-0000190000-e94dbe86fae8c6786cdb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoannonacin A 20V, Positive-QTOF	splash10-03fr-9750780000-d90ba7314f240226ba99	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoannonacin A 40V, Positive-QTOF	splash10-0rk9-9332300000-c1e170f1d0594d03c7c5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoannonacin A 10V, Negative-QTOF	splash10-0002-0000090000-e861df431dbbf76f5c23	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoannonacin A 20V, Negative-QTOF	splash10-00mk-1222090000-80cc31baa1e0103c4950	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoannonacin A 40V, Negative-QTOF	splash10-0a4m-9243000000-80e4012939d2aaeb6e35	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoannonacin A 10V, Negative-QTOF	splash10-0002-0001090000-7f3a1dbb9b5ece334295	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoannonacin A 20V, Negative-QTOF	splash10-054k-4328290000-52d076a6329556d7f54c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoannonacin A 40V, Negative-QTOF	splash10-0a4i-9003010000-fe6c70f46923bbc7433c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoannonacin A 10V, Positive-QTOF	splash10-03fr-0001090000-d8a59a570b03ba24d2f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoannonacin A 20V, Positive-QTOF	splash10-03fr-2224190000-d13511762c241dc2bd64	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoannonacin A 40V, Positive-QTOF	splash10-0536-9212100000-e4355bea68b69feb6b31	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB021543

KNApSAcK ID

C00052493

Chemspider ID

113519

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

128014

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1888901

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 Isoannonacin A (HMDB0041035)

MOL for HMDB0041035 (Isoannonacin A)

3D MOL for HMDB0041035 (Isoannonacin A)

3D SDF for HMDB0041035 (Isoannonacin A)

3D-SDF for HMDB0041035 (Isoannonacin A)

PDB for HMDB0041035 (Isoannonacin A)

3D PDB for HMDB0041035 (Isoannonacin A)

SMILES for HMDB0041035 (Isoannonacin A)

INCHI for HMDB0041035 (Isoannonacin A)

Structure for HMDB0041035 (Isoannonacin A)

3D Structure for HMDB0041035 (Isoannonacin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra