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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:26:01 UTC

Update Date

2021-09-26 23:17:21 UTC

HMDB ID

HMDB0259661

Secondary Accession Numbers

None

Metabolite Identification

Common Name

17-Aminogeldanamycin

Description

17-Aminogeldanamycin belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Based on a literature review a significant number of articles have been published on 17-Aminogeldanamycin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 17-aminogeldanamycin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 17-Aminogeldanamycin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309122100262D          

 39 40  0  0  0  0            999 V2000
    3.7245   -0.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304   -0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624   -0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735   -1.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7394   -2.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506   -2.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3165   -3.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2276   -4.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4729   -4.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070   -4.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523   -4.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864   -3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752   -3.0366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093   -2.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546   -2.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -2.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -2.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -1.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982   -1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116   -1.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634   -5.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0712   -3.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7371   -3.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053   -2.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -1.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417   -0.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489   -1.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -1.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225   -0.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    1.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901    2.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 27  1  0  0  0  0
 14 28  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  8 35  1  0  0  0  0
  6 36  1  0  0  0  0
  5 37  1  0  0  0  0
  4 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

HMDB0259661
     RDKit          3D
17-Aminogeldanamycin
 78 79  0  0  0  0  0  0  0  0999 V2000
    3.6000    2.8197   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    1.8720   -0.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    1.4813    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311    1.7725    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    2.9338    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    4.1373    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    4.3679   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036    4.9059   -2.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340    4.2044   -1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943    4.6047   -3.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180    3.6775   -1.2358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227    2.5823   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969    2.9889    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789    2.1605    1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828    2.5912    2.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758    0.8023    1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622   -0.0387    2.7491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049    0.3243    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456   -1.0665    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -2.0751    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0951   -2.6804    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441   -3.2423    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -3.2176   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522   -2.7249   -2.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902   -3.6288   -3.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -2.2480   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779   -1.8050   -2.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563   -2.7028    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -4.1899    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -1.9692    1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936   -0.7380    1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -0.0579    2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -0.0010    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690   -0.0504    0.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560   -0.5656    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224   -0.6149    0.4438 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396   -1.0248   -1.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    1.2052   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    0.7528   -1.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    2.4351   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459    3.0908   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926    3.6680   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    2.0740    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    0.8603    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179    2.9931    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458    4.9868    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    5.4948   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    5.5927   -2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    4.0853   -2.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723    4.3100   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964    4.0272    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187    0.0183    3.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716   -0.6550    2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594   -1.4441    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -1.2138    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353   -1.6637   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106   -3.7688    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285   -2.5842    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8593   -2.2235   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -3.1975    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572   -4.2298    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -4.2429   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -4.5415   -2.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -3.1631   -4.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454   -3.8599   -3.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -1.3548   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -0.9716   -2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -2.4429   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -4.3800    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498   -4.7033   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -4.5549    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   -2.5244    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024   -0.1726    2.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -0.6050    3.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940    0.9900    2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -0.4485   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0845    0.0297   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -1.2535    1.1661 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
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 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 18 38  1  0
 38 39  2  0
 33  3  1  0
 38 12  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
 11 50  1  0
 13 51  1  0
 17 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 36 77  1  0
 36 78  1  0
M  END

  Mrv1652309122100262D          

 39 40  0  0  0  0            999 V2000
    3.7245   -0.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304   -0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624   -0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735   -1.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7394   -2.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506   -2.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3165   -3.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2276   -4.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4729   -4.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070   -4.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523   -4.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864   -3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752   -3.0366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093   -2.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546   -2.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -2.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -2.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2323   -1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982   -1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116   -1.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634   -5.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0712   -3.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7371   -3.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053   -2.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -1.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417   -0.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489   -1.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -1.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225   -0.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    1.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901    2.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 27  1  0  0  0  0
 14 28  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  8 35  1  0  0  0  0
  6 36  1  0  0  0  0
  5 37  1  0  0  0  0
  4 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259661

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1CC(C)CC2=C(N)C(=O)C=C(NC(=O)C(C)=CC=CC(OC)C(OC(N)=O)C(C)=CC(C)C1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-9,12-14,16,21-22,24,26,33H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)

> <INCHI_KEY>
XYFFWTYOFPSZRM-UHFFFAOYSA-N

> <FORMULA>
C28H39N3O8

> <MOLECULAR_WEIGHT>
545.633

> <EXACT_MASS>
545.273715228

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.16294513196159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.4011863743333337

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.921321173220733

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.775279597045333

> <JCHEM_PKA_STRONGEST_BASIC>
-3.277105569379688

> <JCHEM_POLAR_SURFACE_AREA>
180.27

> <JCHEM_REFRACTIVITY>
149.5856

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259661
     RDKit          3D
17-Aminogeldanamycin
 78 79  0  0  0  0  0  0  0  0999 V2000
    3.6000    2.8197   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    1.8720   -0.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    1.4813    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311    1.7725    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    2.9338    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    4.1373    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    4.3679   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036    4.9059   -2.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340    4.2044   -1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943    4.6047   -3.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180    3.6775   -1.2358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227    2.5823   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969    2.9889    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789    2.1605    1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828    2.5912    2.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758    0.8023    1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622   -0.0387    2.7491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049    0.3243    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456   -1.0665    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -2.0751    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0951   -2.6804    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441   -3.2423    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -3.2176   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522   -2.7249   -2.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902   -3.6288   -3.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -2.2480   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779   -1.8050   -2.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563   -2.7028    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -4.1899    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -1.9692    1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936   -0.7380    1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -0.0579    2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -0.0010    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690   -0.0504    0.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560   -0.5656    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224   -0.6149    0.4438 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396   -1.0248   -1.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    1.2052   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    0.7528   -1.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    2.4351   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459    3.0908   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926    3.6680   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    2.0740    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    0.8603    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179    2.9931    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458    4.9868    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    5.4948   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    5.5927   -2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    4.0853   -2.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723    4.3100   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964    4.0272    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187    0.0183    3.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716   -0.6550    2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594   -1.4441    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -1.2138    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353   -1.6637   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106   -3.7688    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285   -2.5842    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8593   -2.2235   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -3.1975    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572   -4.2298    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -4.2429   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -4.5415   -2.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -3.1631   -4.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454   -3.8599   -3.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -1.3548   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -0.9716   -2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -2.4429   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -4.3800    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498   -4.7033   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -4.5549    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   -2.5244    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024   -0.1726    2.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -0.6050    3.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940    0.9900    2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -0.4485   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0845    0.0297   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -1.2535    1.1661 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 18 38  1  0
 38 39  2  0
 33  3  1  0
 38 12  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
 11 50  1  0
 13 51  1  0
 17 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 36 77  1  0
 36 78  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       6.952  -1.110   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.843  -0.041   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.474   1.364   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.005   1.198   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.321  -0.309   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.636  -1.362   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.471  -2.893   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.714  -3.803   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.548  -5.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.791  -6.243   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.625  -7.774   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.216  -8.396   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.973  -7.487   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.564  -8.108   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.321  -7.199   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.912  -7.821   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       6.487  -5.668   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.244  -4.759   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.835  -5.381   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.592  -4.472   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.183  -5.094   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.758  -2.941   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.167  -2.319   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.333  -0.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.410  -3.228   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.819  -2.606   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       1.515  -2.032   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       7.398  -9.640   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.200  -5.621   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.443  -6.530   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.957  -4.712   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.122  -3.181   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.651  -1.715   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      13.531  -2.559   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      11.488  -2.471   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.058  -0.771   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.322  -1.482   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.039   2.339   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.568   3.805   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   38                                                  
CONECT    5    4    6   37                                                  
CONECT    6    5    7   36                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   35                                                  
CONECT    9    8   10   31                                                  
CONECT   10    9   11   29                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   28                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23    2                                                       
CONECT   25   23   18   26                                                  
CONECT   26   25                                                            
CONECT   27   22                                                            
CONECT   28   14                                                            
CONECT   29   10   30                                                       
CONECT   30   29                                                            
CONECT   31    9   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35    8                                                            
CONECT   36    6                                                            
CONECT   37    5                                                            
CONECT   38    4   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

COMPND    HMDB0259661
HETATM    1  C1  UNL     1       3.600   2.820  -0.943  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.588   1.872  -0.913  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.353   1.481   0.402  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.931   1.772   0.706  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.363   2.934   0.833  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.462   4.137   0.034  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.081   4.368  -1.207  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.204   4.906  -2.099  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.234   4.204  -1.817  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.294   4.605  -3.060  1.00  0.00           O  
HETATM   11  N1  UNL     1      -2.418   3.678  -1.236  1.00  0.00           N  
HETATM   12  C9  UNL     1      -2.723   2.582  -0.369  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.597   2.989   0.608  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.079   2.161   1.674  1.00  0.00           C  
HETATM   15  O3  UNL     1      -4.883   2.591   2.545  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.576   0.802   1.674  1.00  0.00           C  
HETATM   17  N2  UNL     1      -4.062  -0.039   2.749  1.00  0.00           N  
HETATM   18  C13 UNL     1      -2.705   0.324   0.738  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.346  -1.066   1.115  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.716  -2.075   0.065  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.095  -2.680   0.289  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.744  -3.242   0.052  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.761  -3.218  -1.081  1.00  0.00           C  
HETATM   24  O4  UNL     1      -1.452  -2.725  -2.217  1.00  0.00           O  
HETATM   25  C19 UNL     1      -1.490  -3.629  -3.248  1.00  0.00           C  
HETATM   26  C20 UNL     1       0.368  -2.248  -0.862  1.00  0.00           C  
HETATM   27  O5  UNL     1       0.878  -1.805  -2.107  1.00  0.00           O  
HETATM   28  C21 UNL     1       1.456  -2.703   0.047  1.00  0.00           C  
HETATM   29  C22 UNL     1       1.515  -4.190   0.267  1.00  0.00           C  
HETATM   30  C23 UNL     1       1.444  -1.969   1.342  1.00  0.00           C  
HETATM   31  C24 UNL     1       1.894  -0.738   1.494  1.00  0.00           C  
HETATM   32  C25 UNL     1       1.586  -0.058   2.784  1.00  0.00           C  
HETATM   33  C26 UNL     1       2.680  -0.001   0.486  1.00  0.00           C  
HETATM   34  O6  UNL     1       4.069  -0.050   0.866  1.00  0.00           O  
HETATM   35  C27 UNL     1       5.056  -0.566   0.068  1.00  0.00           C  
HETATM   36  N3  UNL     1       6.422  -0.615   0.444  1.00  0.00           N  
HETATM   37  O7  UNL     1       4.740  -1.025  -1.065  1.00  0.00           O  
HETATM   38  C28 UNL     1      -2.244   1.205  -0.333  1.00  0.00           C  
HETATM   39  O8  UNL     1      -1.398   0.753  -1.271  1.00  0.00           O  
HETATM   40  H1  UNL     1       4.551   2.435  -0.527  1.00  0.00           H  
HETATM   41  H2  UNL     1       3.746   3.091  -2.010  1.00  0.00           H  
HETATM   42  H3  UNL     1       3.293   3.668  -0.320  1.00  0.00           H  
HETATM   43  H4  UNL     1       3.056   2.074   1.043  1.00  0.00           H  
HETATM   44  H5  UNL     1       0.316   0.860   0.843  1.00  0.00           H  
HETATM   45  H6  UNL     1      -0.318   2.993   1.726  1.00  0.00           H  
HETATM   46  H7  UNL     1       0.946   4.987   0.610  1.00  0.00           H  
HETATM   47  H8  UNL     1       1.928   5.495  -1.547  1.00  0.00           H  
HETATM   48  H9  UNL     1       0.757   5.593  -2.853  1.00  0.00           H  
HETATM   49  H10 UNL     1       1.666   4.085  -2.681  1.00  0.00           H  
HETATM   50  H11 UNL     1      -3.272   4.310  -1.536  1.00  0.00           H  
HETATM   51  H12 UNL     1      -3.996   4.027   0.607  1.00  0.00           H  
HETATM   52  H13 UNL     1      -3.519   0.018   3.632  1.00  0.00           H  
HETATM   53  H14 UNL     1      -4.872  -0.655   2.688  1.00  0.00           H  
HETATM   54  H15 UNL     1      -2.959  -1.444   2.015  1.00  0.00           H  
HETATM   55  H16 UNL     1      -1.337  -1.214   1.567  1.00  0.00           H  
HETATM   56  H17 UNL     1      -2.735  -1.664  -0.967  1.00  0.00           H  
HETATM   57  H18 UNL     1      -4.111  -3.769   0.047  1.00  0.00           H  
HETATM   58  H19 UNL     1      -4.429  -2.584   1.339  1.00  0.00           H  
HETATM   59  H20 UNL     1      -4.859  -2.223  -0.386  1.00  0.00           H  
HETATM   60  H21 UNL     1      -1.202  -3.197   1.039  1.00  0.00           H  
HETATM   61  H22 UNL     1      -2.257  -4.230   0.066  1.00  0.00           H  
HETATM   62  H23 UNL     1      -0.409  -4.243  -1.318  1.00  0.00           H  
HETATM   63  H24 UNL     1      -2.002  -4.541  -2.902  1.00  0.00           H  
HETATM   64  H25 UNL     1      -2.083  -3.163  -4.068  1.00  0.00           H  
HETATM   65  H26 UNL     1      -0.445  -3.860  -3.601  1.00  0.00           H  
HETATM   66  H27 UNL     1      -0.079  -1.355  -0.400  1.00  0.00           H  
HETATM   67  H28 UNL     1       0.431  -0.972  -2.382  1.00  0.00           H  
HETATM   68  H29 UNL     1       2.435  -2.443  -0.455  1.00  0.00           H  
HETATM   69  H30 UNL     1       2.521  -4.380   0.747  1.00  0.00           H  
HETATM   70  H31 UNL     1       1.550  -4.703  -0.704  1.00  0.00           H  
HETATM   71  H32 UNL     1       0.754  -4.555   0.968  1.00  0.00           H  
HETATM   72  H33 UNL     1       1.021  -2.524   2.215  1.00  0.00           H  
HETATM   73  H34 UNL     1       0.502  -0.173   2.988  1.00  0.00           H  
HETATM   74  H35 UNL     1       2.094  -0.605   3.637  1.00  0.00           H  
HETATM   75  H36 UNL     1       1.894   0.990   2.820  1.00  0.00           H  
HETATM   76  H37 UNL     1       2.655  -0.449  -0.527  1.00  0.00           H  
HETATM   77  H38 UNL     1       7.085   0.030  -0.032  1.00  0.00           H  
HETATM   78  H39 UNL     1       6.811  -1.254   1.166  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4   33   43
CONECT    4    5    5   44
CONECT    5    6   45
CONECT    6    7    7   46
CONECT    7    8    9
CONECT    8   47   48   49
CONECT    9   10   10   11
CONECT   11   12   50
CONECT   12   13   13   38
CONECT   13   14   51
CONECT   14   15   15   16
CONECT   16   17   18   18
CONECT   17   52   53
CONECT   18   19   38
CONECT   19   20   54   55
CONECT   20   21   22   56
CONECT   21   57   58   59
CONECT   22   23   60   61
CONECT   23   24   26   62
CONECT   24   25
CONECT   25   63   64   65
CONECT   26   27   28   66
CONECT   27   67
CONECT   28   29   30   68
CONECT   29   69   70   71
CONECT   30   31   31   72
CONECT   31   32   33
CONECT   32   73   74   75
CONECT   33   34   76
CONECT   34   35
CONECT   35   36   37   37
CONECT   36   77   78
CONECT   38   39   39
END

HMDB0259661
     RDKit          3D
17-Aminogeldanamycin
 78 79  0  0  0  0  0  0  0  0999 V2000
    3.6000    2.8197   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    1.8720   -0.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    1.4813    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311    1.7725    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    2.9338    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    4.1373    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    4.3679   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036    4.9059   -2.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340    4.2044   -1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943    4.6047   -3.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180    3.6775   -1.2358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227    2.5823   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969    2.9889    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789    2.1605    1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828    2.5912    2.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758    0.8023    1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622   -0.0387    2.7491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049    0.3243    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456   -1.0665    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -2.0751    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0951   -2.6804    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441   -3.2423    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -3.2176   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522   -2.7249   -2.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902   -3.6288   -3.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -2.2480   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779   -1.8050   -2.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563   -2.7028    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -4.1899    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -1.9692    1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936   -0.7380    1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -0.0579    2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -0.0010    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690   -0.0504    0.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560   -0.5656    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224   -0.6149    0.4438 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396   -1.0248   -1.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    1.2052   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    0.7528   -1.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    2.4351   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459    3.0908   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926    3.6680   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    2.0740    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    0.8603    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179    2.9931    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458    4.9868    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    5.4948   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    5.5927   -2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    4.0853   -2.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723    4.3100   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964    4.0272    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187    0.0183    3.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716   -0.6550    2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594   -1.4441    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -1.2138    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353   -1.6637   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106   -3.7688    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285   -2.5842    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8593   -2.2235   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -3.1975    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572   -4.2298    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -4.2429   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -4.5415   -2.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -3.1631   -4.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454   -3.8599   -3.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -1.3548   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -0.9716   -2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -2.4429   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -4.3800    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498   -4.7033   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -4.5549    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   -2.5244    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024   -0.1726    2.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -0.6050    3.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940    0.9900    2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -0.4485   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0845    0.0297   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -1.2535    1.1661 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 18 38  1  0
 38 39  2  0
 33  3  1  0
 38 12  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
 11 50  1  0
 13 51  1  0
 17 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 36 77  1  0
 36 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
({19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl}oxy)methanimidate	HMDB

Chemical Formula

C₂₈H₃₉N₃O₈

Average Molecular Weight

545.633

Monoisotopic Molecular Weight

545.273715228

IUPAC Name

19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

Traditional Name

19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

CAS Registry Number

Not Available

SMILES

COC1CC(C)CC2=C(N)C(=O)C=C(NC(=O)C(C)=CC=CC(OC)C(OC(N)=O)C(C)=CC(C)C1O)C2=O

InChI Identifier

InChI=1S/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-9,12-14,16,21-22,24,26,33H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)

InChI Key

XYFFWTYOFPSZRM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Vinylogous amide
Carbamic acid ester
Amino acid or derivatives
Carboxamide group
Ketone
Lactam
Carbonic acid derivative
Secondary alcohol
Cyclic ketone
Secondary carboxylic acid amide
Carboxylic acid derivative
Dialkyl ether
Enamine
Ether
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Amine
Alcohol
Primary aliphatic amine
Carbonyl group
Organonitrogen compound
Organooxygen compound
Primary amine
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	1.97	ALOGPS
logP	1.4	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.78	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	180.27 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	149.59 m³·mol⁻¹	ChemAxon
Polarizability	55.16 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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
DeepCCS	[M+H]+	227.248	30932474
DeepCCS	[M-H]-	224.852	30932474
DeepCCS	[M-2H]-	257.736	30932474
DeepCCS	[M+Na]+	233.16	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
17-Aminogeldanamycin	COC1CC(C)CC2=C(N)C(=O)C=C(NC(=O)C(C)=CC=CC(OC)C(OC(N)=O)C(C)=CC(C)C1O)C2=O	6381.0	Standard polar	33892256
17-Aminogeldanamycin	COC1CC(C)CC2=C(N)C(=O)C=C(NC(=O)C(C)=CC=CC(OC)C(OC(N)=O)C(C)=CC(C)C1O)C2=O	3045.7	Standard non polar	33892256
17-Aminogeldanamycin	COC1CC(C)CC2=C(N)C(=O)C=C(NC(=O)C(C)=CC=CC(OC)C(OC(N)=O)C(C)=CC(C)C1O)C2=O	4141.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
17-Aminogeldanamycin,2TMS,isomer #1	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	4507.1	Semi standard non polar	33892256
17-Aminogeldanamycin,2TMS,isomer #1	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	3983.0	Standard non polar	33892256
17-Aminogeldanamycin,2TMS,isomer #1	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	6723.4	Standard polar	33892256
17-Aminogeldanamycin,2TMS,isomer #2	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	4486.4	Semi standard non polar	33892256
17-Aminogeldanamycin,2TMS,isomer #2	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	3998.5	Standard non polar	33892256
17-Aminogeldanamycin,2TMS,isomer #2	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	7038.9	Standard polar	33892256
17-Aminogeldanamycin,2TMS,isomer #3	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	4379.7	Semi standard non polar	33892256
17-Aminogeldanamycin,2TMS,isomer #3	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	3835.5	Standard non polar	33892256
17-Aminogeldanamycin,2TMS,isomer #3	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	6761.1	Standard polar	33892256
17-Aminogeldanamycin,2TMS,isomer #4	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	4560.7	Semi standard non polar	33892256
17-Aminogeldanamycin,2TMS,isomer #4	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	4106.3	Standard non polar	33892256
17-Aminogeldanamycin,2TMS,isomer #4	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	6863.7	Standard polar	33892256
17-Aminogeldanamycin,2TMS,isomer #5	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O	4475.5	Semi standard non polar	33892256
17-Aminogeldanamycin,2TMS,isomer #5	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O	3923.0	Standard non polar	33892256
17-Aminogeldanamycin,2TMS,isomer #5	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O	6344.2	Standard polar	33892256
17-Aminogeldanamycin,2TMS,isomer #6	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N([Si](C)(C)C)[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O	4544.7	Semi standard non polar	33892256
17-Aminogeldanamycin,2TMS,isomer #6	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N([Si](C)(C)C)[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O	4033.0	Standard non polar	33892256
17-Aminogeldanamycin,2TMS,isomer #6	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N([Si](C)(C)C)[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O	6723.7	Standard polar	33892256
17-Aminogeldanamycin,2TMS,isomer #7	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	4392.7	Semi standard non polar	33892256
17-Aminogeldanamycin,2TMS,isomer #7	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	3950.2	Standard non polar	33892256
17-Aminogeldanamycin,2TMS,isomer #7	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	6785.9	Standard polar	33892256
17-Aminogeldanamycin,2TMS,isomer #8	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=O	4528.0	Semi standard non polar	33892256
17-Aminogeldanamycin,2TMS,isomer #8	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=O	4069.8	Standard non polar	33892256
17-Aminogeldanamycin,2TMS,isomer #8	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=O	7243.0	Standard polar	33892256
17-Aminogeldanamycin,3TMS,isomer #1	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	4506.6	Semi standard non polar	33892256
17-Aminogeldanamycin,3TMS,isomer #1	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	4143.3	Standard non polar	33892256
17-Aminogeldanamycin,3TMS,isomer #1	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	6529.2	Standard polar	33892256
17-Aminogeldanamycin,3TMS,isomer #10	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=O	4364.6	Semi standard non polar	33892256
17-Aminogeldanamycin,3TMS,isomer #10	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=O	4050.5	Standard non polar	33892256
17-Aminogeldanamycin,3TMS,isomer #10	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=O	6689.3	Standard polar	33892256
17-Aminogeldanamycin,3TMS,isomer #2	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	4445.4	Semi standard non polar	33892256
17-Aminogeldanamycin,3TMS,isomer #2	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	3965.9	Standard non polar	33892256
17-Aminogeldanamycin,3TMS,isomer #2	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	5989.3	Standard polar	33892256
17-Aminogeldanamycin,3TMS,isomer #3	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N([Si](C)(C)C)[Si](C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	4479.2	Semi standard non polar	33892256
17-Aminogeldanamycin,3TMS,isomer #3	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N([Si](C)(C)C)[Si](C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	4061.3	Standard non polar	33892256
17-Aminogeldanamycin,3TMS,isomer #3	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N([Si](C)(C)C)[Si](C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	6413.8	Standard polar	33892256
17-Aminogeldanamycin,3TMS,isomer #4	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	4367.9	Semi standard non polar	33892256
17-Aminogeldanamycin,3TMS,isomer #4	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	3977.9	Standard non polar	33892256
17-Aminogeldanamycin,3TMS,isomer #4	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	6454.1	Standard polar	33892256
17-Aminogeldanamycin,3TMS,isomer #5	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=O	4460.1	Semi standard non polar	33892256
17-Aminogeldanamycin,3TMS,isomer #5	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=O	4094.5	Standard non polar	33892256
17-Aminogeldanamycin,3TMS,isomer #5	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=O	6995.6	Standard polar	33892256
17-Aminogeldanamycin,3TMS,isomer #6	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	4466.8	Semi standard non polar	33892256
17-Aminogeldanamycin,3TMS,isomer #6	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	4068.6	Standard non polar	33892256
17-Aminogeldanamycin,3TMS,isomer #6	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	6108.0	Standard polar	33892256
17-Aminogeldanamycin,3TMS,isomer #7	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N([Si](C)(C)C)[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	4539.5	Semi standard non polar	33892256
17-Aminogeldanamycin,3TMS,isomer #7	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N([Si](C)(C)C)[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	4187.9	Standard non polar	33892256
17-Aminogeldanamycin,3TMS,isomer #7	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N([Si](C)(C)C)[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	6509.3	Standard polar	33892256
17-Aminogeldanamycin,3TMS,isomer #8	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=O	4513.5	Semi standard non polar	33892256
17-Aminogeldanamycin,3TMS,isomer #8	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=O	4202.2	Standard non polar	33892256
17-Aminogeldanamycin,3TMS,isomer #8	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=O	6783.6	Standard polar	33892256
17-Aminogeldanamycin,3TMS,isomer #9	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N([Si](C)(C)C)[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O	4402.8	Semi standard non polar	33892256
17-Aminogeldanamycin,3TMS,isomer #9	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N([Si](C)(C)C)[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O	4020.3	Standard non polar	33892256
17-Aminogeldanamycin,3TMS,isomer #9	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N([Si](C)(C)C)[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O	5951.4	Standard polar	33892256
17-Aminogeldanamycin,4TMS,isomer #1	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	4446.3	Semi standard non polar	33892256
17-Aminogeldanamycin,4TMS,isomer #1	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	4102.9	Standard non polar	33892256
17-Aminogeldanamycin,4TMS,isomer #1	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	5734.3	Standard polar	33892256
17-Aminogeldanamycin,4TMS,isomer #2	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N([Si](C)(C)C)[Si](C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	4487.6	Semi standard non polar	33892256
17-Aminogeldanamycin,4TMS,isomer #2	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N([Si](C)(C)C)[Si](C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	4217.6	Standard non polar	33892256
17-Aminogeldanamycin,4TMS,isomer #2	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N([Si](C)(C)C)[Si](C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	6182.2	Standard polar	33892256
17-Aminogeldanamycin,4TMS,isomer #3	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=O	4472.9	Semi standard non polar	33892256
17-Aminogeldanamycin,4TMS,isomer #3	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=O	4238.8	Standard non polar	33892256
17-Aminogeldanamycin,4TMS,isomer #3	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=O	6457.1	Standard polar	33892256
17-Aminogeldanamycin,4TMS,isomer #4	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N([Si](C)(C)C)[Si](C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	4353.5	Semi standard non polar	33892256
17-Aminogeldanamycin,4TMS,isomer #4	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N([Si](C)(C)C)[Si](C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	4052.2	Standard non polar	33892256
17-Aminogeldanamycin,4TMS,isomer #4	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N([Si](C)(C)C)[Si](C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	5583.9	Standard polar	33892256
17-Aminogeldanamycin,4TMS,isomer #5	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=O	4334.0	Semi standard non polar	33892256
17-Aminogeldanamycin,4TMS,isomer #5	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=O	4084.8	Standard non polar	33892256
17-Aminogeldanamycin,4TMS,isomer #5	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=O	6357.1	Standard polar	33892256
17-Aminogeldanamycin,4TMS,isomer #6	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N([Si](C)(C)C)[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	4409.8	Semi standard non polar	33892256
17-Aminogeldanamycin,4TMS,isomer #6	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N([Si](C)(C)C)[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	4155.4	Standard non polar	33892256
17-Aminogeldanamycin,4TMS,isomer #6	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N([Si](C)(C)C)[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C)C2=O	5674.7	Standard polar	33892256
17-Aminogeldanamycin,4TMS,isomer #7	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=O	4439.1	Semi standard non polar	33892256
17-Aminogeldanamycin,4TMS,isomer #7	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=O	4175.9	Standard non polar	33892256
17-Aminogeldanamycin,4TMS,isomer #7	COC1C=CC=C(C)C(=O)N([Si](C)(C)C)C2=CC(=O)C(N[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=O	5998.8	Standard polar	33892256
17-Aminogeldanamycin,4TMS,isomer #8	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N([Si](C)(C)C)[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=O	4501.9	Semi standard non polar	33892256
17-Aminogeldanamycin,4TMS,isomer #8	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N([Si](C)(C)C)[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=O	4291.2	Standard non polar	33892256
17-Aminogeldanamycin,4TMS,isomer #8	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N([Si](C)(C)C)[Si](C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C2=O	6413.5	Standard polar	33892256
17-Aminogeldanamycin,2TBDMS,isomer #1	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	4912.6	Semi standard non polar	33892256
17-Aminogeldanamycin,2TBDMS,isomer #1	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	4345.7	Standard non polar	33892256
17-Aminogeldanamycin,2TBDMS,isomer #1	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	6821.6	Standard polar	33892256
17-Aminogeldanamycin,2TBDMS,isomer #2	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C(C)(C)C)C2=O	4896.6	Semi standard non polar	33892256
17-Aminogeldanamycin,2TBDMS,isomer #2	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C(C)(C)C)C2=O	4356.8	Standard non polar	33892256
17-Aminogeldanamycin,2TBDMS,isomer #2	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C(C)(C)C)C2=O	7167.1	Standard polar	33892256
17-Aminogeldanamycin,2TBDMS,isomer #3	COC1C=CC=C(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	4776.6	Semi standard non polar	33892256
17-Aminogeldanamycin,2TBDMS,isomer #3	COC1C=CC=C(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	4139.3	Standard non polar	33892256
17-Aminogeldanamycin,2TBDMS,isomer #3	COC1C=CC=C(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	6815.6	Standard polar	33892256
17-Aminogeldanamycin,2TBDMS,isomer #4	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C(C)(C)C)C2=O	4958.8	Semi standard non polar	33892256
17-Aminogeldanamycin,2TBDMS,isomer #4	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C(C)(C)C)C2=O	4455.8	Standard non polar	33892256
17-Aminogeldanamycin,2TBDMS,isomer #4	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C(C)(C)C)C2=O	6951.6	Standard polar	33892256
17-Aminogeldanamycin,2TBDMS,isomer #5	COC1C=CC=C(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC(=O)C(N[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O	4840.0	Semi standard non polar	33892256
17-Aminogeldanamycin,2TBDMS,isomer #5	COC1C=CC=C(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC(=O)C(N[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O	4212.3	Standard non polar	33892256
17-Aminogeldanamycin,2TBDMS,isomer #5	COC1C=CC=C(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC(=O)C(N[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O	6344.0	Standard polar	33892256
17-Aminogeldanamycin,2TBDMS,isomer #6	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O	4889.1	Semi standard non polar	33892256
17-Aminogeldanamycin,2TBDMS,isomer #6	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O	4374.1	Standard non polar	33892256
17-Aminogeldanamycin,2TBDMS,isomer #6	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O	6784.7	Standard polar	33892256
17-Aminogeldanamycin,2TBDMS,isomer #7	COC1C=CC=C(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C(C)(C)C)C2=O	4788.5	Semi standard non polar	33892256
17-Aminogeldanamycin,2TBDMS,isomer #7	COC1C=CC=C(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C(C)(C)C)C2=O	4234.4	Standard non polar	33892256
17-Aminogeldanamycin,2TBDMS,isomer #7	COC1C=CC=C(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C(C)(C)C)C2=O	6804.0	Standard polar	33892256
17-Aminogeldanamycin,2TBDMS,isomer #8	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=O	4917.4	Semi standard non polar	33892256
17-Aminogeldanamycin,2TBDMS,isomer #8	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=O	4407.1	Standard non polar	33892256
17-Aminogeldanamycin,2TBDMS,isomer #8	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=O	7343.8	Standard polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #1	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C(C)(C)C)C2=O	5079.3	Semi standard non polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #1	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C(C)(C)C)C2=O	4640.3	Standard non polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #1	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C(C)(C)C)C2=O	6694.2	Standard polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #10	COC1C=CC=C(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=O	4958.8	Semi standard non polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #10	COC1C=CC=C(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=O	4469.9	Standard non polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #10	COC1C=CC=C(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=O	6711.7	Standard polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #2	COC1C=CC=C(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC(=O)C(N[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	4986.9	Semi standard non polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #2	COC1C=CC=C(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC(=O)C(N[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	4389.9	Standard non polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #2	COC1C=CC=C(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC(=O)C(N[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	6046.2	Standard polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #3	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	5064.8	Semi standard non polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #3	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	4558.1	Standard non polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #3	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)C1OC(N)=O)C2=O	6530.1	Standard polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #4	COC1C=CC=C(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C(C)(C)C)C2=O	4925.3	Semi standard non polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #4	COC1C=CC=C(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C(C)(C)C)C2=O	4407.4	Standard non polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #4	COC1C=CC=C(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C(C)(C)C)C2=O	6537.2	Standard polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #5	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=O	5081.7	Semi standard non polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #5	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=O	4593.9	Standard non polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #5	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=O	7114.7	Standard polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #6	COC1C=CC=C(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC(=O)C(N[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C(C)(C)C)C2=O	5004.4	Semi standard non polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #6	COC1C=CC=C(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC(=O)C(N[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C(C)(C)C)C2=O	4487.9	Standard non polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #6	COC1C=CC=C(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC(=O)C(N[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C(C)(C)C)C2=O	6163.1	Standard polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #7	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C(C)(C)C)C2=O	5089.9	Semi standard non polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #7	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C(C)(C)C)C2=O	4684.7	Standard non polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #7	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N[Si](C)(C)C(C)(C)C)C2=O	6629.2	Standard polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #8	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=O	5099.8	Semi standard non polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #8	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=O	4699.4	Standard non polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #8	COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=O	6879.9	Standard polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #9	COC1C=CC=C(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC(=O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O	4952.6	Semi standard non polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #9	COC1C=CC=C(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC(=O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O	4439.4	Standard non polar	33892256
17-Aminogeldanamycin,3TBDMS,isomer #9	COC1C=CC=C(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC(=O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O	5980.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 17-Aminogeldanamycin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-Aminogeldanamycin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-Aminogeldanamycin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-Aminogeldanamycin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-Aminogeldanamycin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-Aminogeldanamycin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-Aminogeldanamycin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-Aminogeldanamycin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

379849

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

429444

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 17-Aminogeldanamycin (HMDB0259661)

MOL for HMDB0259661 (17-Aminogeldanamycin)

3D MOL for HMDB0259661 (17-Aminogeldanamycin)

3D SDF for HMDB0259661 (17-Aminogeldanamycin)

3D-SDF for HMDB0259661 (17-Aminogeldanamycin)

PDB for HMDB0259661 (17-Aminogeldanamycin)

3D PDB for HMDB0259661 (17-Aminogeldanamycin)

SMILES for HMDB0259661 (17-Aminogeldanamycin)

INCHI for HMDB0259661 (17-Aminogeldanamycin)

Structure for HMDB0259661 (17-Aminogeldanamycin)

3D Structure for HMDB0259661 (17-Aminogeldanamycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra