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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:19:08 UTC

Update Date

2021-09-26 23:02:52 UTC

HMDB ID

HMDB0251067

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Destruxin E

Description

3-(butan-2-yl)-1,10-dihydroxy-5,8,9-trimethyl-16-[(oxiran-2-yl)methyl]-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on 3-(butan-2-yl)-1,10-dihydroxy-5,8,9-trimethyl-16-[(oxiran-2-yl)methyl]-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Destruxin e is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Destruxin E 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


  Mrv1533004241505512D          

 42 44  0  0  0  0            999 V2000
    1.0556   -2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203   -1.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461   -0.8540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    0.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    1.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710    0.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    2.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    2.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782    3.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    1.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    2.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    3.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411    2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489    2.6722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153    1.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4169    0.4897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247    0.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678   -0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -0.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186   -0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735   -1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108   -0.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -1.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    0.3773    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  5 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END

HMDB0259697
     RDKit          3D
Destruxin DE
 89 91  0  0  0  0  0  0  0  0999 V2000
   -3.2291   -4.6932    1.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694   -3.3044    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981   -3.3936    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -4.2472    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315   -2.0397   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -2.2861   -1.3864 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127   -1.6355   -1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416   -1.0329   -2.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -1.5072   -0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -2.8883   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770   -3.2778   -1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -2.0024   -2.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -0.9675   -1.4590 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417    0.3345   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222    1.0284   -2.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    1.0163    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632    0.6176    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638    1.2630    2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427    0.8907    3.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.1371    2.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069    2.3903    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910    3.2254   -1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033    4.1201   -1.3807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    3.1163   -1.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215    4.0764   -1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    3.8243    0.2375 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157    2.7509    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559    2.0665    1.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624    2.3831    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    3.6115    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740    1.6867    1.4823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728    2.0588    2.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296    0.6820    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -0.2362    2.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495    0.6416    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214    0.3182    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5280    0.2818   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250    1.4747    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788   -0.1369   -1.0911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322    0.5293   -2.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999   -1.4465   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564   -2.3134   -1.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934   -4.5605    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273   -5.2787    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498   -5.1786    2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -2.6542    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190   -2.9547    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433   -3.9134   -0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -5.0424    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -4.7639   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258   -3.6414    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790   -1.4570    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -3.0976   -2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221   -1.0187    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   -3.6012   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   -2.6657    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256   -4.1497   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -3.4350   -2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -1.7792   -3.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118   -2.1687   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679    0.6228    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045    0.8918    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580   -0.4856    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3808    1.4357    2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260    0.2466    2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062    0.8815    4.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    3.4958   -2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304    2.0891   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790    5.1042   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    3.9512   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    4.4864    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694    1.7383   -0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    3.6234   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353    3.6885    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784    4.5482    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    2.0887    3.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267    1.3159    3.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710    3.0899    2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    1.7266   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7165   -0.6238    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332    1.3122   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5357   -0.1246   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058   -0.3904   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459    1.2585    2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3117    1.6329    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118    2.4143    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197    1.3340   -2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811   -0.1809   -3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902    1.0729   -2.6353 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
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 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
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 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
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 39 40  1  0
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 41  5  1  0
 13  9  1  0
 20 18  1  0
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  9 54  1  0
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 11 57  1  0
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 12 60  1  0
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 18 64  1  0
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 24 67  1  0
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 30 75  1  0
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 32 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
 40 87  1  0
 40 88  1  0
 40 89  1  0
M  END


  Mrv1533004241505512D          

 42 44  0  0  0  0            999 V2000
    1.0556   -2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203   -1.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461   -0.8540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    0.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    1.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710    0.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    2.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    2.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782    3.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    1.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    2.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    3.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411    2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489    2.6722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153    1.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4169    0.4897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247    0.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678   -0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -0.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186   -0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735   -1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108   -0.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -1.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    0.3773    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  5 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251067

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC2CO2)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H47N5O8/c1-8-17(4)23-28(39)33(7)24(16(2)3)29(40)32(6)18(5)25(36)30-12-11-22(35)42-21(14-19-15-41-19)27(38)34-13-9-10-20(34)26(37)31-23/h16-21,23-24H,8-15H2,1-7H3,(H,30,36)(H,31,37)

> <INCHI_KEY>
NIAYGGCQOYIHAF-UHFFFAOYSA-N

> <FORMULA>
C29H47N5O8

> <MOLECULAR_WEIGHT>
593.722

> <EXACT_MASS>
593.342463493

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
62.32010982088309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(butan-2-yl)-5,8,9-trimethyl-16-[(oxiran-2-yl)methyl]-6-(propan-2-yl)-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
-0.33770966666666835

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.098111696969855

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.421573433571208

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6616772390324726

> <JCHEM_POLAR_SURFACE_AREA>
157.96

> <JCHEM_REFRACTIVITY>
150.97630000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-isopropyl-5,8,9-trimethyl-16-(oxiran-2-ylmethyl)-3-(sec-butyl)-dodecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259697
     RDKit          3D
Destruxin DE
 89 91  0  0  0  0  0  0  0  0999 V2000
   -3.2291   -4.6932    1.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694   -3.3044    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981   -3.3936    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -4.2472    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315   -2.0397   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -2.2861   -1.3864 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127   -1.6355   -1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9288   -2.8883   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770   -3.2778   -1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6417   -1.7792   -3.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118   -2.1687   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679    0.6228    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045    0.8918    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580   -0.4856    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3808    1.4357    2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260    0.2466    2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062    0.8815    4.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6790    5.1042   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    3.9512   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40 89  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.970  -4.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.478  -4.519   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.503  -3.370   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.011  -3.683   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.021  -1.907   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.513  -1.594   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.916  -0.018   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.086   0.982   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.578   0.745   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.952   0.577   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.585   1.981   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.446   3.017   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.891   2.253   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.422   2.421   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.492   1.314   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.598   3.629   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.147   5.102   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.646   5.447   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.174   4.997   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.519   6.497   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.105   3.316   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.131   4.465   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.648   5.928   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.638   4.152   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.663   5.301   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      10.171   4.988   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      10.654   3.526   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.162   3.213   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.629   2.376   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.121   2.690   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      10.112   0.914   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      11.619   0.601   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.086  -0.235   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.569  -1.698   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.579   0.078   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.061  -1.384   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.097  -2.524   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.036  -2.534   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       6.554  -1.071   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       6.085  -2.538   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.046  -0.758   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.563   0.704   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   41                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   20                                                       
CONECT   20   19   18                                                       
CONECT   21   16   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   35   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    5   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

COMPND    HMDB0251067
HETATM    1  C1  UNL     1      -0.694  -3.290   3.391  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.066  -2.149   2.476  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.353  -2.291   1.118  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.814  -3.596   0.557  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.784  -1.120   0.206  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.151  -1.169  -1.068  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.610  -2.052  -1.809  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.098  -2.481  -2.856  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.892  -2.655  -1.832  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.959  -4.161  -1.652  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.411  -4.371  -2.038  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.091  -3.082  -1.613  1.00  0.00           C  
HETATM   13  N2  UNL     1       2.993  -2.261  -1.025  1.00  0.00           N  
HETATM   14  C11 UNL     1       3.110  -1.383   0.055  1.00  0.00           C  
HETATM   15  O2  UNL     1       3.412  -1.886   1.218  1.00  0.00           O  
HETATM   16  C12 UNL     1       2.945   0.085   0.120  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.010   0.745   0.983  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.406   0.577   0.536  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.198  -0.572   0.342  1.00  0.00           C  
HETATM   20  O3  UNL     1       5.586   0.101  -0.813  1.00  0.00           O  
HETATM   21  O4  UNL     1       3.035   0.727  -1.138  1.00  0.00           O  
HETATM   22  C16 UNL     1       2.673   2.021  -1.371  1.00  0.00           C  
HETATM   23  O5  UNL     1       3.368   2.885  -1.995  1.00  0.00           O  
HETATM   24  C17 UNL     1       1.329   2.444  -0.835  1.00  0.00           C  
HETATM   25  C18 UNL     1       1.172   3.930  -1.036  1.00  0.00           C  
HETATM   26  N3  UNL     1       0.036   4.460  -0.316  1.00  0.00           N  
HETATM   27  C19 UNL     1      -0.555   3.972   0.855  1.00  0.00           C  
HETATM   28  O6  UNL     1      -0.461   4.738   1.881  1.00  0.00           O  
HETATM   29  C20 UNL     1      -1.269   2.691   1.042  1.00  0.00           C  
HETATM   30  C21 UNL     1      -0.990   2.189   2.455  1.00  0.00           C  
HETATM   31  N4  UNL     1      -2.704   2.877   0.975  1.00  0.00           N  
HETATM   32  C22 UNL     1      -3.324   3.673   2.043  1.00  0.00           C  
HETATM   33  C23 UNL     1      -3.557   2.381  -0.025  1.00  0.00           C  
HETATM   34  O7  UNL     1      -4.327   3.231  -0.641  1.00  0.00           O  
HETATM   35  C24 UNL     1      -3.716   0.984  -0.497  1.00  0.00           C  
HETATM   36  C25 UNL     1      -3.697   0.803  -1.953  1.00  0.00           C  
HETATM   37  C26 UNL     1      -2.450   1.284  -2.631  1.00  0.00           C  
HETATM   38  C27 UNL     1      -4.867   1.565  -2.597  1.00  0.00           C  
HETATM   39  N5  UNL     1      -3.222  -0.038   0.386  1.00  0.00           N  
HETATM   40  C28 UNL     1      -3.988   0.009   1.688  1.00  0.00           C  
HETATM   41  C29 UNL     1      -2.252  -1.033   0.261  1.00  0.00           C  
HETATM   42  O8  UNL     1      -2.803  -2.222   0.170  1.00  0.00           O  
HETATM   43  H1  UNL     1      -1.474  -4.100   3.349  1.00  0.00           H  
HETATM   44  H2  UNL     1       0.323  -3.677   3.196  1.00  0.00           H  
HETATM   45  H3  UNL     1      -0.698  -2.941   4.445  1.00  0.00           H  
HETATM   46  H4  UNL     1      -0.759  -1.219   2.996  1.00  0.00           H  
HETATM   47  H5  UNL     1      -2.150  -2.140   2.395  1.00  0.00           H  
HETATM   48  H6  UNL     1       0.701  -2.216   1.354  1.00  0.00           H  
HETATM   49  H7  UNL     1      -0.949  -3.633  -0.524  1.00  0.00           H  
HETATM   50  H8  UNL     1       0.004  -4.340   0.803  1.00  0.00           H  
HETATM   51  H9  UNL     1      -1.704  -4.029   1.058  1.00  0.00           H  
HETATM   52  H10 UNL     1      -0.263  -0.279   0.765  1.00  0.00           H  
HETATM   53  H11 UNL     1      -0.329  -0.235  -1.600  1.00  0.00           H  
HETATM   54  H12 UNL     1       2.309  -2.567  -2.905  1.00  0.00           H  
HETATM   55  H13 UNL     1       1.910  -4.442  -0.571  1.00  0.00           H  
HETATM   56  H14 UNL     1       1.266  -4.712  -2.285  1.00  0.00           H  
HETATM   57  H15 UNL     1       3.842  -5.265  -1.544  1.00  0.00           H  
HETATM   58  H16 UNL     1       3.471  -4.530  -3.140  1.00  0.00           H  
HETATM   59  H17 UNL     1       4.857  -3.362  -0.902  1.00  0.00           H  
HETATM   60  H18 UNL     1       4.438  -2.592  -2.543  1.00  0.00           H  
HETATM   61  H19 UNL     1       1.986   0.359   0.653  1.00  0.00           H  
HETATM   62  H20 UNL     1       3.918   0.231   1.986  1.00  0.00           H  
HETATM   63  H21 UNL     1       3.690   1.774   1.156  1.00  0.00           H  
HETATM   64  H22 UNL     1       5.977   1.570   0.599  1.00  0.00           H  
HETATM   65  H23 UNL     1       5.919  -1.620   0.332  1.00  0.00           H  
HETATM   66  H24 UNL     1       7.318  -0.450   0.323  1.00  0.00           H  
HETATM   67  H25 UNL     1       0.542   1.902  -1.423  1.00  0.00           H  
HETATM   68  H26 UNL     1       1.334   2.184   0.235  1.00  0.00           H  
HETATM   69  H27 UNL     1       2.124   4.473  -0.773  1.00  0.00           H  
HETATM   70  H28 UNL     1       1.070   4.108  -2.145  1.00  0.00           H  
HETATM   71  H29 UNL     1      -0.367   5.352  -0.773  1.00  0.00           H  
HETATM   72  H30 UNL     1      -1.028   1.913   0.307  1.00  0.00           H  
HETATM   73  H31 UNL     1      -1.108   1.095   2.534  1.00  0.00           H  
HETATM   74  H32 UNL     1      -1.634   2.683   3.209  1.00  0.00           H  
HETATM   75  H33 UNL     1       0.064   2.461   2.692  1.00  0.00           H  
HETATM   76  H34 UNL     1      -4.266   4.175   1.687  1.00  0.00           H  
HETATM   77  H35 UNL     1      -3.612   2.973   2.852  1.00  0.00           H  
HETATM   78  H36 UNL     1      -2.660   4.423   2.473  1.00  0.00           H  
HETATM   79  H37 UNL     1      -4.911   0.888  -0.321  1.00  0.00           H  
HETATM   80  H38 UNL     1      -3.924  -0.264  -2.190  1.00  0.00           H  
HETATM   81  H39 UNL     1      -1.721   1.726  -1.955  1.00  0.00           H  
HETATM   82  H40 UNL     1      -1.968   0.417  -3.181  1.00  0.00           H  
HETATM   83  H41 UNL     1      -2.740   2.003  -3.450  1.00  0.00           H  
HETATM   84  H42 UNL     1      -4.474   2.586  -2.879  1.00  0.00           H  
HETATM   85  H43 UNL     1      -5.641   1.618  -1.831  1.00  0.00           H  
HETATM   86  H44 UNL     1      -5.150   1.049  -3.527  1.00  0.00           H  
HETATM   87  H45 UNL     1      -3.450   0.613   2.434  1.00  0.00           H  
HETATM   88  H46 UNL     1      -4.971   0.490   1.570  1.00  0.00           H  
HETATM   89  H47 UNL     1      -4.204  -1.011   2.046  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4    5   48
CONECT    4   49   50   51
CONECT    5    6   41   52
CONECT    6    7   53
CONECT    7    8    8    9
CONECT    9   10   13   54
CONECT   10   11   55   56
CONECT   11   12   57   58
CONECT   12   13   59   60
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   21   61
CONECT   17   18   62   63
CONECT   18   19   20   64
CONECT   19   20   65   66
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   67   68
CONECT   25   26   69   70
CONECT   26   27   71
CONECT   27   28   28   29
CONECT   29   30   31   72
CONECT   30   73   74   75
CONECT   31   32   33
CONECT   32   76   77   78
CONECT   33   34   34   35
CONECT   35   36   39   79
CONECT   36   37   38   80
CONECT   37   81   82   83
CONECT   38   84   85   86
CONECT   39   40   41
CONECT   40   87   88   89
CONECT   41   42   42
END

HMDB0259697
     RDKit          3D
Destruxin DE
 89 91  0  0  0  0  0  0  0  0999 V2000
   -3.2291   -4.6932    1.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694   -3.3044    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981   -3.3936    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -4.2472    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315   -2.0397   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -2.2861   -1.3864 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127   -1.6355   -1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416   -1.0329   -2.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -1.5072   -0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -2.8883   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770   -3.2778   -1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -2.0024   -2.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -0.9675   -1.4590 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417    0.3345   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222    1.0284   -2.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    1.0163    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632    0.6176    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638    1.2630    2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427    0.8907    3.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.1371    2.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069    2.3903    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910    3.2254   -1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033    4.1201   -1.3807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    3.1163   -1.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215    4.0764   -1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    3.8243    0.2375 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157    2.7509    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559    2.0665    1.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624    2.3831    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    3.6115    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740    1.6867    1.4823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728    2.0588    2.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296    0.6820    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -0.2362    2.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495    0.6416    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214    0.3182    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5280    0.2818   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250    1.4747    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788   -0.1369   -1.0911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322    0.5293   -2.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999   -1.4465   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564   -2.3134   -1.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934   -4.5605    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273   -5.2787    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498   -5.1786    2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -2.6542    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190   -2.9547    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433   -3.9134   -0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -5.0424    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -4.7639   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258   -3.6414    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790   -1.4570    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -3.0976   -2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221   -1.0187    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   -3.6012   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   -2.6657    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256   -4.1497   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -3.4350   -2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -1.7792   -3.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118   -2.1687   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679    0.6228    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045    0.8918    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580   -0.4856    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3808    1.4357    2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260    0.2466    2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062    0.8815    4.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    3.4958   -2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304    2.0891   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790    5.1042   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    3.9512   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    4.4864    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694    1.7383   -0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    3.6234   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353    3.6885    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784    4.5482    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    2.0887    3.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267    1.3159    3.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710    3.0899    2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    1.7266   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7165   -0.6238    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332    1.3122   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5357   -0.1246   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058   -0.3904   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459    1.2585    2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3117    1.6329    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118    2.4143    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197    1.3340   -2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811   -0.1809   -3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902    1.0729   -2.6353 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 35 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 41  5  1  0
 13  9  1  0
 20 18  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
  4 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  6 53  1  0
  9 54  1  0
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 36 80  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
 40 87  1  0
 40 88  1  0
 40 89  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
e-Destruxin	MeSH
Cyclo(N-methyl-L-alanyl-beta-alanyl-4,5-anhydro-3-deoxy-D-erythro-pentonoyl-L-prolyl-L-isoleucyl-N-methyl-L-valyl)	MeSH
Destruxin de	MeSH

Chemical Formula

C₂₉H₄₇N₅O₈

Average Molecular Weight

593.722

Monoisotopic Molecular Weight

593.342463493

IUPAC Name

3-(butan-2-yl)-5,8,9-trimethyl-16-[(oxiran-2-yl)methyl]-6-(propan-2-yl)-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

Traditional Name

6-isopropyl-5,8,9-trimethyl-16-(oxiran-2-ylmethyl)-3-(sec-butyl)-dodecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC2CO2)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O

InChI Identifier

InChI=1S/C29H47N5O8/c1-8-17(4)23-28(39)33(7)24(16(2)3)29(40)32(6)18(5)25(36)30-12-11-22(35)42-21(14-19-15-41-19)27(38)34-13-9-10-20(34)26(37)31-23/h16-21,23-24H,8-15H2,1-7H3,(H,30,36)(H,31,37)

InChI Key

NIAYGGCQOYIHAF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organooxygen compound
Organic nitrogen compound
Organonitrogen 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)

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	0.99	ALOGPS
logP	-0.34	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.42	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	157.96 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	150.98 m³·mol⁻¹	ChemAxon
Polarizability	62.32 Å³	ChemAxon
Number of Rings	3	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]+	237.098	30932474
DeepCCS	[M-H]-	234.703	30932474
DeepCCS	[M-2H]-	267.613	30932474
DeepCCS	[M+Na]+	243.011	30932474
AllCCS	[M+H]+	237.9	32859911
AllCCS	[M+H-H2O]+	237.0	32859911
AllCCS	[M+NH4]+	238.8	32859911
AllCCS	[M+Na]+	239.0	32859911
AllCCS	[M-H]-	229.7	32859911
AllCCS	[M+Na-2H]-	232.2	32859911
AllCCS	[M+HCOO]-	235.1	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Destruxin E,1TMS,isomer #1	CCC(C)C1C(=O)N(C)C(C(C)C)C(=O)N(C)C(C)C(=O)NCCC(=O)OC(CC2CO2)C(=O)N2CCCC2C(=O)N1[Si](C)(C)C	4385.7	Semi standard non polar	33892256
Destruxin E,1TMS,isomer #1	CCC(C)C1C(=O)N(C)C(C(C)C)C(=O)N(C)C(C)C(=O)NCCC(=O)OC(CC2CO2)C(=O)N2CCCC2C(=O)N1[Si](C)(C)C	4189.6	Standard non polar	33892256
Destruxin E,1TMS,isomer #1	CCC(C)C1C(=O)N(C)C(C(C)C)C(=O)N(C)C(C)C(=O)NCCC(=O)OC(CC2CO2)C(=O)N2CCCC2C(=O)N1[Si](C)(C)C	6580.6	Standard polar	33892256
Destruxin E,1TMS,isomer #2	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC2CO2)OC(=O)CCN([Si](C)(C)C)C(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O	4421.3	Semi standard non polar	33892256
Destruxin E,1TMS,isomer #2	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC2CO2)OC(=O)CCN([Si](C)(C)C)C(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O	4266.0	Standard non polar	33892256
Destruxin E,1TMS,isomer #2	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC2CO2)OC(=O)CCN([Si](C)(C)C)C(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O	6838.4	Standard polar	33892256
Destruxin E,2TMS,isomer #1	CCC(C)C1C(=O)N(C)C(C(C)C)C(=O)N(C)C(C)C(=O)N([Si](C)(C)C)CCC(=O)OC(CC2CO2)C(=O)N2CCCC2C(=O)N1[Si](C)(C)C	4193.0	Semi standard non polar	33892256
Destruxin E,2TMS,isomer #1	CCC(C)C1C(=O)N(C)C(C(C)C)C(=O)N(C)C(C)C(=O)N([Si](C)(C)C)CCC(=O)OC(CC2CO2)C(=O)N2CCCC2C(=O)N1[Si](C)(C)C	4312.4	Standard non polar	33892256
Destruxin E,2TMS,isomer #1	CCC(C)C1C(=O)N(C)C(C(C)C)C(=O)N(C)C(C)C(=O)N([Si](C)(C)C)CCC(=O)OC(CC2CO2)C(=O)N2CCCC2C(=O)N1[Si](C)(C)C	5840.5	Standard polar	33892256
Destruxin E,1TBDMS,isomer #1	CCC(C)C1C(=O)N(C)C(C(C)C)C(=O)N(C)C(C)C(=O)NCCC(=O)OC(CC2CO2)C(=O)N2CCCC2C(=O)N1[Si](C)(C)C(C)(C)C	4658.5	Semi standard non polar	33892256
Destruxin E,1TBDMS,isomer #1	CCC(C)C1C(=O)N(C)C(C(C)C)C(=O)N(C)C(C)C(=O)NCCC(=O)OC(CC2CO2)C(=O)N2CCCC2C(=O)N1[Si](C)(C)C(C)(C)C	4389.4	Standard non polar	33892256
Destruxin E,1TBDMS,isomer #1	CCC(C)C1C(=O)N(C)C(C(C)C)C(=O)N(C)C(C)C(=O)NCCC(=O)OC(CC2CO2)C(=O)N2CCCC2C(=O)N1[Si](C)(C)C(C)(C)C	6599.3	Standard polar	33892256
Destruxin E,1TBDMS,isomer #2	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC2CO2)OC(=O)CCN([Si](C)(C)C(C)(C)C)C(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O	4703.6	Semi standard non polar	33892256
Destruxin E,1TBDMS,isomer #2	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC2CO2)OC(=O)CCN([Si](C)(C)C(C)(C)C)C(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O	4456.3	Standard non polar	33892256
Destruxin E,1TBDMS,isomer #2	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC2CO2)OC(=O)CCN([Si](C)(C)C(C)(C)C)C(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O	6882.1	Standard polar	33892256
Destruxin E,2TBDMS,isomer #1	CCC(C)C1C(=O)N(C)C(C(C)C)C(=O)N(C)C(C)C(=O)N([Si](C)(C)C(C)(C)C)CCC(=O)OC(CC2CO2)C(=O)N2CCCC2C(=O)N1[Si](C)(C)C(C)(C)C	4704.4	Semi standard non polar	33892256
Destruxin E,2TBDMS,isomer #1	CCC(C)C1C(=O)N(C)C(C(C)C)C(=O)N(C)C(C)C(=O)N([Si](C)(C)C(C)(C)C)CCC(=O)OC(CC2CO2)C(=O)N2CCCC2C(=O)N1[Si](C)(C)C(C)(C)C	4668.6	Standard non polar	33892256
Destruxin E,2TBDMS,isomer #1	CCC(C)C1C(=O)N(C)C(C(C)C)C(=O)N(C)C(C)C(=O)N([Si](C)(C)C(C)(C)C)CCC(=O)OC(CC2CO2)C(=O)N2CCCC2C(=O)N1[Si](C)(C)C(C)(C)C	5900.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Destruxin E 10V, Negative-QTOF	splash10-0006-0000090000-4af06012b627c3f2f306	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Destruxin E 20V, Negative-QTOF	splash10-0006-2000090000-796b2c50a5deaa9a6b3d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Destruxin E 40V, Negative-QTOF	splash10-072c-0000190000-5fbd6ae3a2c8d0599352	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Destruxin E 10V, Positive-QTOF	splash10-0006-0000090000-4f41e45e58c56730098a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Destruxin E 20V, Positive-QTOF	splash10-0006-0000090000-1d4616a340332b04dfb1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Destruxin E 40V, Positive-QTOF	splash10-0a4l-9000050000-ecd8765308ea486ea849	2021-10-12	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

97001

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

107863

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 Destruxin E (HMDB0251067)

MOL for HMDB0251067 (Destruxin E)

3D MOL for HMDB0251067 (Destruxin E)

3D SDF for HMDB0251067 (Destruxin E)

3D-SDF for HMDB0251067 (Destruxin E)

PDB for HMDB0251067 (Destruxin E)

3D PDB for HMDB0251067 (Destruxin E)

SMILES for HMDB0251067 (Destruxin E)

INCHI for HMDB0251067 (Destruxin E)

Structure for HMDB0251067 (Destruxin E)

3D Structure for HMDB0251067 (Destruxin E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra