MiMeDB: Showing metabocard for Aspercryptin (MMDBc0024240)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 14:04:05 UTC

Update Date

2022-08-31 06:49:31 UTC

Metabolite ID

MMDBc0024240

Metabolite Identification

Common Name

Aspercryptin

Description

Aspercryptin belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Aspercryptin is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152116042D          

 74 75  0  0  1  0            999 V2000
   11.3045  -12.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0203  -19.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5926  -13.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0216  -14.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8516  -18.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7360  -17.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6141  -19.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0190  -12.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7347  -19.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5926  -14.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7334  -12.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7347  -18.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4479  -12.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4492  -18.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1624  -12.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8769  -12.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5913  -12.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3058  -12.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0203  -12.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4492  -17.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7347  -12.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1637  -16.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4391  -16.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0203  -14.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3946  -16.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1637  -12.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5939  -14.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3071  -14.9103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.4391  -17.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4505  -16.9728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4492  -12.4353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.6141  -16.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2016  -17.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1637  -16.1478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7347  -14.4978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5939  -15.7353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.8516  -17.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3058  -14.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3071  -15.7353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4505  -16.1478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.6141  -17.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4492  -15.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7347  -13.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8795  -16.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5926  -16.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7360  -15.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0621  -15.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3058  -13.6728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4492  -13.2603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8782  -15.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4492  -14.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0216  -16.1478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1650  -15.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3084  -16.1478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8782  -12.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8795  -14.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1650  -17.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6766  -17.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5913  -14.9103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7347  -16.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0203  -13.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8795  -16.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5926  -16.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7360  -14.9103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2336  -15.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2016  -18.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3071  -14.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7360  -16.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4492  -11.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4492  -16.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0203  -14.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8795  -15.3228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5926  -15.3228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4505  -15.3228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 28  4  1  6  0  0  0
 28 10  1  0  0  0  0
 29  5  1  0  0  0  0
 30  6  1  0  0  0  0
 31 21  1  0  0  0  0
 31 26  1  0  0  0  0
 32 23  2  0  0  0  0
 33 25  1  0  0  0  0
 33 32  1  0  0  0  0
 34 22  1  0  0  0  0
 35 24  1  0  0  0  0
 36 27  1  6  0  0  0
 37 23  1  0  0  0  0
 37 29  2  0  0  0  0
 38 24  1  0  0  0  0
 39 28  1  0  0  0  0
 40 30  1  0  0  0  0
 41 29  1  0  0  0  0
 41 33  2  0  0  0  0
 42 34  1  0  0  0  0
 43 35  1  0  0  0  0
 44 36  1  0  0  0  0
 45 39  1  0  0  0  0
 46 40  1  0  0  0  0
 47 32  1  0  0  0  0
 48 38  2  0  0  0  0
 31 49  1  6  0  0  0
 49 43  2  0  0  0  0
 34 50  1  6  0  0  0
 50 45  2  0  0  0  0
 35 51  1  6  0  0  0
 51 42  2  0  0  0  0
 39 52  1  1  0  0  0
 52 46  2  0  0  0  0
 40 53  1  6  0  0  0
 53 44  2  0  0  0  0
 54 25  1  0  0  0  0
 54 36  1  0  0  0  0
 54 47  1  0  0  0  0
 55 26  1  0  0  0  0
 56 27  1  0  0  0  0
 30 57  1  1  0  0  0
 58 37  1  0  0  0  0
 59 38  1  0  0  0  0
 42 60  1  4  0  0  0
 43 61  1  4  0  0  0
 44 62  1  4  0  0  0
 45 63  1  4  0  0  0
 46 64  1  4  0  0  0
 65 47  2  0  0  0  0
 66  7  1  0  0  0  0
 66 41  1  0  0  0  0
 28 67  1  1  0  0  0
 30 68  1  1  0  0  0
 31 69  1  6  0  0  0
 34 70  1  6  0  0  0
 35 71  1  6  0  0  0
 36 72  1  1  0  0  0
 39 73  1  1  0  0  0
 40 74  1  1  0  0  0
M  END


  Mrv1652305152116042D          

 74 75  0  0  1  0            999 V2000
   11.3045  -12.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0203  -19.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5926  -13.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0216  -14.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8516  -18.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7360  -17.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6141  -19.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0190  -12.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7347  -19.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5926  -14.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7334  -12.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7347  -18.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4479  -12.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4492  -18.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1624  -12.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8769  -12.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5913  -12.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3058  -12.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0203  -12.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4492  -17.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7347  -12.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1637  -16.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4391  -16.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0203  -14.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3946  -16.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1637  -12.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5939  -14.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3071  -14.9103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.4391  -17.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4505  -16.9728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4492  -12.4353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.6141  -16.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2016  -17.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7347  -14.4978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5939  -15.7353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.8516  -17.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3058  -14.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3071  -15.7353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4505  -16.1478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.6141  -17.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4492  -15.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7347  -13.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8795  -16.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5926  -16.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7360  -15.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0621  -15.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3058  -13.6728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4492  -13.2603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8782  -15.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4492  -14.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0216  -16.1478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1650  -15.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3084  -16.1478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8782  -12.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8795  -14.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1650  -17.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6766  -17.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5913  -14.9103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7347  -16.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0203  -13.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8795  -16.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5926  -16.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7360  -14.9103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2336  -15.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2016  -18.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3071  -14.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7360  -16.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4492  -11.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4492  -16.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0203  -14.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8795  -15.3228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5926  -15.3228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4505  -15.3228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
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 22 20  1  0  0  0  0
 28  4  1  6  0  0  0
 28 10  1  0  0  0  0
 29  5  1  0  0  0  0
 30  6  1  0  0  0  0
 31 21  1  0  0  0  0
 31 26  1  0  0  0  0
 32 23  2  0  0  0  0
 33 25  1  0  0  0  0
 33 32  1  0  0  0  0
 34 22  1  0  0  0  0
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 36 27  1  6  0  0  0
 37 23  1  0  0  0  0
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 34 50  1  6  0  0  0
 50 45  2  0  0  0  0
 35 51  1  6  0  0  0
 51 42  2  0  0  0  0
 39 52  1  1  0  0  0
 52 46  2  0  0  0  0
 40 53  1  6  0  0  0
 53 44  2  0  0  0  0
 54 25  1  0  0  0  0
 54 36  1  0  0  0  0
 54 47  1  0  0  0  0
 55 26  1  0  0  0  0
 56 27  1  0  0  0  0
 30 57  1  1  0  0  0
 58 37  1  0  0  0  0
 59 38  1  0  0  0  0
 42 60  1  4  0  0  0
 43 61  1  4  0  0  0
 44 62  1  4  0  0  0
 45 63  1  4  0  0  0
 46 64  1  4  0  0  0
 65 47  2  0  0  0  0
 66  7  1  0  0  0  0
 66 41  1  0  0  0  0
 28 67  1  1  0  0  0
 30 68  1  1  0  0  0
 31 69  1  6  0  0  0
 34 70  1  6  0  0  0
 35 71  1  6  0  0  0
 36 72  1  1  0  0  0
 39 73  1  1  0  0  0
 40 74  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0024240

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(O)[C@@]([H])(N=C(O)[C@]([H])(CO)N1CC2=C(OC)C(C)=C(O)C=C2C1=O)C(O)=N[C@]([H])(C(O)=N[C@@]([H])(CCCCCC)C(O)=N[C@@]([H])(CC(O)=N)C(O)=N[C@]([H])(CO)CCCCCCCCCC)[C@@]([H])(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C47H79N7O12/c1-8-11-13-15-16-17-18-19-21-31(26-55)49-43(61)35(24-38(48)59)51-42(60)34(22-20-14-12-9-2)50-45(63)39(28(4)10-3)52-46(64)40(30(6)57)53-44(62)36(27-56)54-25-33-32(47(54)65)23-37(58)29(5)41(33)66-7/h23,28,30-31,34-36,39-40,55-58H,8-22,24-27H2,1-7H3,(H2,48,59)(H,49,61)(H,50,63)(H,51,60)(H,52,64)(H,53,62)/t28-,30+,31-,34-,35-,36-,39-,40+/m0/s1

> <INCHI_KEY>
XPHWGDOKBVDYOP-NQPCGIIESA-N

> <FORMULA>
C47H79N7O12

> <MOLECULAR_WEIGHT>
934.186

> <EXACT_MASS>
933.578671012

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
103.30123880696165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2R,3R)-2-{[(2S)-1,3-dihydroxy-2-(6-hydroxy-4-methoxy-5-methyl-1-oxo-2,3-dihydro-1H-isoindol-2-yl)propylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxyoctylidene]amino}-N-[(2S)-1-hydroxydodecan-2-yl]butanediimidic acid

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
4.968044954690876

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.8910612299157132

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9962930737615849

> <JCHEM_PKA_STRONGEST_BASIC>
12.783268487742854

> <JCHEM_POLAR_SURFACE_AREA>
317.48999999999995

> <JCHEM_REFRACTIVITY>
260.9333000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2R,3R)-2-{[(2S)-1,3-dihydroxy-2-(6-hydroxy-4-methoxy-5-methyl-1-oxo-3H-isoindol-2-yl)propylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxyoctylidene]amino}-N-[(2S)-1-hydroxydodecan-2-yl]butanediimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      21.102 -23.213   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.771 -37.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      38.440 -25.523   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.107 -27.063   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      53.856 -34.662   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      42.441 -32.453   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      51.546 -35.995   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.435 -22.443   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.105 -36.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      38.440 -27.063   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.769 -23.213   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.105 -34.763   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.103 -22.443   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.439 -33.993   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.436 -23.213   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.770 -22.443   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.104 -23.213   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.438 -22.443   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.771 -23.213   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.439 -32.453   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.105 -22.443   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      35.772 -31.683   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      53.086 -30.661   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.771 -27.833   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      49.270 -31.674   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      35.772 -22.443   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      47.775 -27.833   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      39.773 -27.833   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      53.086 -33.328   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      43.774 -31.683   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.439 -23.213   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      51.546 -30.661   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      50.776 -31.994   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.772 -30.143   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.105 -27.063   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      47.775 -29.373   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      53.856 -31.994   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.438 -27.063   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      39.773 -29.373   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      43.774 -30.143   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      51.546 -33.328   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.439 -29.373   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      33.105 -25.523   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      46.442 -30.143   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      38.440 -30.143   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      42.441 -29.373   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      50.516 -29.516   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      30.438 -25.523   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      34.439 -24.753   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      37.106 -29.373   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      34.439 -27.833   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      41.107 -30.143   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      45.108 -29.373   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      49.109 -30.143   0.000  0.00  0.00           N+0
HETATM   55  O   UNK     0      37.106 -23.213   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      46.442 -27.063   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      45.108 -32.453   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      55.396 -31.994   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      29.104 -27.833   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      33.105 -30.143   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      31.771 -24.753   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      46.442 -31.683   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      38.440 -31.683   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      42.441 -27.833   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      50.836 -28.010   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      50.776 -34.662   0.000  0.00  0.00           O+0
HETATM   67  H   UNK     0      39.773 -26.293   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      42.441 -30.913   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      34.439 -21.673   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      34.439 -30.913   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      31.771 -26.293   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      46.442 -28.603   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      38.440 -28.603   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      43.774 -28.603   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   66                                                            
CONECT    8    1   11                                                       
CONECT    9    2   12                                                       
CONECT   10    3   28                                                       
CONECT   11    8   13                                                       
CONECT   12    9   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   20                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   21                                                       
CONECT   20   14   22                                                       
CONECT   21   19   31                                                       
CONECT   22   20   34                                                       
CONECT   23   32   37                                                       
CONECT   24   35   38                                                       
CONECT   25   33   54                                                       
CONECT   26   31   55                                                       
CONECT   27   36   56                                                       
CONECT   28    4   10   39   67                                             
CONECT   29    5   37   41                                                  
CONECT   30    6   40   57   68                                             
CONECT   31   21   26   49   69                                             
CONECT   32   23   33   47                                                  
CONECT   33   25   32   41                                                  
CONECT   34   22   42   50   70                                             
CONECT   35   24   43   51   71                                             
CONECT   36   27   44   54   72                                             
CONECT   37   23   29   58                                                  
CONECT   38   24   48   59                                                  
CONECT   39   28   45   52   73                                             
CONECT   40   30   46   53   74                                             
CONECT   41   29   33   66                                                  
CONECT   42   34   51   60                                                  
CONECT   43   35   49   61                                                  
CONECT   44   36   53   62                                                  
CONECT   45   39   50   63                                                  
CONECT   46   40   52   64                                                  
CONECT   47   32   54   65                                                  
CONECT   48   38                                                            
CONECT   49   31   43                                                       
CONECT   50   34   45                                                       
CONECT   51   35   42                                                       
CONECT   52   39   46                                                       
CONECT   53   40   44                                                       
CONECT   54   25   36   47                                                  
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   30                                                            
CONECT   58   37                                                            
CONECT   59   38                                                            
CONECT   60   42                                                            
CONECT   61   43                                                            
CONECT   62   44                                                            
CONECT   63   45                                                            
CONECT   64   46                                                            
CONECT   65   47                                                            
CONECT   66    7   41                                                       
CONECT   67   28                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   39                                                            
CONECT   74   40                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  150    0
END

Synonyms

Not Available

Molecular Formula

C₄₇H₇₉N₇O₁₂

Average Mass

934.186

Monoisotopic Mass

933.578671012

IUPAC Name

(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2R,3R)-2-{[(2S)-1,3-dihydroxy-2-(6-hydroxy-4-methoxy-5-methyl-1-oxo-2,3-dihydro-1H-isoindol-2-yl)propylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxyoctylidene]amino}-N-[(2S)-1-hydroxydodecan-2-yl]butanediimidic acid

Traditional Name

(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2R,3R)-2-{[(2S)-1,3-dihydroxy-2-(6-hydroxy-4-methoxy-5-methyl-1-oxo-3H-isoindol-2-yl)propylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxyoctylidene]amino}-N-[(2S)-1-hydroxydodecan-2-yl]butanediimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@](C)(O)[C@@]([H])(N=C(O)[C@]([H])(CO)N1CC2=C(OC)C(C)=C(O)C=C2C1=O)C(O)=N[C@]([H])(C(O)=N[C@@]([H])(CCCCCC)C(O)=N[C@@]([H])(CC(O)=N)C(O)=N[C@]([H])(CO)CCCCCCCCCC)[C@@]([H])(C)CC

InChI Identifier

InChI=1S/C47H79N7O12/c1-8-11-13-15-16-17-18-19-21-31(26-55)49-43(61)35(24-38(48)59)51-42(60)34(22-20-14-12-9-2)50-45(63)39(28(4)10-3)52-46(64)40(30(6)57)53-44(62)36(27-56)54-25-33-32(47(54)65)23-37(58)29(5)41(33)66-7/h23,28,30-31,34-36,39-40,55-58H,8-22,24-27H2,1-7H3,(H2,48,59)(H,49,61)(H,50,63)(H,51,60)(H,52,64)(H,53,62)/t28-,30+,31-,34-,35-,36-,39-,40+/m0/s1

InChI Key

XPHWGDOKBVDYOP-NQPCGIIESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Isoindolone
Isoindole or derivatives
Isoindole
Isoindoline
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Tertiary carboxylic acid amide
Secondary alcohol
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	3.37	ALOGPS
logP	4.97	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	-1	ChemAxon
pKa (Strongest Basic)	12.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	317.49 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	260.93 m³·mol⁻¹	ChemAxon
Polarizability	103.3 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

44210705

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591473

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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

Showing metabocard for Aspercryptin (MMDBc0024240)

MOL for #<Metabolite:0x00007fdb7188a3c0>

3D MOL for #<Metabolite:0x00007fdb7188a3c0>

3D SDF for #<Metabolite:0x00007fdb7188a3c0>

3D-SDF for #<Metabolite:0x00007fdb7188a3c0>

PDB for #<Metabolite:0x00007fdb7188a3c0>

3D PDB for #<Metabolite:0x00007fdb7188a3c0>

SMILES for #<Metabolite:0x00007fdb7188a3c0>

INCHI for #<Metabolite:0x00007fdb7188a3c0>

Structure for #<Metabolite:0x00007fdb7188a3c0>

3D Structure for #<Metabolite:0x00007fdb7188a3c0>