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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:57:44 UTC

Update Date

2021-09-26 22:58:52 UTC

HMDB ID

HMDB0248539

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Apstatin

Description

Apstatin belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review a significant number of articles have been published on Apstatin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Apstatin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Apstatin 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


  Mrv1652309112103582D          

 33 35  0  0  0  0            999 V2000
   -0.5100   -6.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -6.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   -7.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811   -8.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -7.5856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -6.0782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -5.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594   -5.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -4.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -4.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447   -3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -3.8725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   -3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -4.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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  2  0  0  0  0
  3  5  1  0  0  0  0
  2  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
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 24 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END

HMDB0248539
     RDKit          3D
Apstatin
 66 68  0  0  0  0  0  0  0  0999 V2000
    6.9940   -2.6748   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990   -1.1440   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -0.8234   -0.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -0.5005    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -0.8950   -0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    0.4457    1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    1.6500    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984    2.7571    1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    2.3503    1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    0.9458    1.3373 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    0.2692    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397   -0.9773    0.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    1.0735    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073    1.4145    2.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584    2.0648    1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394    1.8904   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    0.5939    0.0557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398   -0.6058   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   -1.6269   -0.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285   -0.8088   -1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -2.1289   -1.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492   -0.6196   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1068   -1.6140    0.2993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9951   -1.0860   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3287   -0.8667   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9208    0.3531   -1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1737    0.6417   -0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8102   -0.2721   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2037   -1.4722    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9525   -1.7856   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3629   -0.5917   -1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6508   -0.9472   -1.8703 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    0.2471   -2.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903   -3.0794    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220   -3.1732   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0375   -2.7594   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3557   -0.8696    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627   -1.5326   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -0.0469    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425    1.5623    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    1.8275    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    3.7284    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482    2.8672    2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    2.9954    0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    2.4314    2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513    2.1009    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634    2.1979    2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.5204    2.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    1.4655    1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619    3.1036    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    2.6382   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707    1.8855   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -0.1495   -2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -2.5687   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    0.3512   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508   -1.2498    1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824   -2.4499   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576   -0.4408   -2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7853   -2.1457   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4682    1.1117   -2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6365    1.6032   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7606   -0.0489    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6409   -2.2400    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4562   -2.7154   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8824   -1.8601   -2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4581   -0.2849   -1.7081 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  2 31  1  0
 31 32  1  0
 31 33  2  0
 10  6  1  0
 17 13  1  0
 30 25  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 20 53  1  0
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 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 32 65  1  0
 32 66  1  0
M  END


  Mrv1652309112103582D          

 33 35  0  0  0  0            999 V2000
   -0.5100   -6.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -6.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   -7.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811   -8.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -7.5856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -6.0782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -5.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594   -5.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -4.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -4.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447   -3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -3.8725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   -3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -4.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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  2  0  0  0  0
  3  5  1  0  0  0  0
  2  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
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 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
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 24 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248539

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(N)CC1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H33N5O5/c1-14(20(25)30)26-21(31)17-9-5-11-27(17)22(32)18-10-6-12-28(18)23(33)19(29)16(24)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-19,29H,5-6,9-13,24H2,1H3,(H2,25,30)(H,26,31)

> <INCHI_KEY>
YVUUZAPYLPWFHE-UHFFFAOYSA-N

> <FORMULA>
C23H33N5O5

> <MOLECULAR_WEIGHT>
459.547

> <EXACT_MASS>
459.248169183

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.884344790751356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({1-[1-(3-amino-2-hydroxy-4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)propanamide

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-1.4238883393333324

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.759759144752291

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.109402472777399

> <JCHEM_PKA_STRONGEST_BASIC>
8.348132401341932

> <JCHEM_POLAR_SURFACE_AREA>
159.06

> <JCHEM_REFRACTIVITY>
120.1714

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
apstatin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248539
     RDKit          3D
Apstatin
 66 68  0  0  0  0  0  0  0  0999 V2000
    6.9940   -2.6748   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990   -1.1440   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -0.8234   -0.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -0.5005    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -0.8950   -0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    0.4457    1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    1.6500    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984    2.7571    1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    2.3503    1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    0.9458    1.3373 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    0.2692    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397   -0.9773    0.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    1.0735    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073    1.4145    2.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584    2.0648    1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394    1.8904   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    0.5939    0.0557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398   -0.6058   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   -1.6269   -0.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285   -0.8088   -1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -2.1289   -1.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492   -0.6196   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1068   -1.6140    0.2993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9951   -1.0860   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3287   -0.8667   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9208    0.3531   -1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1737    0.6417   -0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8102   -0.2721   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2037   -1.4722    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9525   -1.7856   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3629   -0.5917   -1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6508   -0.9472   -1.8703 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    0.2471   -2.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903   -3.0794    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220   -3.1732   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0375   -2.7594   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3557   -0.8696    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627   -1.5326   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -0.0469    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425    1.5623    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    1.8275    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    3.7284    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482    2.8672    2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    2.9954    0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    2.4314    2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513    2.1009    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634    2.1979    2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.5204    2.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    1.4655    1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619    3.1036    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    2.6382   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707    1.8855   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -0.1495   -2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -2.5687   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    0.3512   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508   -1.2498    1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824   -2.4499   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576   -0.4408   -2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7853   -2.1457   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4682    1.1117   -2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6365    1.6032   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7606   -0.0489    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6409   -2.2400    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4562   -2.7154   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8824   -1.8601   -2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4581   -0.2849   -1.7081 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  2 31  1  0
 31 32  1  0
 31 33  2  0
 10  6  1  0
 17 13  1  0
 30 25  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 32 65  1  0
 32 66  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.952 -12.431   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.484 -12.592   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.110 -13.999   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.205 -15.245   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -4.641 -14.160   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      -3.389 -11.346   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.762  -9.939   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.231  -9.778   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.668  -8.693   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.208  -8.693   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.683  -7.229   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.438  -6.323   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -3.192  -7.229   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.727  -6.753   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.583  -7.783   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.407  -5.246   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.437  -4.102   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.667  -2.768   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.161  -3.088   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    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   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   33                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   24                                                            
CONECT   33   23                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0248539
HETATM    1  C1  UNL     1       6.994  -2.675  -0.341  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.699  -1.144  -0.276  1.00  0.00           C  
HETATM    3  N1  UNL     1       5.388  -0.823  -0.065  1.00  0.00           N  
HETATM    4  C3  UNL     1       4.057  -0.501   0.145  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.077  -0.895  -0.519  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.763   0.446   1.313  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.670   1.650   1.122  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.898   2.757   1.739  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.449   2.350   1.649  1.00  0.00           C  
HETATM   10  N2  UNL     1       2.441   0.946   1.337  1.00  0.00           N  
HETATM   11  C8  UNL     1       1.170   0.269   1.053  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.240  -0.977   0.965  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.002   1.074   0.895  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.807   1.415   2.132  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.058   2.065   1.468  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.839   1.890  -0.025  1.00  0.00           C  
HETATM   17  N3  UNL     1      -1.087   0.594   0.056  1.00  0.00           N  
HETATM   18  C13 UNL     1      -1.440  -0.606  -0.545  1.00  0.00           C  
HETATM   19  O3  UNL     1      -0.733  -1.627  -0.377  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.629  -0.809  -1.415  1.00  0.00           C  
HETATM   21  O4  UNL     1      -2.630  -2.129  -1.940  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.949  -0.620  -0.783  1.00  0.00           C  
HETATM   23  N4  UNL     1      -4.107  -1.614   0.299  1.00  0.00           N  
HETATM   24  C16 UNL     1      -4.995  -1.086  -1.831  1.00  0.00           C  
HETATM   25  C17 UNL     1      -6.329  -0.867  -1.237  1.00  0.00           C  
HETATM   26  C18 UNL     1      -6.921   0.353  -1.507  1.00  0.00           C  
HETATM   27  C19 UNL     1      -8.174   0.642  -0.960  1.00  0.00           C  
HETATM   28  C20 UNL     1      -8.810  -0.272  -0.165  1.00  0.00           C  
HETATM   29  C21 UNL     1      -8.204  -1.472   0.087  1.00  0.00           C  
HETATM   30  C22 UNL     1      -6.953  -1.786  -0.447  1.00  0.00           C  
HETATM   31  C23 UNL     1       7.363  -0.592  -1.476  1.00  0.00           C  
HETATM   32  N5  UNL     1       8.651  -0.947  -1.870  1.00  0.00           N  
HETATM   33  O5  UNL     1       6.708   0.247  -2.170  1.00  0.00           O  
HETATM   34  H1  UNL     1       6.990  -3.079   0.703  1.00  0.00           H  
HETATM   35  H2  UNL     1       6.322  -3.173  -1.033  1.00  0.00           H  
HETATM   36  H3  UNL     1       8.038  -2.759  -0.679  1.00  0.00           H  
HETATM   37  H4  UNL     1       7.356  -0.870   0.630  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.063  -1.533  -1.184  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.049  -0.047   2.235  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.642   1.562   1.625  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.893   1.827   0.038  1.00  0.00           H  
HETATM   42  H9  UNL     1       4.039   3.728   1.188  1.00  0.00           H  
HETATM   43  H10 UNL     1       4.148   2.867   2.821  1.00  0.00           H  
HETATM   44  H11 UNL     1       1.879   2.995   0.970  1.00  0.00           H  
HETATM   45  H12 UNL     1       1.967   2.431   2.669  1.00  0.00           H  
HETATM   46  H13 UNL     1       0.251   2.101   0.454  1.00  0.00           H  
HETATM   47  H14 UNL     1      -0.363   2.198   2.765  1.00  0.00           H  
HETATM   48  H15 UNL     1      -1.110   0.520   2.715  1.00  0.00           H  
HETATM   49  H16 UNL     1      -2.947   1.466   1.734  1.00  0.00           H  
HETATM   50  H17 UNL     1      -2.162   3.104   1.767  1.00  0.00           H  
HETATM   51  H18 UNL     1      -1.095   2.638  -0.397  1.00  0.00           H  
HETATM   52  H19 UNL     1      -2.671   1.885  -0.659  1.00  0.00           H  
HETATM   53  H20 UNL     1      -2.525  -0.150  -2.299  1.00  0.00           H  
HETATM   54  H21 UNL     1      -1.785  -2.569  -1.665  1.00  0.00           H  
HETATM   55  H22 UNL     1      -4.283   0.351  -0.486  1.00  0.00           H  
HETATM   56  H23 UNL     1      -3.751  -1.250   1.190  1.00  0.00           H  
HETATM   57  H24 UNL     1      -3.582  -2.450  -0.039  1.00  0.00           H  
HETATM   58  H25 UNL     1      -4.858  -0.441  -2.716  1.00  0.00           H  
HETATM   59  H26 UNL     1      -4.785  -2.146  -2.015  1.00  0.00           H  
HETATM   60  H27 UNL     1      -6.468   1.112  -2.119  1.00  0.00           H  
HETATM   61  H28 UNL     1      -8.636   1.603  -1.174  1.00  0.00           H  
HETATM   62  H29 UNL     1      -9.761  -0.049   0.253  1.00  0.00           H  
HETATM   63  H30 UNL     1      -8.641  -2.240   0.703  1.00  0.00           H  
HETATM   64  H31 UNL     1      -6.456  -2.715  -0.259  1.00  0.00           H  
HETATM   65  H32 UNL     1       8.882  -1.860  -2.339  1.00  0.00           H  
HETATM   66  H33 UNL     1       9.458  -0.285  -1.708  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   31   37
CONECT    3    4   38
CONECT    4    5    5    6
CONECT    6    7   10   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   17   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   22   53
CONECT   21   54
CONECT   22   23   24   55
CONECT   23   56   57
CONECT   24   25   58   59
CONECT   25   26   26   30
CONECT   26   27   60
CONECT   27   28   28   61
CONECT   28   29   62
CONECT   29   30   30   63
CONECT   30   64
CONECT   31   32   33   33
CONECT   32   65   66
END

HMDB0248539
     RDKit          3D
Apstatin
 66 68  0  0  0  0  0  0  0  0999 V2000
    6.9940   -2.6748   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990   -1.1440   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -0.8234   -0.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -0.5005    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -0.8950   -0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    0.4457    1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    1.6500    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984    2.7571    1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    2.3503    1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    0.9458    1.3373 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    0.2692    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397   -0.9773    0.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    1.0735    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073    1.4145    2.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584    2.0648    1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394    1.8904   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    0.5939    0.0557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398   -0.6058   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   -1.6269   -0.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285   -0.8088   -1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -2.1289   -1.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492   -0.6196   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1068   -1.6140    0.2993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9951   -1.0860   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3287   -0.8667   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9208    0.3531   -1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1737    0.6417   -0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8102   -0.2721   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2037   -1.4722    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9525   -1.7856   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3629   -0.5917   -1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6508   -0.9472   -1.8703 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    0.2471   -2.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903   -3.0794    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220   -3.1732   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0375   -2.7594   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3557   -0.8696    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627   -1.5326   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -0.0469    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425    1.5623    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    1.8275    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    3.7284    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482    2.8672    2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    2.9954    0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    2.4314    2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513    2.1009    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634    2.1979    2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.5204    2.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    1.4655    1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619    3.1036    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    2.6382   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707    1.8855   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -0.1495   -2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -2.5687   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    0.3512   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508   -1.2498    1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824   -2.4499   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576   -0.4408   -2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7853   -2.1457   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4682    1.1117   -2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6365    1.6032   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7606   -0.0489    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6409   -2.2400    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4562   -2.7154   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8824   -1.8601   -2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4581   -0.2849   -1.7081 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  2 31  1  0
 31 32  1  0
 31 33  2  0
 10  6  1  0
 17 13  1  0
 30 25  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 32 65  1  0
 32 66  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₃₃N₅O₅

Average Molecular Weight

459.547

Monoisotopic Molecular Weight

459.248169183

IUPAC Name

2-({1-[1-(3-amino-2-hydroxy-4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)propanamide

Traditional Name

apstatin

CAS Registry Number

Not Available

SMILES

CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(N)CC1=CC=CC=C1)C(N)=O

InChI Identifier

InChI=1S/C23H33N5O5/c1-14(20(25)30)26-21(31)17-9-5-11-27(17)22(32)18-10-6-12-28(18)23(33)19(29)16(24)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-19,29H,5-6,9-13,24H2,1H3,(H2,25,30)(H,26,31)

InChI Key

YVUUZAPYLPWFHE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Beta amino acid or derivatives
Amphetamine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Aralkylamine
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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 (HMDB: HMDB0248539)

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	-0.41	ALOGPS
logP	-1.4	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	8.35	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	120.17 m³·mol⁻¹	ChemAxon
Polarizability	47.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.584	30932474
DeepCCS	[M-H]-	192.226	30932474
DeepCCS	[M-2H]-	226.325	30932474
DeepCCS	[M+Na]+	201.484	30932474
AllCCS	[M+H]+	209.2	32859911
AllCCS	[M+H-H2O]+	207.3	32859911
AllCCS	[M+NH4]+	210.9	32859911
AllCCS	[M+Na]+	211.3	32859911
AllCCS	[M-H]-	204.9	32859911
AllCCS	[M+Na-2H]-	206.0	32859911
AllCCS	[M+HCOO]-	207.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Apstatin	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(N)CC1=CC=CC=C1)C(N)=O	4014.3	Standard polar	33892256
Apstatin	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(N)CC1=CC=CC=C1)C(N)=O	3263.0	Standard non polar	33892256
Apstatin	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(N)CC1=CC=CC=C1)C(N)=O	4120.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Apstatin,2TMS,isomer #1	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(N)=O	3841.7	Semi standard non polar	33892256
Apstatin,2TMS,isomer #1	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(N)=O	3655.6	Standard non polar	33892256
Apstatin,2TMS,isomer #1	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(N)=O	5813.5	Standard polar	33892256
Apstatin,2TMS,isomer #2	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	3833.9	Semi standard non polar	33892256
Apstatin,2TMS,isomer #2	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	3710.9	Standard non polar	33892256
Apstatin,2TMS,isomer #2	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)N[Si](C)(C)C	5458.2	Standard polar	33892256
Apstatin,2TMS,isomer #3	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)[Si](C)(C)C	3806.5	Semi standard non polar	33892256
Apstatin,2TMS,isomer #3	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)[Si](C)(C)C	3658.1	Standard non polar	33892256
Apstatin,2TMS,isomer #3	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)[Si](C)(C)C	5963.2	Standard polar	33892256
Apstatin,2TMS,isomer #4	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[Si](C)(C)C	3898.5	Semi standard non polar	33892256
Apstatin,2TMS,isomer #4	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[Si](C)(C)C	3695.5	Standard non polar	33892256
Apstatin,2TMS,isomer #4	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[Si](C)(C)C	5336.2	Standard polar	33892256
Apstatin,2TMS,isomer #5	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	3850.4	Semi standard non polar	33892256
Apstatin,2TMS,isomer #5	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	3697.0	Standard non polar	33892256
Apstatin,2TMS,isomer #5	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	5673.6	Standard polar	33892256
Apstatin,2TMS,isomer #6	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(N)=O	3984.5	Semi standard non polar	33892256
Apstatin,2TMS,isomer #6	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(N)=O	3764.7	Standard non polar	33892256
Apstatin,2TMS,isomer #6	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(N)=O	5924.0	Standard polar	33892256
Apstatin,2TMS,isomer #7	CC(C(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(N)CC1=CC=CC=C1)[Si](C)(C)C	3784.8	Semi standard non polar	33892256
Apstatin,2TMS,isomer #7	CC(C(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(N)CC1=CC=CC=C1)[Si](C)(C)C	3789.1	Standard non polar	33892256
Apstatin,2TMS,isomer #7	CC(C(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(N)CC1=CC=CC=C1)[Si](C)(C)C	5503.1	Standard polar	33892256
Apstatin,2TMS,isomer #8	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(N)CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3930.7	Semi standard non polar	33892256
Apstatin,2TMS,isomer #8	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(N)CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3884.7	Standard non polar	33892256
Apstatin,2TMS,isomer #8	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(N)CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	5631.5	Standard polar	33892256
Apstatin,3TMS,isomer #1	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[Si](C)(C)C	3800.7	Semi standard non polar	33892256
Apstatin,3TMS,isomer #1	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[Si](C)(C)C	3721.4	Standard non polar	33892256
Apstatin,3TMS,isomer #1	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[Si](C)(C)C	4991.5	Standard polar	33892256
Apstatin,3TMS,isomer #10	CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(N)CC1=CC=CC=C1)[Si](C)(C)C	3868.8	Semi standard non polar	33892256
Apstatin,3TMS,isomer #10	CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(N)CC1=CC=CC=C1)[Si](C)(C)C	3922.2	Standard non polar	33892256
Apstatin,3TMS,isomer #10	CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(N)CC1=CC=CC=C1)[Si](C)(C)C	5270.5	Standard polar	33892256
Apstatin,3TMS,isomer #2	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	3780.4	Semi standard non polar	33892256
Apstatin,3TMS,isomer #2	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	3700.8	Standard non polar	33892256
Apstatin,3TMS,isomer #2	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	5381.8	Standard polar	33892256
Apstatin,3TMS,isomer #3	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(N)=O	3954.8	Semi standard non polar	33892256
Apstatin,3TMS,isomer #3	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(N)=O	3761.2	Standard non polar	33892256
Apstatin,3TMS,isomer #3	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(N)=O	5619.9	Standard polar	33892256
Apstatin,3TMS,isomer #4	CC(C(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)[Si](C)(C)C	3768.6	Semi standard non polar	33892256
Apstatin,3TMS,isomer #4	CC(C(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)[Si](C)(C)C	3739.6	Standard non polar	33892256
Apstatin,3TMS,isomer #4	CC(C(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)[Si](C)(C)C	5120.3	Standard polar	33892256
Apstatin,3TMS,isomer #5	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3885.2	Semi standard non polar	33892256
Apstatin,3TMS,isomer #5	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3824.9	Standard non polar	33892256
Apstatin,3TMS,isomer #5	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	5215.4	Standard polar	33892256
Apstatin,3TMS,isomer #6	CC(C(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	3809.7	Semi standard non polar	33892256
Apstatin,3TMS,isomer #6	CC(C(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	3754.7	Standard non polar	33892256
Apstatin,3TMS,isomer #6	CC(C(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	4981.6	Standard polar	33892256
Apstatin,3TMS,isomer #7	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[Si](C)(C)C	3938.1	Semi standard non polar	33892256
Apstatin,3TMS,isomer #7	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[Si](C)(C)C	3803.7	Standard non polar	33892256
Apstatin,3TMS,isomer #7	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[Si](C)(C)C	5125.9	Standard polar	33892256
Apstatin,3TMS,isomer #8	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3934.8	Semi standard non polar	33892256
Apstatin,3TMS,isomer #8	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3820.7	Standard non polar	33892256
Apstatin,3TMS,isomer #8	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	5079.3	Standard polar	33892256
Apstatin,3TMS,isomer #9	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3931.5	Semi standard non polar	33892256
Apstatin,3TMS,isomer #9	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3823.9	Standard non polar	33892256
Apstatin,3TMS,isomer #9	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5480.5	Standard polar	33892256
Apstatin,4TMS,isomer #1	CC(C(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	3748.8	Semi standard non polar	33892256
Apstatin,4TMS,isomer #1	CC(C(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	3782.6	Standard non polar	33892256
Apstatin,4TMS,isomer #1	CC(C(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	4673.3	Standard polar	33892256
Apstatin,4TMS,isomer #2	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[Si](C)(C)C	3931.4	Semi standard non polar	33892256
Apstatin,4TMS,isomer #2	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[Si](C)(C)C	3817.7	Standard non polar	33892256
Apstatin,4TMS,isomer #2	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[Si](C)(C)C	4828.2	Standard polar	33892256
Apstatin,4TMS,isomer #3	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3856.5	Semi standard non polar	33892256
Apstatin,4TMS,isomer #3	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3843.4	Standard non polar	33892256
Apstatin,4TMS,isomer #3	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4751.7	Standard polar	33892256
Apstatin,4TMS,isomer #4	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3954.9	Semi standard non polar	33892256
Apstatin,4TMS,isomer #4	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3810.6	Standard non polar	33892256
Apstatin,4TMS,isomer #4	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5243.3	Standard polar	33892256
Apstatin,4TMS,isomer #5	CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)[Si](C)(C)C	3860.3	Semi standard non polar	33892256
Apstatin,4TMS,isomer #5	CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)[Si](C)(C)C	3846.3	Standard non polar	33892256
Apstatin,4TMS,isomer #5	CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)[Si](C)(C)C	4916.7	Standard polar	33892256
Apstatin,4TMS,isomer #6	CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	3891.0	Semi standard non polar	33892256
Apstatin,4TMS,isomer #6	CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	3887.2	Standard non polar	33892256
Apstatin,4TMS,isomer #6	CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	4753.8	Standard polar	33892256
Apstatin,4TMS,isomer #7	CC(C(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3919.7	Semi standard non polar	33892256
Apstatin,4TMS,isomer #7	CC(C(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3869.5	Standard non polar	33892256
Apstatin,4TMS,isomer #7	CC(C(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4806.3	Standard polar	33892256
Apstatin,4TMS,isomer #8	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4021.7	Semi standard non polar	33892256
Apstatin,4TMS,isomer #8	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3938.0	Standard non polar	33892256
Apstatin,4TMS,isomer #8	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4876.6	Standard polar	33892256
Apstatin,5TMS,isomer #1	CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	3850.6	Semi standard non polar	33892256
Apstatin,5TMS,isomer #1	CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	3910.3	Standard non polar	33892256
Apstatin,5TMS,isomer #1	CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	4443.6	Standard polar	33892256
Apstatin,5TMS,isomer #2	CC(C(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3956.6	Semi standard non polar	33892256
Apstatin,5TMS,isomer #2	CC(C(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3877.8	Standard non polar	33892256
Apstatin,5TMS,isomer #2	CC(C(=O)N[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4518.7	Standard polar	33892256
Apstatin,5TMS,isomer #3	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4049.7	Semi standard non polar	33892256
Apstatin,5TMS,isomer #3	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3942.3	Standard non polar	33892256
Apstatin,5TMS,isomer #3	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	4584.2	Standard polar	33892256
Apstatin,5TMS,isomer #4	CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4057.2	Semi standard non polar	33892256
Apstatin,5TMS,isomer #4	CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4006.1	Standard non polar	33892256
Apstatin,5TMS,isomer #4	CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4577.8	Standard polar	33892256
Apstatin,6TMS,isomer #1	CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4101.4	Semi standard non polar	33892256
Apstatin,6TMS,isomer #1	CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4005.4	Standard non polar	33892256
Apstatin,6TMS,isomer #1	CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4318.3	Standard polar	33892256
Apstatin,2TBDMS,isomer #1	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(N)=O	4317.5	Semi standard non polar	33892256
Apstatin,2TBDMS,isomer #1	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(N)=O	4037.5	Standard non polar	33892256
Apstatin,2TBDMS,isomer #1	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(N)=O	5751.5	Standard polar	33892256
Apstatin,2TBDMS,isomer #2	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=CC=C1)C(=O)N[Si](C)(C)C(C)(C)C	4297.5	Semi standard non polar	33892256
Apstatin,2TBDMS,isomer #2	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=CC=C1)C(=O)N[Si](C)(C)C(C)(C)C	4077.6	Standard non polar	33892256
Apstatin,2TBDMS,isomer #2	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=CC=C1)C(=O)N[Si](C)(C)C(C)(C)C	5416.8	Standard polar	33892256
Apstatin,2TBDMS,isomer #3	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4275.1	Semi standard non polar	33892256
Apstatin,2TBDMS,isomer #3	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4031.9	Standard non polar	33892256
Apstatin,2TBDMS,isomer #3	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5894.7	Standard polar	33892256
Apstatin,2TBDMS,isomer #4	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C	4340.0	Semi standard non polar	33892256
Apstatin,2TBDMS,isomer #4	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C	4069.4	Standard non polar	33892256
Apstatin,2TBDMS,isomer #4	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C	5317.8	Standard polar	33892256
Apstatin,2TBDMS,isomer #5	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4319.5	Semi standard non polar	33892256
Apstatin,2TBDMS,isomer #5	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4069.9	Standard non polar	33892256
Apstatin,2TBDMS,isomer #5	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5626.8	Standard polar	33892256
Apstatin,2TBDMS,isomer #6	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=O	4438.9	Semi standard non polar	33892256
Apstatin,2TBDMS,isomer #6	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=O	4115.2	Standard non polar	33892256
Apstatin,2TBDMS,isomer #6	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=O	5809.3	Standard polar	33892256
Apstatin,2TBDMS,isomer #7	CC(C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4258.0	Semi standard non polar	33892256
Apstatin,2TBDMS,isomer #7	CC(C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4134.7	Standard non polar	33892256
Apstatin,2TBDMS,isomer #7	CC(C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5448.6	Standard polar	33892256
Apstatin,2TBDMS,isomer #8	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(N)CC1=CC=CC=C1)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4385.6	Semi standard non polar	33892256
Apstatin,2TBDMS,isomer #8	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(N)CC1=CC=CC=C1)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4200.6	Standard non polar	33892256
Apstatin,2TBDMS,isomer #8	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(N)CC1=CC=CC=C1)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5516.8	Standard polar	33892256
Apstatin,3TBDMS,isomer #1	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C	4424.8	Semi standard non polar	33892256
Apstatin,3TBDMS,isomer #1	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C	4235.1	Standard non polar	33892256
Apstatin,3TBDMS,isomer #1	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C	5072.4	Standard polar	33892256
Apstatin,3TBDMS,isomer #10	CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4521.7	Semi standard non polar	33892256
Apstatin,3TBDMS,isomer #10	CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4389.5	Standard non polar	33892256
Apstatin,3TBDMS,isomer #10	CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5250.9	Standard polar	33892256
Apstatin,3TBDMS,isomer #2	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4426.5	Semi standard non polar	33892256
Apstatin,3TBDMS,isomer #2	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4222.8	Standard non polar	33892256
Apstatin,3TBDMS,isomer #2	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5406.5	Standard polar	33892256
Apstatin,3TBDMS,isomer #3	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=O	4621.6	Semi standard non polar	33892256
Apstatin,3TBDMS,isomer #3	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=O	4279.8	Standard non polar	33892256
Apstatin,3TBDMS,isomer #3	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=O	5553.5	Standard polar	33892256
Apstatin,3TBDMS,isomer #4	CC(C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4403.8	Semi standard non polar	33892256
Apstatin,3TBDMS,isomer #4	CC(C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4219.8	Standard non polar	33892256
Apstatin,3TBDMS,isomer #4	CC(C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5155.0	Standard polar	33892256
Apstatin,3TBDMS,isomer #5	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=CC=C1)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4543.0	Semi standard non polar	33892256
Apstatin,3TBDMS,isomer #5	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=CC=C1)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4286.4	Standard non polar	33892256
Apstatin,3TBDMS,isomer #5	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=CC=C1)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5193.5	Standard polar	33892256
Apstatin,3TBDMS,isomer #6	CC(C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4421.8	Semi standard non polar	33892256
Apstatin,3TBDMS,isomer #6	CC(C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4261.2	Standard non polar	33892256
Apstatin,3TBDMS,isomer #6	CC(C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5066.0	Standard polar	33892256
Apstatin,3TBDMS,isomer #7	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C	4600.7	Semi standard non polar	33892256
Apstatin,3TBDMS,isomer #7	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C	4316.6	Standard non polar	33892256
Apstatin,3TBDMS,isomer #7	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C	5143.8	Standard polar	33892256
Apstatin,3TBDMS,isomer #8	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4592.6	Semi standard non polar	33892256
Apstatin,3TBDMS,isomer #8	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4322.8	Standard non polar	33892256
Apstatin,3TBDMS,isomer #8	CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5099.9	Standard polar	33892256
Apstatin,3TBDMS,isomer #9	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4588.9	Semi standard non polar	33892256
Apstatin,3TBDMS,isomer #9	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4325.0	Standard non polar	33892256
Apstatin,3TBDMS,isomer #9	CC(C(N)=O)N(C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5455.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Apstatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fdk-3960000000-1940fb9899250d92d882	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apstatin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apstatin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apstatin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apstatin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apstatin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apstatin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apstatin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apstatin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apstatin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apstatin 10V, Positive-QTOF	splash10-03fr-1364900000-273cf1ff185e75f8b108	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apstatin 20V, Positive-QTOF	splash10-00xu-6912200000-0c3ec9067d25d90d8b47	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apstatin 40V, Positive-QTOF	splash10-00dl-7900000000-445d6eb4ed22fdcfcea8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apstatin 10V, Negative-QTOF	splash10-0a4i-0211900000-0d2efd0d191aedf8f164	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apstatin 20V, Negative-QTOF	splash10-000f-9730300000-0163e09c1db6db96e606	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apstatin 40V, Negative-QTOF	splash10-05mo-9850000000-7602452c8e5bbf65aed1	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

25021362

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23644067

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 Apstatin (HMDB0248539)

MOL for HMDB0248539 (Apstatin)

3D MOL for HMDB0248539 (Apstatin)

3D SDF for HMDB0248539 (Apstatin)

3D-SDF for HMDB0248539 (Apstatin)

PDB for HMDB0248539 (Apstatin)

3D PDB for HMDB0248539 (Apstatin)

SMILES for HMDB0248539 (Apstatin)

INCHI for HMDB0248539 (Apstatin)

Structure for HMDB0248539 (Apstatin)

3D Structure for HMDB0248539 (Apstatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra