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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:31:24 UTC

Update Date

2021-09-26 22:58:29 UTC

HMDB ID

HMDB0248277

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Amastatin

Description

Amastatin 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 Amastatin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Amastatin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Amastatin 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

  Mrv1652309112103312D          

 33 32  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    4.1763    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 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
 18 20  1  0  0  0  0
 17 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
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  6 32  1  0  0  0  0
  5 33  1  0  0  0  0
M  END

HMDB0248277
     RDKit          3D
Amastatin
 71 70  0  0  0  0  0  0  0  0999 V2000
    7.4167    1.0207    1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7189    0.9668    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6503    1.6040   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3691    1.6475    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258    1.5779   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222    0.2367   -1.2514 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422    2.3752   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    3.6581   -0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    1.8225   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    2.4839    0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671    0.5534   -0.2778 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -0.0173    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237   -0.2484   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029    0.0481   -1.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -0.8132    0.3946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064   -1.0483   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9889   -0.3218    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    0.2221    1.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2989   -0.1469   -0.1421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3330    0.5671    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7479    1.8276   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2745    1.5309   -1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676    1.3253   -2.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6305    1.4702   -1.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5116   -0.2552    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5990   -1.4829    0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6076    0.2567    1.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171   -2.5359   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345   -3.3184   -0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705   -2.8189   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -1.2898    1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844   -2.2934    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -0.9710    2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8919    0.0639    2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1339    1.8812    1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6426    1.2712    2.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406   -0.1199    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5444    2.6950   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6957    1.3625   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4605    1.2066   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    1.0526    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225    2.6735    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284    2.0664   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739    0.3223   -2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -0.2912   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    2.4810   -1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    4.1675   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272   -0.0140   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    0.6658    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884   -1.0947    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912   -0.6895   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5645   -0.5294   -1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9005    0.9150    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5527    2.3438    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8904    2.5534   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1097    0.5888   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2428   -0.2778    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -2.8073    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781   -3.3314   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -4.3756   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -2.8984   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3386   -2.8137   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578   -2.2003   -2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2518   -3.9220   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106   -1.6850    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -2.0553   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -3.2699    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832   -2.3967    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -0.0590    2.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -0.9839    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850   -1.8185    2.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 20 25  1  0
 25 26  2  0
 25 27  1  0
 16 28  1  0
 28 29  1  0
 28 30  1  0
 12 31  1  0
 31 32  1  0
 31 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
 11 48  1  0
 12 49  1  0
 15 50  1  0
 16 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
M  END

  Mrv1652309112103312D          

 33 32  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    4.1763    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 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
 18 20  1  0  0  0  0
 17 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
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  6 32  1  0  0  0  0
  5 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248277

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(N)C(O)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)

> <INCHI_KEY>
QFAADIRHLBXJJS-UHFFFAOYSA-N

> <FORMULA>
C21H38N4O8

> <MOLECULAR_WEIGHT>
474.555

> <EXACT_MASS>
474.2689642

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
48.92722501884357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[2-(3-amino-2-hydroxy-5-methylhexanamido)-3-methylbutanamido]-3-methylbutanamido}butanedioic acid

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-2.781528134221732

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.066528844067745

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2423563150970294

> <JCHEM_PKA_STRONGEST_BASIC>
8.76960026274005

> <JCHEM_POLAR_SURFACE_AREA>
208.15

> <JCHEM_REFRACTIVITY>
116.05219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[2-(3-amino-2-hydroxy-5-methylhexanamido)-3-methylbutanamido]-3-methylbutanamido}butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248277
     RDKit          3D
Amastatin
 71 70  0  0  0  0  0  0  0  0999 V2000
    7.4167    1.0207    1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7189    0.9668    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6503    1.6040   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3691    1.6475    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258    1.5779   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222    0.2367   -1.2514 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422    2.3752   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    3.6581   -0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    1.8225   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    2.4839    0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671    0.5534   -0.2778 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -0.0173    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237   -0.2484   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029    0.0481   -1.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -0.8132    0.3946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064   -1.0483   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9889   -0.3218    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    0.2221    1.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2989   -0.1469   -0.1421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3330    0.5671    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7479    1.8276   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2745    1.5309   -1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676    1.3253   -2.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6305    1.4702   -1.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5116   -0.2552    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5990   -1.4829    0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6076    0.2567    1.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171   -2.5359   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345   -3.3184   -0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705   -2.8189   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -1.2898    1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844   -2.2934    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -0.9710    2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8919    0.0639    2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1339    1.8812    1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6426    1.2712    2.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406   -0.1199    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5444    2.6950   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6957    1.3625   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4605    1.2066   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    1.0526    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225    2.6735    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284    2.0664   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739    0.3223   -2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -0.2912   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    2.4810   -1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    4.1675   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272   -0.0140   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    0.6658    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884   -1.0947    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912   -0.6895   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5645   -0.5294   -1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9005    0.9150    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5527    2.3438    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8904    2.5534   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1097    0.5888   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2428   -0.2778    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -2.8073    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781   -3.3314   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -4.3756   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -2.8984   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3386   -2.8137   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578   -2.2003   -2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2518   -3.9220   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106   -1.6850    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -2.0553   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -3.2699    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832   -2.3967    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -0.0590    2.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -0.9839    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850   -1.8185    2.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 20 25  1  0
 25 26  2  0
 25 27  1  0
 16 28  1  0
 28 29  1  0
 28 30  1  0
 12 31  1  0
 31 32  1  0
 31 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
 11 48  1  0
 12 49  1  0
 15 50  1  0
 16 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 33 71  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      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.170   7.796   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      21.505   7.796   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      22.838  10.106   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.172   7.796   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.506   7.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.838   7.026   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      25.506  11.646   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      26.839   9.336   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.173  11.646   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.507  12.416   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.839  12.416   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      29.507   7.796   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      30.840  10.106   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      36.175  10.106   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      34.842   7.796   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      32.174   7.796   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      33.508   7.026   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      30.840   7.026   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      20.171  11.646   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      18.837   7.796   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   33                                                  
CONECT    6    5    7   32                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    6                                                            
CONECT   33    5                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

COMPND    HMDB0248277
HETATM    1  C1  UNL     1       7.417   1.021   1.839  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.719   0.967   0.478  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.650   1.604  -0.525  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.369   1.648   0.543  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.726   1.578  -0.799  1.00  0.00           C  
HETATM    6  N1  UNL     1       4.522   0.237  -1.251  1.00  0.00           N  
HETATM    7  C6  UNL     1       3.442   2.375  -0.886  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.764   3.658  -0.423  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.362   1.823  -0.066  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.888   2.484   0.915  1.00  0.00           O  
HETATM   11  N2  UNL     1       1.767   0.553  -0.278  1.00  0.00           N  
HETATM   12  C8  UNL     1       0.706  -0.017   0.510  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.524  -0.248  -0.236  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.603   0.048  -1.445  1.00  0.00           O  
HETATM   15  N3  UNL     1      -1.653  -0.813   0.395  1.00  0.00           N  
HETATM   16  C10 UNL     1      -2.906  -1.048  -0.359  1.00  0.00           C  
HETATM   17  C11 UNL     1      -3.989  -0.322   0.337  1.00  0.00           C  
HETATM   18  O4  UNL     1      -3.764   0.222   1.485  1.00  0.00           O  
HETATM   19  N4  UNL     1      -5.299  -0.147  -0.142  1.00  0.00           N  
HETATM   20  C12 UNL     1      -6.333   0.567   0.569  1.00  0.00           C  
HETATM   21  C13 UNL     1      -6.748   1.828  -0.174  1.00  0.00           C  
HETATM   22  C14 UNL     1      -7.275   1.531  -1.528  1.00  0.00           C  
HETATM   23  O5  UNL     1      -6.468   1.325  -2.470  1.00  0.00           O  
HETATM   24  O6  UNL     1      -8.630   1.470  -1.801  1.00  0.00           O  
HETATM   25  C15 UNL     1      -7.512  -0.255   0.865  1.00  0.00           C  
HETATM   26  O7  UNL     1      -7.599  -1.483   0.527  1.00  0.00           O  
HETATM   27  O8  UNL     1      -8.608   0.257   1.535  1.00  0.00           O  
HETATM   28  C16 UNL     1      -3.217  -2.536  -0.302  1.00  0.00           C  
HETATM   29  C17 UNL     1      -2.035  -3.318  -0.914  1.00  0.00           C  
HETATM   30  C18 UNL     1      -4.370  -2.819  -1.235  1.00  0.00           C  
HETATM   31  C19 UNL     1       1.237  -1.290   1.165  1.00  0.00           C  
HETATM   32  C20 UNL     1       1.684  -2.293   0.145  1.00  0.00           C  
HETATM   33  C21 UNL     1       2.400  -0.971   2.052  1.00  0.00           C  
HETATM   34  H1  UNL     1       7.892   0.064   2.105  1.00  0.00           H  
HETATM   35  H2  UNL     1       8.134   1.881   1.864  1.00  0.00           H  
HETATM   36  H3  UNL     1       6.643   1.271   2.605  1.00  0.00           H  
HETATM   37  H4  UNL     1       6.641  -0.120   0.248  1.00  0.00           H  
HETATM   38  H5  UNL     1       7.544   2.695  -0.456  1.00  0.00           H  
HETATM   39  H6  UNL     1       8.696   1.362  -0.185  1.00  0.00           H  
HETATM   40  H7  UNL     1       7.461   1.207  -1.544  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.753   1.053   1.248  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.522   2.674   0.893  1.00  0.00           H  
HETATM   43  H10 UNL     1       5.428   2.066  -1.533  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.174   0.322  -2.257  1.00  0.00           H  
HETATM   45  H12 UNL     1       5.418  -0.291  -1.352  1.00  0.00           H  
HETATM   46  H13 UNL     1       3.212   2.481  -1.964  1.00  0.00           H  
HETATM   47  H14 UNL     1       4.290   4.167  -1.086  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.127  -0.014  -1.071  1.00  0.00           H  
HETATM   49  H16 UNL     1       0.425   0.666   1.370  1.00  0.00           H  
HETATM   50  H17 UNL     1      -1.688  -1.095   1.397  1.00  0.00           H  
HETATM   51  H18 UNL     1      -2.791  -0.690  -1.379  1.00  0.00           H  
HETATM   52  H19 UNL     1      -5.564  -0.529  -1.068  1.00  0.00           H  
HETATM   53  H20 UNL     1      -5.901   0.915   1.530  1.00  0.00           H  
HETATM   54  H21 UNL     1      -7.553   2.344   0.391  1.00  0.00           H  
HETATM   55  H22 UNL     1      -5.890   2.553  -0.210  1.00  0.00           H  
HETATM   56  H23 UNL     1      -9.110   0.589  -1.783  1.00  0.00           H  
HETATM   57  H24 UNL     1      -9.243  -0.278   2.102  1.00  0.00           H  
HETATM   58  H25 UNL     1      -3.392  -2.807   0.736  1.00  0.00           H  
HETATM   59  H26 UNL     1      -1.178  -3.331  -0.212  1.00  0.00           H  
HETATM   60  H27 UNL     1      -2.330  -4.376  -1.076  1.00  0.00           H  
HETATM   61  H28 UNL     1      -1.777  -2.898  -1.899  1.00  0.00           H  
HETATM   62  H29 UNL     1      -5.339  -2.814  -0.693  1.00  0.00           H  
HETATM   63  H30 UNL     1      -4.358  -2.200  -2.134  1.00  0.00           H  
HETATM   64  H31 UNL     1      -4.252  -3.922  -1.512  1.00  0.00           H  
HETATM   65  H32 UNL     1       0.411  -1.685   1.821  1.00  0.00           H  
HETATM   66  H33 UNL     1       1.361  -2.055  -0.880  1.00  0.00           H  
HETATM   67  H34 UNL     1       1.233  -3.270   0.414  1.00  0.00           H  
HETATM   68  H35 UNL     1       2.783  -2.397   0.125  1.00  0.00           H  
HETATM   69  H36 UNL     1       2.273  -0.059   2.656  1.00  0.00           H  
HETATM   70  H37 UNL     1       3.339  -0.984   1.473  1.00  0.00           H  
HETATM   71  H38 UNL     1       2.485  -1.819   2.794  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   37
CONECT    3   38   39   40
CONECT    4    5   41   42
CONECT    5    6    7   43
CONECT    6   44   45
CONECT    7    8    9   46
CONECT    8   47
CONECT    9   10   10   11
CONECT   11   12   48
CONECT   12   13   31   49
CONECT   13   14   14   15
CONECT   15   16   50
CONECT   16   17   28   51
CONECT   17   18   18   19
CONECT   19   20   52
CONECT   20   21   25   53
CONECT   21   22   54   55
CONECT   22   23   23   24
CONECT   24   56
CONECT   25   26   26   27
CONECT   27   57
CONECT   28   29   30   58
CONECT   29   59   60   61
CONECT   30   62   63   64
CONECT   31   32   33   65
CONECT   32   66   67   68
CONECT   33   69   70   71
END

HMDB0248277
     RDKit          3D
Amastatin
 71 70  0  0  0  0  0  0  0  0999 V2000
    7.4167    1.0207    1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7189    0.9668    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6503    1.6040   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3691    1.6475    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258    1.5779   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222    0.2367   -1.2514 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422    2.3752   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    3.6581   -0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    1.8225   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    2.4839    0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671    0.5534   -0.2778 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -0.0173    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237   -0.2484   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029    0.0481   -1.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -0.8132    0.3946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064   -1.0483   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9889   -0.3218    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    0.2221    1.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2989   -0.1469   -0.1421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3330    0.5671    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7479    1.8276   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2745    1.5309   -1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676    1.3253   -2.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6305    1.4702   -1.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5116   -0.2552    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5990   -1.4829    0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6076    0.2567    1.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171   -2.5359   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345   -3.3184   -0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705   -2.8189   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -1.2898    1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844   -2.2934    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -0.9710    2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8919    0.0639    2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1339    1.8812    1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6426    1.2712    2.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406   -0.1199    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5444    2.6950   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6957    1.3625   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4605    1.2066   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    1.0526    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225    2.6735    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284    2.0664   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739    0.3223   -2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -0.2912   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    2.4810   -1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    4.1675   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272   -0.0140   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    0.6658    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884   -1.0947    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912   -0.6895   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5645   -0.5294   -1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9005    0.9150    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5527    2.3438    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8904    2.5534   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1097    0.5888   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2428   -0.2778    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -2.8073    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781   -3.3314   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -4.3756   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -2.8984   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3386   -2.8137   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578   -2.2003   -2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2518   -3.9220   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106   -1.6850    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -2.0553   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -3.2699    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832   -2.3967    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -0.0590    2.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -0.9839    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850   -1.8185    2.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 20 25  1  0
 25 26  2  0
 25 27  1  0
 16 28  1  0
 28 29  1  0
 28 30  1  0
 12 31  1  0
 31 32  1  0
 31 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
 11 48  1  0
 12 49  1  0
 15 50  1  0
 16 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₈N₄O₈

Average Molecular Weight

474.555

Monoisotopic Molecular Weight

474.2689642

IUPAC Name

2-{2-[2-(3-amino-2-hydroxy-5-methylhexanamido)-3-methylbutanamido]-3-methylbutanamido}butanedioic acid

Traditional Name

2-{2-[2-(3-amino-2-hydroxy-5-methylhexanamido)-3-methylbutanamido]-3-methylbutanamido}butanedioic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(N)C(O)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)

InChI Key

QFAADIRHLBXJJS-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
Aspartic acid or derivatives
Valine or derivatives
N-acyl-alpha-amino acid
Acyl-homoserine
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Beta amino acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Branched fatty acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty amide
Fatty acyl
Monosaccharide
N-acyl-amine
Fatty acid
Secondary alcohol
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Carboxylic acid derivative
Carboxylic acid
Organopnictogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organic oxide
Primary aliphatic amine
Amine
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.5	ALOGPS
logP	-2.8	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.24	ChemAxon
pKa (Strongest Basic)	8.77	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	208.15 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	116.05 m³·mol⁻¹	ChemAxon
Polarizability	48.93 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	216.906	30932474
DeepCCS	[M-H]-	214.548	30932474
DeepCCS	[M-2H]-	247.713	30932474
DeepCCS	[M+Na]+	223.0	30932474
AllCCS	[M+H]+	210.9	32859911
AllCCS	[M+H-H2O]+	209.5	32859911
AllCCS	[M+NH4]+	212.2	32859911
AllCCS	[M+Na]+	212.5	32859911
AllCCS	[M-H]-	209.9	32859911
AllCCS	[M+Na-2H]-	211.9	32859911
AllCCS	[M+HCOO]-	214.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Amastatin	CC(C)CC(N)C(O)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(O)=O)C(O)=O	4409.1	Standard polar	33892256
Amastatin	CC(C)CC(N)C(O)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(O)=O)C(O)=O	2631.1	Standard non polar	33892256
Amastatin	CC(C)CC(N)C(O)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(O)=O)C(O)=O	3394.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Amastatin,4TMS,isomer #1	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)C(C)C	3302.1	Semi standard non polar	33892256
Amastatin,4TMS,isomer #1	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)C(C)C	3388.4	Standard non polar	33892256
Amastatin,4TMS,isomer #1	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)C(C)C	4342.6	Standard polar	33892256
Amastatin,4TMS,isomer #10	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3288.2	Semi standard non polar	33892256
Amastatin,4TMS,isomer #10	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3418.8	Standard non polar	33892256
Amastatin,4TMS,isomer #10	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	4776.7	Standard polar	33892256
Amastatin,4TMS,isomer #11	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3254.9	Semi standard non polar	33892256
Amastatin,4TMS,isomer #11	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3418.6	Standard non polar	33892256
Amastatin,4TMS,isomer #11	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	4753.7	Standard polar	33892256
Amastatin,4TMS,isomer #12	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3509.1	Semi standard non polar	33892256
Amastatin,4TMS,isomer #12	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3419.9	Standard non polar	33892256
Amastatin,4TMS,isomer #12	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	4479.7	Standard polar	33892256
Amastatin,4TMS,isomer #13	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3361.3	Semi standard non polar	33892256
Amastatin,4TMS,isomer #13	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3407.7	Standard non polar	33892256
Amastatin,4TMS,isomer #13	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	4380.0	Standard polar	33892256
Amastatin,4TMS,isomer #14	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3311.7	Semi standard non polar	33892256
Amastatin,4TMS,isomer #14	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3417.8	Standard non polar	33892256
Amastatin,4TMS,isomer #14	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	4345.9	Standard polar	33892256
Amastatin,4TMS,isomer #15	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C	3319.8	Semi standard non polar	33892256
Amastatin,4TMS,isomer #15	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C	3405.8	Standard non polar	33892256
Amastatin,4TMS,isomer #15	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C	4379.4	Standard polar	33892256
Amastatin,4TMS,isomer #16	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3288.4	Semi standard non polar	33892256
Amastatin,4TMS,isomer #16	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3419.1	Standard non polar	33892256
Amastatin,4TMS,isomer #16	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4720.5	Standard polar	33892256
Amastatin,4TMS,isomer #17	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3297.8	Semi standard non polar	33892256
Amastatin,4TMS,isomer #17	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3404.7	Standard non polar	33892256
Amastatin,4TMS,isomer #17	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	4753.5	Standard polar	33892256
Amastatin,4TMS,isomer #18	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3267.3	Semi standard non polar	33892256
Amastatin,4TMS,isomer #18	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3403.4	Standard non polar	33892256
Amastatin,4TMS,isomer #18	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	4720.5	Standard polar	33892256
Amastatin,4TMS,isomer #19	CC(C)CC(C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3542.8	Semi standard non polar	33892256
Amastatin,4TMS,isomer #19	CC(C)CC(C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3448.2	Standard non polar	33892256
Amastatin,4TMS,isomer #19	CC(C)CC(C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4552.6	Standard polar	33892256
Amastatin,4TMS,isomer #2	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3244.2	Semi standard non polar	33892256
Amastatin,4TMS,isomer #2	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3398.5	Standard non polar	33892256
Amastatin,4TMS,isomer #2	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	4778.1	Standard polar	33892256
Amastatin,4TMS,isomer #20	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3528.8	Semi standard non polar	33892256
Amastatin,4TMS,isomer #20	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3457.0	Standard non polar	33892256
Amastatin,4TMS,isomer #20	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	4537.2	Standard polar	33892256
Amastatin,4TMS,isomer #21	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3543.8	Semi standard non polar	33892256
Amastatin,4TMS,isomer #21	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3442.0	Standard non polar	33892256
Amastatin,4TMS,isomer #21	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	4538.7	Standard polar	33892256
Amastatin,4TMS,isomer #22	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3372.3	Semi standard non polar	33892256
Amastatin,4TMS,isomer #22	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3442.4	Standard non polar	33892256
Amastatin,4TMS,isomer #22	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4437.7	Standard polar	33892256
Amastatin,4TMS,isomer #23	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3377.6	Semi standard non polar	33892256
Amastatin,4TMS,isomer #23	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3434.3	Standard non polar	33892256
Amastatin,4TMS,isomer #23	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	4441.2	Standard polar	33892256
Amastatin,4TMS,isomer #24	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3340.5	Semi standard non polar	33892256
Amastatin,4TMS,isomer #24	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3437.4	Standard non polar	33892256
Amastatin,4TMS,isomer #24	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	4421.1	Standard polar	33892256
Amastatin,4TMS,isomer #25	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3326.3	Semi standard non polar	33892256
Amastatin,4TMS,isomer #25	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3438.0	Standard non polar	33892256
Amastatin,4TMS,isomer #25	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4725.2	Standard polar	33892256
Amastatin,4TMS,isomer #26	CC(C)CC(C(O)C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3485.1	Semi standard non polar	33892256
Amastatin,4TMS,isomer #26	CC(C)CC(C(O)C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3422.8	Standard non polar	33892256
Amastatin,4TMS,isomer #26	CC(C)CC(C(O)C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	4507.2	Standard polar	33892256
Amastatin,4TMS,isomer #27	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3337.7	Semi standard non polar	33892256
Amastatin,4TMS,isomer #27	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3403.5	Standard non polar	33892256
Amastatin,4TMS,isomer #27	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	4415.9	Standard polar	33892256
Amastatin,4TMS,isomer #28	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3321.1	Semi standard non polar	33892256
Amastatin,4TMS,isomer #28	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3406.7	Standard non polar	33892256
Amastatin,4TMS,isomer #28	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	4410.2	Standard polar	33892256
Amastatin,4TMS,isomer #29	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C	3329.9	Semi standard non polar	33892256
Amastatin,4TMS,isomer #29	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C	3394.5	Standard non polar	33892256
Amastatin,4TMS,isomer #29	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C	4431.8	Standard polar	33892256
Amastatin,4TMS,isomer #3	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3211.0	Semi standard non polar	33892256
Amastatin,4TMS,isomer #3	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3400.8	Standard non polar	33892256
Amastatin,4TMS,isomer #3	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	4743.4	Standard polar	33892256
Amastatin,4TMS,isomer #30	CC(C)CC(N)C(O)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3241.4	Semi standard non polar	33892256
Amastatin,4TMS,isomer #30	CC(C)CC(N)C(O)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3447.2	Standard non polar	33892256
Amastatin,4TMS,isomer #30	CC(C)CC(N)C(O)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4835.3	Standard polar	33892256
Amastatin,4TMS,isomer #31	CC(C)CC(N)C(O)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3246.9	Semi standard non polar	33892256
Amastatin,4TMS,isomer #31	CC(C)CC(N)C(O)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3434.3	Standard non polar	33892256
Amastatin,4TMS,isomer #31	CC(C)CC(N)C(O)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	4857.3	Standard polar	33892256
Amastatin,4TMS,isomer #32	CC(C)CC(N)C(O)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3242.4	Semi standard non polar	33892256
Amastatin,4TMS,isomer #32	CC(C)CC(N)C(O)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3431.6	Standard non polar	33892256
Amastatin,4TMS,isomer #32	CC(C)CC(N)C(O)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	4845.4	Standard polar	33892256
Amastatin,4TMS,isomer #33	CC(C)CC(C(O)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3496.1	Semi standard non polar	33892256
Amastatin,4TMS,isomer #33	CC(C)CC(C(O)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3460.4	Standard non polar	33892256
Amastatin,4TMS,isomer #33	CC(C)CC(C(O)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4588.7	Standard polar	33892256
Amastatin,4TMS,isomer #34	CC(C)CC(C(O)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3496.3	Semi standard non polar	33892256
Amastatin,4TMS,isomer #34	CC(C)CC(C(O)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3458.2	Standard non polar	33892256
Amastatin,4TMS,isomer #34	CC(C)CC(C(O)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	4596.3	Standard polar	33892256
Amastatin,4TMS,isomer #35	CC(C)CC(C(O)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3526.6	Semi standard non polar	33892256
Amastatin,4TMS,isomer #35	CC(C)CC(C(O)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3451.8	Standard non polar	33892256
Amastatin,4TMS,isomer #35	CC(C)CC(C(O)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	4582.7	Standard polar	33892256
Amastatin,4TMS,isomer #36	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3338.3	Semi standard non polar	33892256
Amastatin,4TMS,isomer #36	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3436.8	Standard non polar	33892256
Amastatin,4TMS,isomer #36	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4503.2	Standard polar	33892256
Amastatin,4TMS,isomer #37	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3350.4	Semi standard non polar	33892256
Amastatin,4TMS,isomer #37	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3436.0	Standard non polar	33892256
Amastatin,4TMS,isomer #37	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	4490.2	Standard polar	33892256
Amastatin,4TMS,isomer #38	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3346.7	Semi standard non polar	33892256
Amastatin,4TMS,isomer #38	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3433.0	Standard non polar	33892256
Amastatin,4TMS,isomer #38	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	4496.1	Standard polar	33892256
Amastatin,4TMS,isomer #39	CC(C)CC(N)C(O)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3271.4	Semi standard non polar	33892256
Amastatin,4TMS,isomer #39	CC(C)CC(N)C(O)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3476.7	Standard non polar	33892256
Amastatin,4TMS,isomer #39	CC(C)CC(N)C(O)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4844.6	Standard polar	33892256
Amastatin,4TMS,isomer #4	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C	3208.2	Semi standard non polar	33892256
Amastatin,4TMS,isomer #4	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C	3392.4	Standard non polar	33892256
Amastatin,4TMS,isomer #4	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C	4777.0	Standard polar	33892256
Amastatin,4TMS,isomer #40	CC(C)CC(C(O)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3501.4	Semi standard non polar	33892256
Amastatin,4TMS,isomer #40	CC(C)CC(C(O)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3451.2	Standard non polar	33892256
Amastatin,4TMS,isomer #40	CC(C)CC(C(O)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4527.6	Standard polar	33892256
Amastatin,4TMS,isomer #41	CC(C)CC(C(O)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3501.2	Semi standard non polar	33892256
Amastatin,4TMS,isomer #41	CC(C)CC(C(O)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3452.3	Standard non polar	33892256
Amastatin,4TMS,isomer #41	CC(C)CC(C(O)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	4520.3	Standard polar	33892256
Amastatin,4TMS,isomer #42	CC(C)CC(C(O)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3528.8	Semi standard non polar	33892256
Amastatin,4TMS,isomer #42	CC(C)CC(C(O)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3443.6	Standard non polar	33892256
Amastatin,4TMS,isomer #42	CC(C)CC(C(O)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	4540.8	Standard polar	33892256
Amastatin,4TMS,isomer #43	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3342.1	Semi standard non polar	33892256
Amastatin,4TMS,isomer #43	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3435.9	Standard non polar	33892256
Amastatin,4TMS,isomer #43	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4430.4	Standard polar	33892256
Amastatin,4TMS,isomer #44	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3354.7	Semi standard non polar	33892256
Amastatin,4TMS,isomer #44	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3427.1	Standard non polar	33892256
Amastatin,4TMS,isomer #44	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	4450.9	Standard polar	33892256
Amastatin,4TMS,isomer #45	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3352.8	Semi standard non polar	33892256
Amastatin,4TMS,isomer #45	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3423.0	Standard non polar	33892256
Amastatin,4TMS,isomer #45	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	4445.7	Standard polar	33892256
Amastatin,4TMS,isomer #46	CC(C)CC(N)C(O)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3271.1	Semi standard non polar	33892256
Amastatin,4TMS,isomer #46	CC(C)CC(N)C(O)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3462.6	Standard non polar	33892256
Amastatin,4TMS,isomer #46	CC(C)CC(N)C(O)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4811.2	Standard polar	33892256
Amastatin,4TMS,isomer #47	CC(C)CC(C(O)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3518.7	Semi standard non polar	33892256
Amastatin,4TMS,isomer #47	CC(C)CC(C(O)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3489.5	Standard non polar	33892256
Amastatin,4TMS,isomer #47	CC(C)CC(C(O)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4605.0	Standard polar	33892256
Amastatin,4TMS,isomer #48	CC(C)CC(C(O)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3529.8	Semi standard non polar	33892256
Amastatin,4TMS,isomer #48	CC(C)CC(C(O)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3481.8	Standard non polar	33892256
Amastatin,4TMS,isomer #48	CC(C)CC(C(O)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4594.2	Standard polar	33892256
Amastatin,4TMS,isomer #49	CC(C)CC(C(O)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3538.9	Semi standard non polar	33892256
Amastatin,4TMS,isomer #49	CC(C)CC(C(O)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3477.6	Standard non polar	33892256
Amastatin,4TMS,isomer #49	CC(C)CC(C(O)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	4598.1	Standard polar	33892256
Amastatin,4TMS,isomer #5	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3505.9	Semi standard non polar	33892256
Amastatin,4TMS,isomer #5	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3430.4	Standard non polar	33892256
Amastatin,4TMS,isomer #5	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	4539.0	Standard polar	33892256
Amastatin,4TMS,isomer #50	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3391.9	Semi standard non polar	33892256
Amastatin,4TMS,isomer #50	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3466.7	Standard non polar	33892256
Amastatin,4TMS,isomer #50	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4506.5	Standard polar	33892256
Amastatin,4TMS,isomer #6	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)C(C)C)[Si](C)(C)C	3352.9	Semi standard non polar	33892256
Amastatin,4TMS,isomer #6	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)C(C)C)[Si](C)(C)C	3415.1	Standard non polar	33892256
Amastatin,4TMS,isomer #6	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)C(C)C)[Si](C)(C)C	4437.5	Standard polar	33892256
Amastatin,4TMS,isomer #7	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C	3304.8	Semi standard non polar	33892256
Amastatin,4TMS,isomer #7	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C	3423.8	Standard non polar	33892256
Amastatin,4TMS,isomer #7	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C	4417.8	Standard polar	33892256
Amastatin,4TMS,isomer #8	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C	3314.7	Semi standard non polar	33892256
Amastatin,4TMS,isomer #8	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C	3414.7	Standard non polar	33892256
Amastatin,4TMS,isomer #8	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C	4416.6	Standard polar	33892256
Amastatin,4TMS,isomer #9	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3278.1	Semi standard non polar	33892256
Amastatin,4TMS,isomer #9	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3422.9	Standard non polar	33892256
Amastatin,4TMS,isomer #9	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4782.4	Standard polar	33892256
Amastatin,5TMS,isomer #1	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3439.3	Semi standard non polar	33892256
Amastatin,5TMS,isomer #1	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3496.8	Standard non polar	33892256
Amastatin,5TMS,isomer #1	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	4184.3	Standard polar	33892256
Amastatin,5TMS,isomer #10	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3478.4	Semi standard non polar	33892256
Amastatin,5TMS,isomer #10	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3520.7	Standard non polar	33892256
Amastatin,5TMS,isomer #10	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	4278.2	Standard polar	33892256
Amastatin,5TMS,isomer #11	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3353.5	Semi standard non polar	33892256
Amastatin,5TMS,isomer #11	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3519.3	Standard non polar	33892256
Amastatin,5TMS,isomer #11	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4162.9	Standard polar	33892256
Amastatin,5TMS,isomer #12	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3347.7	Semi standard non polar	33892256
Amastatin,5TMS,isomer #12	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3515.4	Standard non polar	33892256
Amastatin,5TMS,isomer #12	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	4181.9	Standard polar	33892256
Amastatin,5TMS,isomer #13	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3307.3	Semi standard non polar	33892256
Amastatin,5TMS,isomer #13	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3517.3	Standard non polar	33892256
Amastatin,5TMS,isomer #13	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	4161.0	Standard polar	33892256
Amastatin,5TMS,isomer #14	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3315.9	Semi standard non polar	33892256
Amastatin,5TMS,isomer #14	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3514.2	Standard non polar	33892256
Amastatin,5TMS,isomer #14	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4558.1	Standard polar	33892256
Amastatin,5TMS,isomer #15	CC(C)CC(C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3518.1	Semi standard non polar	33892256
Amastatin,5TMS,isomer #15	CC(C)CC(C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3513.3	Standard non polar	33892256
Amastatin,5TMS,isomer #15	CC(C)CC(C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4221.6	Standard polar	33892256
Amastatin,5TMS,isomer #16	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3481.4	Semi standard non polar	33892256
Amastatin,5TMS,isomer #16	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3524.6	Standard non polar	33892256
Amastatin,5TMS,isomer #16	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	4192.1	Standard polar	33892256
Amastatin,5TMS,isomer #17	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3471.7	Semi standard non polar	33892256
Amastatin,5TMS,isomer #17	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3510.0	Standard non polar	33892256
Amastatin,5TMS,isomer #17	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	4234.7	Standard polar	33892256
Amastatin,5TMS,isomer #18	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3356.6	Semi standard non polar	33892256
Amastatin,5TMS,isomer #18	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3516.7	Standard non polar	33892256
Amastatin,5TMS,isomer #18	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4094.4	Standard polar	33892256
Amastatin,5TMS,isomer #19	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3345.1	Semi standard non polar	33892256
Amastatin,5TMS,isomer #19	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3505.0	Standard non polar	33892256
Amastatin,5TMS,isomer #19	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	4138.9	Standard polar	33892256
Amastatin,5TMS,isomer #2	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3297.2	Semi standard non polar	33892256
Amastatin,5TMS,isomer #2	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3487.7	Standard non polar	33892256
Amastatin,5TMS,isomer #2	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	4074.6	Standard polar	33892256
Amastatin,5TMS,isomer #20	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3307.0	Semi standard non polar	33892256
Amastatin,5TMS,isomer #20	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3506.1	Standard non polar	33892256
Amastatin,5TMS,isomer #20	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	4109.6	Standard polar	33892256
Amastatin,5TMS,isomer #21	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3317.7	Semi standard non polar	33892256
Amastatin,5TMS,isomer #21	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3501.6	Standard non polar	33892256
Amastatin,5TMS,isomer #21	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4522.0	Standard polar	33892256
Amastatin,5TMS,isomer #22	CC(C)CC(C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3543.7	Semi standard non polar	33892256
Amastatin,5TMS,isomer #22	CC(C)CC(C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3547.5	Standard non polar	33892256
Amastatin,5TMS,isomer #22	CC(C)CC(C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4287.0	Standard polar	33892256
Amastatin,5TMS,isomer #23	CC(C)CC(C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3540.7	Semi standard non polar	33892256
Amastatin,5TMS,isomer #23	CC(C)CC(C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3537.3	Standard non polar	33892256
Amastatin,5TMS,isomer #23	CC(C)CC(C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4306.8	Standard polar	33892256
Amastatin,5TMS,isomer #24	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3522.8	Semi standard non polar	33892256
Amastatin,5TMS,isomer #24	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3542.5	Standard non polar	33892256
Amastatin,5TMS,isomer #24	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	4288.1	Standard polar	33892256
Amastatin,5TMS,isomer #25	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3378.8	Semi standard non polar	33892256
Amastatin,5TMS,isomer #25	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3539.1	Standard non polar	33892256
Amastatin,5TMS,isomer #25	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4197.0	Standard polar	33892256
Amastatin,5TMS,isomer #26	CC(C)CC(C(O)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3448.8	Semi standard non polar	33892256
Amastatin,5TMS,isomer #26	CC(C)CC(C(O)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3528.3	Standard non polar	33892256
Amastatin,5TMS,isomer #26	CC(C)CC(C(O)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4238.4	Standard polar	33892256
Amastatin,5TMS,isomer #27	CC(C)CC(C(O)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3444.4	Semi standard non polar	33892256
Amastatin,5TMS,isomer #27	CC(C)CC(C(O)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3528.2	Standard non polar	33892256
Amastatin,5TMS,isomer #27	CC(C)CC(C(O)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	4223.9	Standard polar	33892256
Amastatin,5TMS,isomer #28	CC(C)CC(C(O)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3449.7	Semi standard non polar	33892256
Amastatin,5TMS,isomer #28	CC(C)CC(C(O)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3518.3	Standard non polar	33892256
Amastatin,5TMS,isomer #28	CC(C)CC(C(O)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	4257.8	Standard polar	33892256
Amastatin,5TMS,isomer #29	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3329.1	Semi standard non polar	33892256
Amastatin,5TMS,isomer #29	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3520.6	Standard non polar	33892256
Amastatin,5TMS,isomer #29	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4139.3	Standard polar	33892256
Amastatin,5TMS,isomer #3	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3262.7	Semi standard non polar	33892256
Amastatin,5TMS,isomer #3	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3497.7	Standard non polar	33892256
Amastatin,5TMS,isomer #3	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	4042.4	Standard polar	33892256
Amastatin,5TMS,isomer #30	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3325.1	Semi standard non polar	33892256
Amastatin,5TMS,isomer #30	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3509.7	Standard non polar	33892256
Amastatin,5TMS,isomer #30	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	4174.2	Standard polar	33892256
Amastatin,5TMS,isomer #31	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3309.5	Semi standard non polar	33892256
Amastatin,5TMS,isomer #31	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3503.5	Standard non polar	33892256
Amastatin,5TMS,isomer #31	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	4163.2	Standard polar	33892256
Amastatin,5TMS,isomer #32	CC(C)CC(N)C(O)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3280.3	Semi standard non polar	33892256
Amastatin,5TMS,isomer #32	CC(C)CC(N)C(O)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3538.2	Standard non polar	33892256
Amastatin,5TMS,isomer #32	CC(C)CC(N)C(O)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4631.8	Standard polar	33892256
Amastatin,5TMS,isomer #33	CC(C)CC(C(O)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3485.5	Semi standard non polar	33892256
Amastatin,5TMS,isomer #33	CC(C)CC(C(O)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3562.4	Standard non polar	33892256
Amastatin,5TMS,isomer #33	CC(C)CC(C(O)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4337.0	Standard polar	33892256
Amastatin,5TMS,isomer #34	CC(C)CC(C(O)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3489.2	Semi standard non polar	33892256
Amastatin,5TMS,isomer #34	CC(C)CC(C(O)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3558.8	Standard non polar	33892256
Amastatin,5TMS,isomer #34	CC(C)CC(C(O)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4340.6	Standard polar	33892256
Amastatin,5TMS,isomer #35	CC(C)CC(C(O)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3492.6	Semi standard non polar	33892256
Amastatin,5TMS,isomer #35	CC(C)CC(C(O)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3553.7	Standard non polar	33892256
Amastatin,5TMS,isomer #35	CC(C)CC(C(O)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	4337.8	Standard polar	33892256
Amastatin,5TMS,isomer #36	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3357.4	Semi standard non polar	33892256
Amastatin,5TMS,isomer #36	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3549.6	Standard non polar	33892256
Amastatin,5TMS,isomer #36	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4256.0	Standard polar	33892256
Amastatin,5TMS,isomer #37	CC(C)CC(C(O)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3485.1	Semi standard non polar	33892256
Amastatin,5TMS,isomer #37	CC(C)CC(C(O)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3560.4	Standard non polar	33892256
Amastatin,5TMS,isomer #37	CC(C)CC(C(O)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4264.7	Standard polar	33892256
Amastatin,5TMS,isomer #38	CC(C)CC(C(O)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3485.7	Semi standard non polar	33892256
Amastatin,5TMS,isomer #38	CC(C)CC(C(O)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3549.3	Standard non polar	33892256
Amastatin,5TMS,isomer #38	CC(C)CC(C(O)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4296.5	Standard polar	33892256
Amastatin,5TMS,isomer #39	CC(C)CC(C(O)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3486.6	Semi standard non polar	33892256
Amastatin,5TMS,isomer #39	CC(C)CC(C(O)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3543.3	Standard non polar	33892256
Amastatin,5TMS,isomer #39	CC(C)CC(C(O)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	4284.5	Standard polar	33892256
Amastatin,5TMS,isomer #4	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C	3261.0	Semi standard non polar	33892256
Amastatin,5TMS,isomer #4	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C	3484.9	Standard non polar	33892256
Amastatin,5TMS,isomer #4	CC(C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C	4090.0	Standard polar	33892256
Amastatin,5TMS,isomer #40	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3354.0	Semi standard non polar	33892256
Amastatin,5TMS,isomer #40	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3539.4	Standard non polar	33892256
Amastatin,5TMS,isomer #40	CC(C)CC(N[Si](C)(C)C)C(O)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4204.1	Standard polar	33892256
Amastatin,5TMS,isomer #41	CC(C)CC(C(O)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3547.1	Semi standard non polar	33892256
Amastatin,5TMS,isomer #41	CC(C)CC(C(O)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3589.6	Standard non polar	33892256
Amastatin,5TMS,isomer #41	CC(C)CC(C(O)C(=O)N(C(C(=O)N(C(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4368.2	Standard polar	33892256
Amastatin,5TMS,isomer #5	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3265.9	Semi standard non polar	33892256
Amastatin,5TMS,isomer #5	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3491.4	Standard non polar	33892256
Amastatin,5TMS,isomer #5	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	4532.3	Standard polar	33892256
Amastatin,5TMS,isomer #6	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3251.9	Semi standard non polar	33892256
Amastatin,5TMS,isomer #6	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3484.5	Standard non polar	33892256
Amastatin,5TMS,isomer #6	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	4571.2	Standard polar	33892256
Amastatin,5TMS,isomer #7	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3239.8	Semi standard non polar	33892256
Amastatin,5TMS,isomer #7	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3482.9	Standard non polar	33892256
Amastatin,5TMS,isomer #7	CC(C)CC(N)C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	4538.2	Standard polar	33892256
Amastatin,5TMS,isomer #8	CC(C)CC(C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3514.2	Semi standard non polar	33892256
Amastatin,5TMS,isomer #8	CC(C)CC(C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3519.9	Standard non polar	33892256
Amastatin,5TMS,isomer #8	CC(C)CC(C(O[Si](C)(C)C)C(=O)N(C(C(=O)NC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)C(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4276.9	Standard polar	33892256
Amastatin,5TMS,isomer #9	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3478.1	Semi standard non polar	33892256
Amastatin,5TMS,isomer #9	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	3527.3	Standard non polar	33892256
Amastatin,5TMS,isomer #9	CC(C)CC(C(O[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C	4261.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Amastatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-001u-9323600000-fa4f5f7efbc00061da3e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amastatin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amastatin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amastatin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amastatin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amastatin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amastatin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amastatin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amastatin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amastatin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amastatin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amastatin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amastatin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amastatin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amastatin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amastatin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amastatin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amastatin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amastatin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amastatin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amastatin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amastatin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amastatin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amastatin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amastatin GC-MS (TMS_2_16) - 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 - Amastatin 10V, Positive-QTOF	splash10-005c-2247900000-bdd3f224d6a953a1933b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amastatin 20V, Positive-QTOF	splash10-007o-2659500000-2d8c416faccda85937e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amastatin 40V, Positive-QTOF	splash10-0kmv-9720000000-94125c978961304f5cc2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amastatin 10V, Negative-QTOF	splash10-00di-0001900000-1fcccf1564c0347446ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amastatin 20V, Negative-QTOF	splash10-05gr-4924600000-52e37a85e8bc6627c002	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amastatin 40V, Negative-QTOF	splash10-057m-7900000000-dab823480182079eb6ce	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 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	¹³C NMR Spectrum (1D, 400 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, 500 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, 600 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	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	¹³C NMR Spectrum (1D, 800 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	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

C00018188

Chemspider ID

3124

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Amastatin

METLIN ID

Not Available

PubChem Compound

3237

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 Amastatin (HMDB0248277)

MOL for HMDB0248277 (Amastatin)

3D MOL for HMDB0248277 (Amastatin)

3D SDF for HMDB0248277 (Amastatin)

3D-SDF for HMDB0248277 (Amastatin)

PDB for HMDB0248277 (Amastatin)

3D PDB for HMDB0248277 (Amastatin)

SMILES for HMDB0248277 (Amastatin)

INCHI for HMDB0248277 (Amastatin)

Structure for HMDB0248277 (Amastatin)

3D Structure for HMDB0248277 (Amastatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra