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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:58:11 UTC

Update Date

2022-03-07 03:17:39 UTC

HMDB ID

HMDB0060144

Secondary Accession Numbers

HMDB60144

Metabolite Identification

Common Name

Neocasomorphin (1-5)

Description

Neocasomorphin (1-5) belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Neocasomorphin (1-5) is a very strong basic compound (based on its pKa).

Structure

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

  Mrv0541 05091313582D          

 43 45  0  0  0  0            999 V2000
   -6.1598    4.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4453    5.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942    5.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1433   -0.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    5.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183   -0.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501    1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    2.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347    1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1598    2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8743    2.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817    5.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3983    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061    2.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4453    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785    2.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478    1.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776    3.4904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4453    2.4128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5874    4.8878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0634    0.6904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5887    2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    4.4753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3019    4.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    3.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622    3.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788    0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    4.0424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4453    3.2378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164    4.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    4.5523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    1.1753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    1.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5887    1.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3032    2.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    3.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164    3.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    3.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164    2.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    0.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073    1.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20 11  1  0  0  0  0
 21  5  1  0  0  0  0
 22  6  1  0  0  0  0
 23 12  1  0  0  0  0
 24 16  1  0  0  0  0
 21 25  1  1  0  0  0
 26 24  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 22 29  1  1  0  0  0
 19 30  1  6  0  0  0
 20 31  1  1  0  0  0
 31 26  2  0  0  0  0
 24 32  1  6  0  0  0
 32 25  2  0  0  0  0
 33 13  1  0  0  0  0
 33 21  1  0  0  0  0
 33 27  1  0  0  0  0
 34 14  1  0  0  0  0
 34 22  1  0  0  0  0
 34 28  1  0  0  0  0
 35 18  1  0  0  0  0
 36 23  2  0  0  0  0
 37 23  1  0  0  0  0
 25 38  1  4  0  0  0
 26 39  1  4  0  0  0
 40 27  2  0  0  0  0
 41 28  2  0  0  0  0
 42 29  2  0  0  0  0
 43 29  1  0  0  0  0
M  END

HMDB0060144
     RDKit          3D
Neocasomorphin (1-5)
 84 86  0  0  0  0  0  0  0  0999 V2000
   -0.6426    1.3026   -3.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.0966   -2.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304   -1.1218   -3.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -0.2448   -1.4850 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4146   -1.4069   -1.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747   -1.6340   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242   -2.8816    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -0.7397    1.0825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7111   -1.4667    2.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -1.4458    3.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911   -0.3168    2.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887   -0.5727    1.3923 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -0.6640    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -0.9144   -0.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -0.5010    0.6574 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5268   -0.2762    2.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    0.5208   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1872    0.7175   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1131   -0.1112   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4619    0.0764   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9295    1.0940    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3007    1.2465    0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0444    1.9321    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6992    1.7184    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -0.6140   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -1.6997   -2.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582    0.0332   -0.7952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -0.3631   -0.8170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8451    0.5586   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8207    1.9953   -1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    2.6262   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    2.6195   -0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184    3.2670   -2.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800   -0.4119    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125    0.2438    1.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166   -1.1047    1.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5870   -1.9290    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9270   -1.6725    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4715   -1.9343    2.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1882   -1.0925    2.3934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6331    0.2740    2.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0708    0.4864    3.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5967    1.3705    1.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    1.6567   -4.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735    1.1238   -3.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386    2.1104   -2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    0.3055   -2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -1.1965   -4.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -1.1364   -4.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -2.0198   -3.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1087   -3.6826   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    0.2179    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921   -2.5125    2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956   -0.9657    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221   -1.1852    4.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -2.3816    3.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485    0.6713    3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275   -0.4329    3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6588   -1.4682    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.3291    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237   -1.1903    2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    0.2208   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265    1.5134   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7135   -0.9027   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1725   -0.5860   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8586    1.8317   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9282   -1.7419   -2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076   -1.3760   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1937   -0.6103    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7003   -2.3692    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1989   -1.5949    3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2308   -3.0122    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4982   -1.5414    3.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4259    1.5982    1.4082 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  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
  4 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 28 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 12  8  1  0
 24 18  1  0
 40 36  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  1
  7 52  1  0
  8 53  1  6
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 15 60  1  6
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 22 67  1  0
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 26 70  1  0
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 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 33 76  1  0
 37 77  1  0
 37 78  1  0
 38 79  1  0
 38 80  1  0
 39 81  1  0
 39 82  1  0
 40 83  1  1
 43 84  1  0
M  END

  Mrv0541 05091313582D          

 43 45  0  0  0  0            999 V2000
   -6.1598    4.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4453    5.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942    5.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1433   -0.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    5.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183   -0.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501    1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    2.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347    1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1598    2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8743    2.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817    5.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3983    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061    2.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4453    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785    2.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478    1.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776    3.4904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4453    2.4128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5874    4.8878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0634    0.6904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5887    2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6622    3.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788    0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    4.0424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4453    3.2378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164    4.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    4.5523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    1.1753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    1.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5887    1.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3019    3.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164    3.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    3.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164    2.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    0.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073    1.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
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 26 24  1  0  0  0  0
 27 19  1  0  0  0  0
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 22 29  1  1  0  0  0
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 31 26  2  0  0  0  0
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 33 13  1  0  0  0  0
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 35 18  1  0  0  0  0
 36 23  2  0  0  0  0
 37 23  1  0  0  0  0
 25 38  1  4  0  0  0
 26 39  1  4  0  0  0
 40 27  2  0  0  0  0
 41 28  2  0  0  0  0
 42 29  2  0  0  0  0
 43 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060144

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(O)=O)C(=O)N1CCC[C@@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H41N5O9/c1-16(2)24(26(39)31-20(11-12-23(36)37)28(41)34-14-4-6-22(34)29(42)43)32-25(38)21-5-3-13-33(21)27(40)19(30)15-17-7-9-18(35)10-8-17/h7-10,16,19-22,24,35H,3-6,11-15,30H2,1-2H3,(H,31,39)(H,32,38)(H,36,37)(H,42,43)/t19-,20-,21-,22-,24+/m1/s1

> <INCHI_KEY>
WRNQQFNBEUKAAX-MOGNJTFLSA-N

> <FORMULA>
C29H41N5O9

> <MOLECULAR_WEIGHT>
603.6639

> <EXACT_MASS>
603.290427935

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
62.13064425907049

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(2R)-2-{[(2S)-2-({[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-1.1988305523345262

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8998741096782688

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0399001869779645

> <JCHEM_PKA_STRONGEST_BASIC>
8.021570309973978

> <JCHEM_POLAR_SURFACE_AREA>
226.64999999999998

> <JCHEM_REFRACTIVITY>
152.49440000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(2R)-2-{[(2S)-2-({[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060144
     RDKit          3D
Neocasomorphin (1-5)
 84 86  0  0  0  0  0  0  0  0999 V2000
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    1.7242   -2.8816    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7868   -1.4458    3.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911   -0.3168    2.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3702   -2.3816    3.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485    0.6713    3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275   -0.4329    3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6588   -1.4682    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.3291    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237   -1.1903    2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    0.2208   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7135   -0.9027   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1725   -0.5860   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9911    2.3928    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1937   -0.6103    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
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  9 10  1  0
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 13 14  2  0
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 12  8  1  0
 24 18  1  0
 40 36  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  3 48  1  0
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  3 50  1  0
  4 51  1  1
  7 52  1  0
  8 53  1  6
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 38 79  1  0
 38 80  1  0
 39 81  1  0
 39 82  1  0
 40 83  1  1
 43 84  1  0
M  END

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0     -11.498   8.354   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.165  10.664   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.163  10.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.601  -0.176   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.669  10.655   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.061  -0.176   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.467   3.027   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.291   5.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.931   2.551   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.756   5.088   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.498   3.734   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.832   4.504   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.393   9.642   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.077   1.289   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.318   5.009   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.165   9.124   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.147   4.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.076   3.581   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.638   6.515   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.165   4.504   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.830   9.124   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.585   1.289   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.166   3.734   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.831   8.354   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.164   8.354   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.831   6.814   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.103   6.991   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.831   3.734   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.120   1.765   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -0.494   7.546   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0     -10.165   6.044   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      -7.497   9.124   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      -3.423   8.498   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      -8.831   2.194   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0       4.540   3.106   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -14.166   2.194   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -15.499   4.504   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.164   6.814   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -7.497   6.044   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.247   5.961   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.497   4.504   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.976   0.734   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.800   3.271   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3    5   13                                                       
CONECT    4    6   14                                                       
CONECT    5    3   21                                                       
CONECT    6    4   22                                                       
CONECT    7    9   17                                                       
CONECT    8   10   17                                                       
CONECT    9    7   18                                                       
CONECT   10    8   18                                                       
CONECT   11   12   20                                                       
CONECT   12   11   23                                                       
CONECT   13    3   33                                                       
CONECT   14    4   34                                                       
CONECT   15   17   19                                                       
CONECT   16    1    2   24                                                  
CONECT   17    7    8   15                                                  
CONECT   18    9   10   35                                                  
CONECT   19   15   27   30                                                  
CONECT   20   11   28   31                                                  
CONECT   21    5   25   33                                                  
CONECT   22    6   29   34                                                  
CONECT   23   12   36   37                                                  
CONECT   24   16   26   32                                                  
CONECT   25   21   32   38                                                  
CONECT   26   24   31   39                                                  
CONECT   27   19   33   40                                                  
CONECT   28   20   34   41                                                  
CONECT   29   22   42   43                                                  
CONECT   30   19                                                            
CONECT   31   20   26                                                       
CONECT   32   24   25                                                       
CONECT   33   13   21   27                                                  
CONECT   34   14   22   28                                                  
CONECT   35   18                                                            
CONECT   36   23                                                            
CONECT   37   23                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   29                                                            
CONECT   43   29                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

COMPND    HMDB0060144
HETATM    1  C1  UNL     1      -0.643   1.303  -3.439  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.070   0.097  -2.925  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.130  -1.122  -3.807  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.338  -0.245  -1.485  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.415  -1.407  -1.128  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.075  -1.634  -0.078  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.724  -2.882   0.002  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.247  -0.740   1.082  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.711  -1.467   2.294  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.787  -1.446   3.326  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.691  -0.317   2.801  1.00  0.00           C  
HETATM   12  N2  UNL     1       2.689  -0.573   1.392  1.00  0.00           N  
HETATM   13  C10 UNL     1       3.697  -0.664   0.429  1.00  0.00           C  
HETATM   14  O2  UNL     1       3.368  -0.914  -0.793  1.00  0.00           O  
HETATM   15  C11 UNL     1       5.134  -0.501   0.657  1.00  0.00           C  
HETATM   16  N3  UNL     1       5.527  -0.276   2.020  1.00  0.00           N  
HETATM   17  C12 UNL     1       5.733   0.521  -0.311  1.00  0.00           C  
HETATM   18  C13 UNL     1       7.187   0.717  -0.113  1.00  0.00           C  
HETATM   19  C14 UNL     1       8.113  -0.111  -0.751  1.00  0.00           C  
HETATM   20  C15 UNL     1       9.462   0.076  -0.583  1.00  0.00           C  
HETATM   21  C16 UNL     1       9.929   1.094   0.227  1.00  0.00           C  
HETATM   22  O3  UNL     1      11.301   1.247   0.369  1.00  0.00           O  
HETATM   23  C17 UNL     1       9.044   1.932   0.873  1.00  0.00           C  
HETATM   24  C18 UNL     1       7.699   1.718   0.684  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.774  -0.614  -1.481  1.00  0.00           C  
HETATM   26  O4  UNL     1      -2.154  -1.700  -2.252  1.00  0.00           O  
HETATM   27  N4  UNL     1      -2.658   0.033  -0.795  1.00  0.00           N  
HETATM   28  C20 UNL     1      -4.069  -0.363  -0.817  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.845   0.559  -1.729  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.821   1.995  -1.339  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.500   2.626  -1.290  1.00  0.00           C  
HETATM   32  O5  UNL     1      -2.769   2.620  -0.269  1.00  0.00           O  
HETATM   33  O6  UNL     1      -3.018   3.267  -2.421  1.00  0.00           O  
HETATM   34  C24 UNL     1      -4.580  -0.412   0.563  1.00  0.00           C  
HETATM   35  O7  UNL     1      -3.912   0.244   1.419  1.00  0.00           O  
HETATM   36  N5  UNL     1      -5.717  -1.105   1.023  1.00  0.00           N  
HETATM   37  C25 UNL     1      -6.587  -1.929   0.228  1.00  0.00           C  
HETATM   38  C26 UNL     1      -7.927  -1.672   0.938  1.00  0.00           C  
HETATM   39  C27 UNL     1      -7.471  -1.934   2.381  1.00  0.00           C  
HETATM   40  C28 UNL     1      -6.188  -1.093   2.393  1.00  0.00           C  
HETATM   41  C29 UNL     1      -6.633   0.274   2.800  1.00  0.00           C  
HETATM   42  O8  UNL     1      -7.071   0.486   3.961  1.00  0.00           O  
HETATM   43  O9  UNL     1      -6.597   1.370   1.955  1.00  0.00           O  
HETATM   44  H1  UNL     1      -0.080   1.657  -4.343  1.00  0.00           H  
HETATM   45  H2  UNL     1      -1.673   1.124  -3.773  1.00  0.00           H  
HETATM   46  H3  UNL     1      -0.539   2.110  -2.695  1.00  0.00           H  
HETATM   47  H4  UNL     1       1.160   0.305  -2.929  1.00  0.00           H  
HETATM   48  H5  UNL     1       0.646  -1.196  -4.597  1.00  0.00           H  
HETATM   49  H6  UNL     1      -1.106  -1.136  -4.309  1.00  0.00           H  
HETATM   50  H7  UNL     1       0.026  -2.020  -3.151  1.00  0.00           H  
HETATM   51  H8  UNL     1      -0.145   0.641  -0.873  1.00  0.00           H  
HETATM   52  H9  UNL     1       1.109  -3.683  -0.048  1.00  0.00           H  
HETATM   53  H10 UNL     1       0.739   0.218   0.999  1.00  0.00           H  
HETATM   54  H11 UNL     1       0.392  -2.513   2.056  1.00  0.00           H  
HETATM   55  H12 UNL     1      -0.196  -0.966   2.707  1.00  0.00           H  
HETATM   56  H13 UNL     1       1.422  -1.185   4.334  1.00  0.00           H  
HETATM   57  H14 UNL     1       2.370  -2.382   3.302  1.00  0.00           H  
HETATM   58  H15 UNL     1       2.249   0.671   3.062  1.00  0.00           H  
HETATM   59  H16 UNL     1       3.628  -0.433   3.330  1.00  0.00           H  
HETATM   60  H17 UNL     1       5.659  -1.468   0.363  1.00  0.00           H  
HETATM   61  H18 UNL     1       6.349   0.329   2.161  1.00  0.00           H  
HETATM   62  H19 UNL     1       5.724  -1.190   2.505  1.00  0.00           H  
HETATM   63  H20 UNL     1       5.586   0.221  -1.353  1.00  0.00           H  
HETATM   64  H21 UNL     1       5.226   1.513  -0.171  1.00  0.00           H  
HETATM   65  H22 UNL     1       7.713  -0.903  -1.381  1.00  0.00           H  
HETATM   66  H23 UNL     1      10.172  -0.586  -1.093  1.00  0.00           H  
HETATM   67  H24 UNL     1      11.859   1.832  -0.240  1.00  0.00           H  
HETATM   68  H25 UNL     1       9.414   2.743   1.519  1.00  0.00           H  
HETATM   69  H26 UNL     1       6.991   2.393   1.196  1.00  0.00           H  
HETATM   70  H27 UNL     1      -2.928  -1.742  -2.870  1.00  0.00           H  
HETATM   71  H28 UNL     1      -4.108  -1.376  -1.246  1.00  0.00           H  
HETATM   72  H29 UNL     1      -5.873   0.237  -1.809  1.00  0.00           H  
HETATM   73  H30 UNL     1      -4.401   0.405  -2.758  1.00  0.00           H  
HETATM   74  H31 UNL     1      -5.271   2.129  -0.321  1.00  0.00           H  
HETATM   75  H32 UNL     1      -5.530   2.531  -2.021  1.00  0.00           H  
HETATM   76  H33 UNL     1      -3.456   4.122  -2.708  1.00  0.00           H  
HETATM   77  H34 UNL     1      -6.682  -1.686  -0.818  1.00  0.00           H  
HETATM   78  H35 UNL     1      -6.398  -3.022   0.406  1.00  0.00           H  
HETATM   79  H36 UNL     1      -8.194  -0.610   0.869  1.00  0.00           H  
HETATM   80  H37 UNL     1      -8.700  -2.369   0.618  1.00  0.00           H  
HETATM   81  H38 UNL     1      -8.199  -1.595   3.116  1.00  0.00           H  
HETATM   82  H39 UNL     1      -7.231  -3.012   2.437  1.00  0.00           H  
HETATM   83  H40 UNL     1      -5.498  -1.541   3.107  1.00  0.00           H  
HETATM   84  H41 UNL     1      -7.426   1.598   1.408  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    4   47
CONECT    3   48   49   50
CONECT    4    5   25   51
CONECT    5    6    6
CONECT    6    7    8
CONECT    7   52
CONECT    8    9   12   53
CONECT    9   10   54   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   17   60
CONECT   16   61   62
CONECT   17   18   63   64
CONECT   18   19   19   24
CONECT   19   20   65
CONECT   20   21   21   66
CONECT   21   22   23
CONECT   22   67
CONECT   23   24   24   68
CONECT   24   69
CONECT   25   26   27   27
CONECT   26   70
CONECT   27   28
CONECT   28   29   34   71
CONECT   29   30   72   73
CONECT   30   31   74   75
CONECT   31   32   32   33
CONECT   33   76
CONECT   34   35   35   36
CONECT   36   37   40
CONECT   37   38   77   78
CONECT   38   39   79   80
CONECT   39   40   81   82
CONECT   40   41   83
CONECT   41   42   42   43
CONECT   43   84
END

HMDB0060144
     RDKit          3D
Neocasomorphin (1-5)
 84 86  0  0  0  0  0  0  0  0999 V2000
   -0.6426    1.3026   -3.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.0966   -2.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304   -1.1218   -3.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -0.2448   -1.4850 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4146   -1.4069   -1.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747   -1.6340   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242   -2.8816    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -0.7397    1.0825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7111   -1.4667    2.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -1.4458    3.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911   -0.3168    2.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887   -0.5727    1.3923 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -0.6640    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -0.9144   -0.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -0.5010    0.6574 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5268   -0.2762    2.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    0.5208   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1872    0.7175   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1131   -0.1112   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4619    0.0764   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9295    1.0940    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3007    1.2465    0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0444    1.9321    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6992    1.7184    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -0.6140   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -1.6997   -2.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582    0.0332   -0.7952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -0.3631   -0.8170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8451    0.5586   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8207    1.9953   -1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    2.6262   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    2.6195   -0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184    3.2670   -2.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800   -0.4119    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125    0.2438    1.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166   -1.1047    1.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5870   -1.9290    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9270   -1.6725    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4715   -1.9343    2.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1882   -1.0925    2.3934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6331    0.2740    2.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0708    0.4864    3.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5967    1.3705    1.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    1.6567   -4.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735    1.1238   -3.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386    2.1104   -2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    0.3055   -2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -1.1965   -4.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -1.1364   -4.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -2.0198   -3.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    0.6412   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -3.6826   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    0.2179    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921   -2.5125    2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956   -0.9657    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221   -1.1852    4.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -2.3816    3.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485    0.6713    3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275   -0.4329    3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6588   -1.4682    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.3291    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237   -1.1903    2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    0.2208   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265    1.5134   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7135   -0.9027   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1725   -0.5860   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8586    1.8317   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4141    2.7434    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9911    2.3928    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282   -1.7419   -2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076   -1.3760   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8733    0.2366   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009    0.4053   -2.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2710    2.1288   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296    2.5307   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563    4.1215   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815   -1.6859   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3979   -3.0217    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1937   -0.6103    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7003   -2.3692    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1989   -1.5949    3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2308   -3.0122    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4982   -1.5414    3.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4259    1.5982    1.4082 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  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
  4 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 28 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 12  8  1  0
 24 18  1  0
 40 36  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  1
  7 52  1  0
  8 53  1  6
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 15 60  1  6
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 19 65  1  0
 20 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 26 70  1  0
 28 71  1  6
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 33 76  1  0
 37 77  1  0
 37 78  1  0
 38 79  1  0
 38 80  1  0
 39 81  1  0
 39 82  1  0
 40 83  1  1
 43 84  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₁N₅O₉

Average Molecular Weight

603.6639

Monoisotopic Molecular Weight

603.290427935

IUPAC Name

(2R)-1-[(2R)-2-{[(2S)-2-({[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(O)=O)C(=O)N1CCC[C@@H]1C(O)=O

InChI Identifier

InChI=1S/C29H41N5O9/c1-16(2)24(26(39)31-20(11-12-23(36)37)28(41)34-14-4-6-22(34)29(42)43)32-25(38)21-5-3-13-33(21)27(40)19(30)15-17-7-9-18(35)10-8-17/h7-10,16,19-22,24,35H,3-6,11-15,30H2,1-2H3,(H,31,39)(H,32,38)(H,36,37)(H,42,43)/t19-,20-,21-,22-,24+/m1/s1

InChI Key

WRNQQFNBEUKAAX-MOGNJTFLSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Proline or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Amino acid
Carboxamide group
Organoheterocyclic compound
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Amine
Primary aliphatic amine
Organopnictogen compound
Organic oxide
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0060144)

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
Water Solubility	0.036 g/L	ALOGPS
logP	-0.86	ALOGPS
logP	-1.2	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	8.02	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	226.65 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	152.49 m³·mol⁻¹	ChemAxon
Polarizability	62.13 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	236.363	31661259
DarkChem	[M-H]-	222.001	31661259
DeepCCS	[M+H]+	228.638	30932474
DeepCCS	[M-H]-	226.774	30932474
DeepCCS	[M-2H]-	260.013	30932474
DeepCCS	[M+Na]+	234.317	30932474
AllCCS	[M+H]+	235.8	32859911
AllCCS	[M+H-H2O]+	234.9	32859911
AllCCS	[M+NH4]+	236.5	32859911
AllCCS	[M+Na]+	236.7	32859911
AllCCS	[M-H]-	225.3	32859911
AllCCS	[M+Na-2H]-	227.9	32859911
AllCCS	[M+HCOO]-	231.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neocasomorphin (1-5)	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(O)=O)C(=O)N1CCC[C@@H]1C(O)=O	4231.7	Standard polar	33892256
Neocasomorphin (1-5)	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(O)=O)C(=O)N1CCC[C@@H]1C(O)=O	4182.0	Standard non polar	33892256
Neocasomorphin (1-5)	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(O)=O)C(=O)N1CCC[C@@H]1C(O)=O	5135.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neocasomorphin (1-5),1TMS,isomer #1	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O	4830.7	Semi standard non polar	33892256
Neocasomorphin (1-5),1TMS,isomer #2	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O	4859.8	Semi standard non polar	33892256
Neocasomorphin (1-5),1TMS,isomer #3	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C	4840.0	Semi standard non polar	33892256
Neocasomorphin (1-5),1TMS,isomer #4	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O	4817.8	Semi standard non polar	33892256
Neocasomorphin (1-5),1TMS,isomer #5	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C	4844.9	Semi standard non polar	33892256
Neocasomorphin (1-5),1TMS,isomer #6	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O	4930.9	Semi standard non polar	33892256
Neocasomorphin (1-5),2TMS,isomer #1	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O	4706.2	Semi standard non polar	33892256
Neocasomorphin (1-5),2TMS,isomer #10	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C	4682.2	Semi standard non polar	33892256
Neocasomorphin (1-5),2TMS,isomer #11	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4706.3	Semi standard non polar	33892256
Neocasomorphin (1-5),2TMS,isomer #12	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C	4792.4	Semi standard non polar	33892256
Neocasomorphin (1-5),2TMS,isomer #13	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C	4690.0	Semi standard non polar	33892256
Neocasomorphin (1-5),2TMS,isomer #14	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O	4772.4	Semi standard non polar	33892256
Neocasomorphin (1-5),2TMS,isomer #15	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C	4785.6	Semi standard non polar	33892256
Neocasomorphin (1-5),2TMS,isomer #16	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O	4940.1	Semi standard non polar	33892256
Neocasomorphin (1-5),2TMS,isomer #2	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C	4687.8	Semi standard non polar	33892256
Neocasomorphin (1-5),2TMS,isomer #3	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O	4658.1	Semi standard non polar	33892256
Neocasomorphin (1-5),2TMS,isomer #4	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C	4685.1	Semi standard non polar	33892256
Neocasomorphin (1-5),2TMS,isomer #5	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O	4765.8	Semi standard non polar	33892256
Neocasomorphin (1-5),2TMS,isomer #6	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C	4717.2	Semi standard non polar	33892256
Neocasomorphin (1-5),2TMS,isomer #7	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O	4712.2	Semi standard non polar	33892256
Neocasomorphin (1-5),2TMS,isomer #8	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C	4736.8	Semi standard non polar	33892256
Neocasomorphin (1-5),2TMS,isomer #9	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O	4818.5	Semi standard non polar	33892256
Neocasomorphin (1-5),3TMS,isomer #1	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C	4609.2	Semi standard non polar	33892256
Neocasomorphin (1-5),3TMS,isomer #10	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C	4663.8	Semi standard non polar	33892256
Neocasomorphin (1-5),3TMS,isomer #11	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O	4765.8	Semi standard non polar	33892256
Neocasomorphin (1-5),3TMS,isomer #12	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C	4610.9	Semi standard non polar	33892256
Neocasomorphin (1-5),3TMS,isomer #13	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4628.2	Semi standard non polar	33892256
Neocasomorphin (1-5),3TMS,isomer #14	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C	4702.3	Semi standard non polar	33892256
Neocasomorphin (1-5),3TMS,isomer #15	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C	4649.7	Semi standard non polar	33892256
Neocasomorphin (1-5),3TMS,isomer #16	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O	4714.1	Semi standard non polar	33892256
Neocasomorphin (1-5),3TMS,isomer #17	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C	4728.2	Semi standard non polar	33892256
Neocasomorphin (1-5),3TMS,isomer #18	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O	4831.5	Semi standard non polar	33892256
Neocasomorphin (1-5),3TMS,isomer #19	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4576.5	Semi standard non polar	33892256
Neocasomorphin (1-5),3TMS,isomer #2	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O	4601.5	Semi standard non polar	33892256
Neocasomorphin (1-5),3TMS,isomer #20	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C	4666.3	Semi standard non polar	33892256
Neocasomorphin (1-5),3TMS,isomer #21	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4683.0	Semi standard non polar	33892256
Neocasomorphin (1-5),3TMS,isomer #22	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C	4796.6	Semi standard non polar	33892256
Neocasomorphin (1-5),3TMS,isomer #23	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C	4677.4	Semi standard non polar	33892256
Neocasomorphin (1-5),3TMS,isomer #24	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O	4785.9	Semi standard non polar	33892256
Neocasomorphin (1-5),3TMS,isomer #25	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C	4808.7	Semi standard non polar	33892256
Neocasomorphin (1-5),3TMS,isomer #3	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C	4632.3	Semi standard non polar	33892256
Neocasomorphin (1-5),3TMS,isomer #4	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O	4696.6	Semi standard non polar	33892256
Neocasomorphin (1-5),3TMS,isomer #5	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C	4560.0	Semi standard non polar	33892256
Neocasomorphin (1-5),3TMS,isomer #6	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4564.4	Semi standard non polar	33892256
Neocasomorphin (1-5),3TMS,isomer #7	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C	4677.6	Semi standard non polar	33892256
Neocasomorphin (1-5),3TMS,isomer #8	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C	4562.6	Semi standard non polar	33892256
Neocasomorphin (1-5),3TMS,isomer #9	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O	4651.4	Semi standard non polar	33892256
Neocasomorphin (1-5),4TMS,isomer #1	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C	4533.3	Semi standard non polar	33892256
Neocasomorphin (1-5),4TMS,isomer #10	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4591.0	Semi standard non polar	33892256
Neocasomorphin (1-5),4TMS,isomer #11	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C	4719.0	Semi standard non polar	33892256
Neocasomorphin (1-5),4TMS,isomer #12	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C	4569.8	Semi standard non polar	33892256
Neocasomorphin (1-5),4TMS,isomer #13	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O	4676.9	Semi standard non polar	33892256
Neocasomorphin (1-5),4TMS,isomer #14	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C	4688.9	Semi standard non polar	33892256
Neocasomorphin (1-5),4TMS,isomer #15	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4542.1	Semi standard non polar	33892256
Neocasomorphin (1-5),4TMS,isomer #16	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C	4625.7	Semi standard non polar	33892256
Neocasomorphin (1-5),4TMS,isomer #17	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4636.0	Semi standard non polar	33892256
Neocasomorphin (1-5),4TMS,isomer #18	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C	4742.4	Semi standard non polar	33892256
Neocasomorphin (1-5),4TMS,isomer #19	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C	4654.6	Semi standard non polar	33892256
Neocasomorphin (1-5),4TMS,isomer #2	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4524.8	Semi standard non polar	33892256
Neocasomorphin (1-5),4TMS,isomer #20	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O	4752.9	Semi standard non polar	33892256
Neocasomorphin (1-5),4TMS,isomer #21	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C	4765.4	Semi standard non polar	33892256
Neocasomorphin (1-5),4TMS,isomer #22	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4575.3	Semi standard non polar	33892256
Neocasomorphin (1-5),4TMS,isomer #23	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C	4705.4	Semi standard non polar	33892256
Neocasomorphin (1-5),4TMS,isomer #24	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4713.9	Semi standard non polar	33892256
Neocasomorphin (1-5),4TMS,isomer #25	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C	4716.2	Semi standard non polar	33892256
Neocasomorphin (1-5),4TMS,isomer #3	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C	4636.3	Semi standard non polar	33892256
Neocasomorphin (1-5),4TMS,isomer #4	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C	4549.3	Semi standard non polar	33892256
Neocasomorphin (1-5),4TMS,isomer #5	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O	4620.4	Semi standard non polar	33892256
Neocasomorphin (1-5),4TMS,isomer #6	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C	4641.7	Semi standard non polar	33892256
Neocasomorphin (1-5),4TMS,isomer #7	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O	4725.4	Semi standard non polar	33892256
Neocasomorphin (1-5),4TMS,isomer #8	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4470.8	Semi standard non polar	33892256
Neocasomorphin (1-5),4TMS,isomer #9	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C	4593.0	Semi standard non polar	33892256
Neocasomorphin (1-5),1TBDMS,isomer #1	CC(C)[C@H](N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O	5035.3	Semi standard non polar	33892256
Neocasomorphin (1-5),1TBDMS,isomer #2	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O	5061.2	Semi standard non polar	33892256
Neocasomorphin (1-5),1TBDMS,isomer #3	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	5054.4	Semi standard non polar	33892256
Neocasomorphin (1-5),1TBDMS,isomer #4	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O	5041.5	Semi standard non polar	33892256
Neocasomorphin (1-5),1TBDMS,isomer #5	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C(C)(C)C	5067.6	Semi standard non polar	33892256
Neocasomorphin (1-5),1TBDMS,isomer #6	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O	5098.8	Semi standard non polar	33892256
Neocasomorphin (1-5),2TBDMS,isomer #1	CC(C)[C@H](N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O	5094.3	Semi standard non polar	33892256
Neocasomorphin (1-5),2TBDMS,isomer #10	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	5068.0	Semi standard non polar	33892256
Neocasomorphin (1-5),2TBDMS,isomer #11	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5069.2	Semi standard non polar	33892256
Neocasomorphin (1-5),2TBDMS,isomer #12	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	5120.3	Semi standard non polar	33892256
Neocasomorphin (1-5),2TBDMS,isomer #13	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C(C)(C)C	5090.2	Semi standard non polar	33892256
Neocasomorphin (1-5),2TBDMS,isomer #14	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O	5121.3	Semi standard non polar	33892256
Neocasomorphin (1-5),2TBDMS,isomer #15	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C(C)(C)C	5129.8	Semi standard non polar	33892256
Neocasomorphin (1-5),2TBDMS,isomer #16	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O	5278.5	Semi standard non polar	33892256
Neocasomorphin (1-5),2TBDMS,isomer #2	CC(C)[C@H](N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	5074.6	Semi standard non polar	33892256
Neocasomorphin (1-5),2TBDMS,isomer #3	CC(C)[C@H](N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O	5046.3	Semi standard non polar	33892256
Neocasomorphin (1-5),2TBDMS,isomer #4	CC(C)[C@H](N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C(C)(C)C	5057.4	Semi standard non polar	33892256
Neocasomorphin (1-5),2TBDMS,isomer #5	CC(C)[C@H](N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O	5099.2	Semi standard non polar	33892256
Neocasomorphin (1-5),2TBDMS,isomer #6	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O)O[Si](C)(C)C(C)(C)C	5112.6	Semi standard non polar	33892256
Neocasomorphin (1-5),2TBDMS,isomer #7	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O	5129.0	Semi standard non polar	33892256
Neocasomorphin (1-5),2TBDMS,isomer #8	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O[Si](C)(C)C(C)(C)C	5135.0	Semi standard non polar	33892256
Neocasomorphin (1-5),2TBDMS,isomer #9	CC(C)[C@H](N=C(O)[C@H]1CCCN1C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(O)=N[C@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O	5173.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1910210000-99233b5213a90f9d184b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (1 TMS) - 70eV, Positive	splash10-000i-2900022000-0f19a63f32877f3adee6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin (1-5) GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	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 - Neocasomorphin (1-5) 10V, Positive-QTOF	splash10-000i-0234191000-895c266a1c70df48bc22	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocasomorphin (1-5) 20V, Positive-QTOF	splash10-007x-3973100000-3bca21adafa870bf3bb4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocasomorphin (1-5) 40V, Positive-QTOF	splash10-01bi-5920000000-13020b3bc6a3c77f4d74	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocasomorphin (1-5) 10V, Negative-QTOF	splash10-0zgi-0012094000-f43bb3311765dfef3be3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocasomorphin (1-5) 20V, Negative-QTOF	splash10-01x3-3455390000-33e08ddb8a6850f457f6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocasomorphin (1-5) 40V, Negative-QTOF	splash10-03dl-8965020000-88244f2eb84a3fe6ccfe	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocasomorphin (1-5) 10V, Positive-QTOF	splash10-0gw0-0891004000-45b7cb04b89203eefd39	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocasomorphin (1-5) 20V, Positive-QTOF	splash10-000i-1941001000-008b0542275f30c6ed00	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocasomorphin (1-5) 40V, Positive-QTOF	splash10-00dj-6900000000-a51c5d2ca887be262e74	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocasomorphin (1-5) 10V, Negative-QTOF	splash10-0udi-0141129000-15094878fcfb5d9d4d66	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocasomorphin (1-5) 20V, Negative-QTOF	splash10-0il0-1779445000-cf193b122ebf28440a98	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocasomorphin (1-5) 40V, Negative-QTOF	splash10-03xr-2922100000-05cef9b65f34afb10e36	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769848

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

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]

Showing metabocard for Neocasomorphin (1-5) (HMDB0060144)

MOL for HMDB0060144 (Neocasomorphin (1-5))

3D MOL for HMDB0060144 (Neocasomorphin (1-5))

3D SDF for HMDB0060144 (Neocasomorphin (1-5))

3D-SDF for HMDB0060144 (Neocasomorphin (1-5))

PDB for HMDB0060144 (Neocasomorphin (1-5))

3D PDB for HMDB0060144 (Neocasomorphin (1-5))

SMILES for HMDB0060144 (Neocasomorphin (1-5))

INCHI for HMDB0060144 (Neocasomorphin (1-5))

Structure for HMDB0060144 (Neocasomorphin (1-5))

3D Structure for HMDB0060144 (Neocasomorphin (1-5))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra