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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 21:00:10 UTC

Update Date

2022-03-07 03:17:40 UTC

HMDB ID

HMDB0060164

Secondary Accession Numbers

HMDB60164

Metabolite Identification

Common Name

Neocasomorphin

Description

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

Structure

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


  Mrv1652305042018252D          

 51 53  0  0  0  0            999 V2000
 9997.430210001.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.145710000.6766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.430210001.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.859110001.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1457 9999.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.572610000.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8653 9999.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.064610002.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.286010001.0875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.5726 9999.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8653 9998.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.778110002.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.351110002.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.999610000.6766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.286010001.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1519 9998.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5788 9998.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.778110003.2410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.712510001.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.999610002.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.572610002.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.491510003.6509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.064610003.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.712510001.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.205010003.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.491510004.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.353210003.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.064610004.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.916410003.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.106910002.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.821610002.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.394210002.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.536310002.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.821610003.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10007.391010003.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.047410001.1708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.379910000.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6348 9999.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4599 9999.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.714910000.6857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.090810001.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.423310000.6857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.6783 9999.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5034 9999.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.758310000.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.677510003.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.963010003.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.248310003.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.248310002.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.962910002.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.677610002.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  1  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 18 12  1  6  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 25 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 46  1  0  0  0  0
 41 42  1  0  0  0  0
 41 45  1  0  0  0  0
 42 19  1  1  0  0  0
 41 30  1  0  0  0  0
 36 40  1  0  0  0  0
 39 40  1  0  0  0  0
  1 40  1  0  0  0  0
 36  8  1  1  0  0  0
 33 49  1  0  0  0  0
 46 35  1  0  0  0  0
M  END

HMDB0060164
     RDKit          3D
Neocasomorphin
103105  0  0  0  0  0  0  0  0999 V2000
   -9.2989    2.0541   -2.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6821    2.0248   -0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5496    0.6903   -0.2627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9892    0.8911    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2443    0.0212   -0.3689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1361    0.7923    0.1428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7890    0.4084    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4461   -0.7056   -0.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7273    1.2807    0.7566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1915    2.7009    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242    3.4821    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547    2.6330   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624    1.2908    0.1174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349    0.2188   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534   -0.9232    0.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203    0.2268   -0.6829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1221    0.1060   -2.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314    1.1720   -2.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165    2.5102   -2.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    2.6316   -2.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815    3.6506   -3.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -0.9079   -0.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872   -0.7094    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    0.4510    0.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -1.8951    1.1972 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5681   -1.5695    2.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791   -1.6312    1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711   -1.9479    0.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207   -1.3447    2.2731 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8134   -0.4744    3.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2376   -0.4529    4.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160   -1.0596    2.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302   -0.8097    1.7791 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238   -0.1525    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9515    0.2861    0.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444    0.1308   -0.6263 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7228    1.3052   -1.2448 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4106   -1.0019   -1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940   -1.0316   -1.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032   -1.8229   -0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0626   -1.8496   -1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6797   -1.1047   -2.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0599   -1.1726   -2.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -0.3343   -2.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993   -0.2897   -2.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2052   -2.1138    3.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9472   -0.1853   -2.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9446   -1.2881   -2.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7509    2.9591   -2.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3310   -2.3725    2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996   -0.9228    4.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3088   -1.0806    4.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 16 70  1  1
 17 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 21 75  1  0
 22 76  1  0
 25 77  1  6
 26 78  1  0
 29 79  1  1
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 36 86  1  1
 37 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 40 91  1  0
 41 92  1  0
 43 93  1  0
 44 94  1  0
 45 95  1  0
 46 96  1  0
 47 97  1  0
 47 98  1  0
 47 99  1  0
 48100  1  0
 48101  1  0
 48102  1  0
 51103  1  0
M  END


  Mrv1652305042018252D          

 51 53  0  0  0  0            999 V2000
 9997.430210001.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.145710000.6766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 9998.859110001.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1457 9999.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.572610000.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8653 9999.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.064610002.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.286010001.0875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.5726 9999.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8653 9998.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.778110002.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.351110002.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.999610000.6766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.286010001.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1519 9998.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5788 9998.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.778110003.2410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.712510001.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.999610002.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.572610002.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.491510003.6509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.064610003.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.712510001.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.205010003.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.491510004.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.353210003.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.064610004.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.916410003.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.106910002.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.821610002.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.394210002.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.536310002.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.821610003.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10007.391010003.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.047410001.1708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.379910000.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6348 9999.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4599 9999.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.714910000.6857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.090810001.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.423310000.6857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.6783 9999.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5034 9999.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.758310000.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.677510003.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.963010003.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.248310003.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.248310002.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.962910002.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.677610002.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  1  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 18 12  1  6  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 25 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 46  1  0  0  0  0
 41 42  1  0  0  0  0
 41 45  1  0  0  0  0
 42 19  1  1  0  0  0
 41 30  1  0  0  0  0
 36 40  1  0  0  0  0
 39 40  1  0  0  0  0
  1 40  1  0  0  0  0
 36  8  1  1  0  0  0
 33 49  1  0  0  0  0
 46 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060164

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H52N6O10/c1-5-20(4)29(35(50)51)39-31(46)26-9-7-17-41(26)34(49)24(14-15-27(43)44)37-32(47)28(19(2)3)38-30(45)25-8-6-16-40(25)33(48)23(36)18-21-10-12-22(42)13-11-21/h10-13,19-20,23-26,28-29,42H,5-9,14-18,36H2,1-4H3,(H,37,47)(H,38,45)(H,39,46)(H,43,44)(H,50,51)/t20-,23-,24-,25-,26-,28-,29-/m0/s1

> <INCHI_KEY>
OFSHRWCWYJBWJP-NMVUUJPQSA-N

> <FORMULA>
C35H52N6O10

> <MOLECULAR_WEIGHT>
716.833

> <EXACT_MASS>
716.374491898

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
73.77431627152481

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-5-[(2S)-2-{[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl}pyrrolidin-1-yl]-5-oxopentanoic acid

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-2.066018905664617

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.061011878197172

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4282382400917326

> <JCHEM_PKA_STRONGEST_BASIC>
7.7200177446842835

> <JCHEM_POLAR_SURFACE_AREA>
248.77

> <JCHEM_REFRACTIVITY>
182.3449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-5-[(2S)-2-{[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl}pyrrolidin-1-yl]-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060164
     RDKit          3D
Neocasomorphin
103105  0  0  0  0  0  0  0  0999 V2000
   -9.2989    2.0541   -2.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6821    2.0248   -0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5496    0.6903   -0.2627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9892    0.8911    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2443    0.0212   -0.3689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1361    0.7923    0.1428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7890    0.4084    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4461   -0.7056   -0.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7273    1.2807    0.7566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1915    2.7009    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242    3.4821    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547    2.6330   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624    1.2908    0.1174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349    0.2188   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534   -0.9232    0.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203    0.2268   -0.6829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1221    0.1060   -2.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314    1.1720   -2.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165    2.5102   -2.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    2.6316   -2.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815    3.6506   -3.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -0.9079   -0.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872   -0.7094    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    0.4510    0.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -1.8951    1.1972 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5681   -1.5695    2.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791   -1.6312    1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711   -1.9479    0.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207   -1.3447    2.2731 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8134   -0.4744    3.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2376   -0.4529    4.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160   -1.0596    2.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302   -0.8097    1.7791 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238   -0.1525    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9515    0.2861    0.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444    0.1308   -0.6263 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7228    1.3052   -1.2448 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4106   -1.0019   -1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940   -1.0316   -1.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032   -1.8229   -0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0626   -1.8496   -1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6797   -1.1047   -2.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0599   -1.1726   -2.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -0.3343   -2.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993   -0.2897   -2.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -2.8227    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -4.0760    2.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052   -2.1138    3.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0004   -0.4826   -1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9472   -0.1853   -2.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9446   -1.2881   -2.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2026    2.2031   -2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7509    2.9591   -2.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6804    1.2034   -2.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7917    2.2618   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2227    2.8424   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3851    0.0479   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1833    1.5084    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0207   -0.0534    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9772    1.3477    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2865   -0.9793    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3838    1.7612    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5730    0.9476    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9135    2.9972    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6777    2.9038    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923    4.5208    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    3.4866    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560    2.8148   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568    2.8794   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560    1.1568   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078   -0.9050   -2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    0.0975   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    1.2235   -2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    0.9348   -4.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668    3.9193   -3.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643   -1.8669   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -2.3802    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -1.2832    2.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310   -2.3725    2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996   -0.9228    4.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687    0.5414    3.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088   -1.0806    4.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103    0.5772    4.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799   -0.5744    2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545   -2.1550    3.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025    0.3786   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063    1.5763   -2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345    2.1189   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -0.8047   -2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268   -1.9920   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2261   -2.4180   -0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7059   -2.4504   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6344   -0.5148   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3256    0.2573   -3.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3607   -1.2098    3.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199   -2.7943    3.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6234   -1.7768   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-20         0                                  
HETATM    1  C   UNK     0    8661.8708668.697   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8663.2058667.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8661.8708670.233   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0    8664.5378668.697   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0    8663.2058666.392   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8665.8698667.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8664.5488665.644   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8659.3218670.406   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8667.2018668.697   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8665.8698666.392   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8664.5488664.106   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0    8660.6528671.179   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0    8657.9898671.179   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0    8668.5338667.930   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0    8667.2018670.233   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8663.2178663.339   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8665.8808663.339   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0    8660.6528672.717   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8669.8638668.697   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8668.5338671.006   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8665.8698671.006   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8661.9848673.482   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8659.3218673.482   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0    8669.8638670.233   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0    8663.3168672.717   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8661.9848675.019   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0    8657.9938672.717   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0    8659.3218675.019   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0    8664.6448673.482   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8672.4668670.406   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8673.8008671.179   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0    8671.1368671.179   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0    8675.1348670.406   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0    8673.8008672.717   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0    8680.4638673.482   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0    8659.2888668.852   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8658.0428667.947   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8658.5188666.482   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8660.0598666.482   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0    8660.5348667.947   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0    8672.4368668.852   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0    8671.1908667.947   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    8671.6668666.482   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    8673.2068666.482   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0    8673.6828667.947   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0    8679.1318672.717   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0    8677.7988673.487   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    8676.4648672.716   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0    8676.4648671.176   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0    8677.7978670.406   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0    8679.1328671.176   0.000  0.00  0.00           C+0
CONECT    1    2    3   40                                                  
CONECT    2    1    4    5                                                  
CONECT    3    1                                                            
CONECT    4    2    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4    9   10                                                  
CONECT    7    5   11                                                       
CONECT    8   12   13   36                                                  
CONECT    9    6   14   15                                                  
CONECT   10    6                                                            
CONECT   11    7   16   17                                                  
CONECT   12    8   18                                                       
CONECT   13    8                                                            
CONECT   14    9   19                                                       
CONECT   15    9   20   21                                                  
CONECT   16   11                                                            
CONECT   17   11                                                            
CONECT   18   12   22   23                                                  
CONECT   19   14   24   42                                                  
CONECT   20   15                                                            
CONECT   21   15                                                            
CONECT   22   18   25   26                                                  
CONECT   23   18   27   28                                                  
CONECT   24   19                                                            
CONECT   25   22   29                                                       
CONECT   26   22                                                            
CONECT   27   23                                                            
CONECT   28   23                                                            
CONECT   29   25                                                            
CONECT   30   31   32   41                                                  
CONECT   31   30   33   34                                                  
CONECT   32   30                                                            
CONECT   33   31   49                                                       
CONECT   34   31                                                            
CONECT   35   46                                                            
CONECT   36   37   40    8                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   36   39    1                                                  
CONECT   41   42   45   30                                                  
CONECT   42   43   41   19                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   41                                                       
CONECT   46   47   51   35                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   33                                                  
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

COMPND    HMDB0060164
HETATM    1  C1  UNL     1      -9.299   2.054  -2.371  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.682   2.025  -0.944  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.550   0.690  -0.263  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.989   0.891   1.198  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.244   0.021  -0.369  1.00  0.00           C  
HETATM    6  N1  UNL     1      -7.136   0.792   0.143  1.00  0.00           N  
HETATM    7  C6  UNL     1      -5.789   0.408   0.187  1.00  0.00           C  
HETATM    8  O1  UNL     1      -5.446  -0.706  -0.263  1.00  0.00           O  
HETATM    9  C7  UNL     1      -4.727   1.281   0.757  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.192   2.701   0.886  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.924   3.482   0.694  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.155   2.633  -0.321  1.00  0.00           C  
HETATM   13  N2  UNL     1      -3.462   1.291   0.117  1.00  0.00           N  
HETATM   14  C11 UNL     1      -2.535   0.219  -0.081  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.953  -0.923   0.357  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.220   0.227  -0.683  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.122   0.106  -2.172  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.731   1.172  -2.996  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.116   2.510  -2.836  1.00  0.00           C  
HETATM   20  O3  UNL     1      -0.093   2.632  -2.083  1.00  0.00           O  
HETATM   21  O4  UNL     1      -1.581   3.651  -3.453  1.00  0.00           O  
HETATM   22  N3  UNL     1      -0.445  -0.908  -0.109  1.00  0.00           N  
HETATM   23  C16 UNL     1       0.687  -0.709   0.698  1.00  0.00           C  
HETATM   24  O5  UNL     1       1.046   0.451   0.966  1.00  0.00           O  
HETATM   25  C17 UNL     1       1.424  -1.895   1.197  1.00  0.00           C  
HETATM   26  N4  UNL     1       2.568  -1.569   2.014  1.00  0.00           N  
HETATM   27  C18 UNL     1       3.879  -1.631   1.475  1.00  0.00           C  
HETATM   28  O6  UNL     1       3.971  -1.948   0.276  1.00  0.00           O  
HETATM   29  C19 UNL     1       5.021  -1.345   2.273  1.00  0.00           C  
HETATM   30  C20 UNL     1       4.813  -0.474   3.499  1.00  0.00           C  
HETATM   31  C21 UNL     1       6.238  -0.453   4.048  1.00  0.00           C  
HETATM   32  C22 UNL     1       7.116  -1.060   2.952  1.00  0.00           C  
HETATM   33  N5  UNL     1       6.230  -0.810   1.779  1.00  0.00           N  
HETATM   34  C23 UNL     1       6.724  -0.153   0.628  1.00  0.00           C  
HETATM   35  O7  UNL     1       7.952   0.286   0.636  1.00  0.00           O  
HETATM   36  C24 UNL     1       6.044   0.131  -0.626  1.00  0.00           C  
HETATM   37  N6  UNL     1       6.723   1.305  -1.245  1.00  0.00           N  
HETATM   38  C25 UNL     1       6.411  -1.002  -1.605  1.00  0.00           C  
HETATM   39  C26 UNL     1       7.894  -1.032  -1.813  1.00  0.00           C  
HETATM   40  C27 UNL     1       8.703  -1.823  -0.997  1.00  0.00           C  
HETATM   41  C28 UNL     1      10.063  -1.850  -1.194  1.00  0.00           C  
HETATM   42  C29 UNL     1      10.680  -1.105  -2.196  1.00  0.00           C  
HETATM   43  O8  UNL     1      12.060  -1.173  -2.349  1.00  0.00           O  
HETATM   44  C30 UNL     1       9.874  -0.334  -2.984  1.00  0.00           C  
HETATM   45  C31 UNL     1       8.499  -0.290  -2.808  1.00  0.00           C  
HETATM   46  C32 UNL     1       0.479  -2.823   1.872  1.00  0.00           C  
HETATM   47  C33 UNL     1       1.169  -4.076   2.395  1.00  0.00           C  
HETATM   48  C34 UNL     1      -0.205  -2.114   3.031  1.00  0.00           C  
HETATM   49  C35 UNL     1      -8.000  -0.483  -1.765  1.00  0.00           C  
HETATM   50  O9  UNL     1      -6.947  -0.185  -2.351  1.00  0.00           O  
HETATM   51  O10 UNL     1      -8.945  -1.288  -2.403  1.00  0.00           O  
HETATM   52  H1  UNL     1      -8.203   2.203  -2.439  1.00  0.00           H  
HETATM   53  H2  UNL     1      -9.751   2.959  -2.905  1.00  0.00           H  
HETATM   54  H3  UNL     1      -9.680   1.203  -2.958  1.00  0.00           H  
HETATM   55  H4  UNL     1     -10.792   2.262  -0.906  1.00  0.00           H  
HETATM   56  H5  UNL     1      -9.223   2.842  -0.338  1.00  0.00           H  
HETATM   57  H6  UNL     1     -10.385   0.048  -0.683  1.00  0.00           H  
HETATM   58  H7  UNL     1      -9.183   1.508   1.702  1.00  0.00           H  
HETATM   59  H8  UNL     1     -10.021  -0.053   1.759  1.00  0.00           H  
HETATM   60  H9  UNL     1     -10.977   1.348   1.256  1.00  0.00           H  
HETATM   61  H10 UNL     1      -8.287  -0.979   0.197  1.00  0.00           H  
HETATM   62  H11 UNL     1      -7.384   1.761   0.533  1.00  0.00           H  
HETATM   63  H12 UNL     1      -4.573   0.948   1.859  1.00  0.00           H  
HETATM   64  H13 UNL     1      -5.914   2.997   0.072  1.00  0.00           H  
HETATM   65  H14 UNL     1      -5.678   2.904   1.861  1.00  0.00           H  
HETATM   66  H15 UNL     1      -4.092   4.521   0.335  1.00  0.00           H  
HETATM   67  H16 UNL     1      -3.345   3.487   1.626  1.00  0.00           H  
HETATM   68  H17 UNL     1      -2.056   2.815  -0.135  1.00  0.00           H  
HETATM   69  H18 UNL     1      -3.457   2.879  -1.337  1.00  0.00           H  
HETATM   70  H19 UNL     1      -0.656   1.157  -0.380  1.00  0.00           H  
HETATM   71  H20 UNL     1      -1.508  -0.905  -2.521  1.00  0.00           H  
HETATM   72  H21 UNL     1      -0.011   0.097  -2.443  1.00  0.00           H  
HETATM   73  H22 UNL     1      -2.856   1.223  -2.885  1.00  0.00           H  
HETATM   74  H23 UNL     1      -1.604   0.935  -4.108  1.00  0.00           H  
HETATM   75  H24 UNL     1      -2.567   3.919  -3.348  1.00  0.00           H  
HETATM   76  H25 UNL     1      -0.764  -1.867  -0.327  1.00  0.00           H  
HETATM   77  H26 UNL     1       1.794  -2.380   0.229  1.00  0.00           H  
HETATM   78  H27 UNL     1       2.431  -1.283   2.994  1.00  0.00           H  
HETATM   79  H28 UNL     1       5.331  -2.373   2.739  1.00  0.00           H  
HETATM   80  H29 UNL     1       4.100  -0.923   4.210  1.00  0.00           H  
HETATM   81  H30 UNL     1       4.569   0.541   3.156  1.00  0.00           H  
HETATM   82  H31 UNL     1       6.309  -1.081   4.961  1.00  0.00           H  
HETATM   83  H32 UNL     1       6.610   0.577   4.198  1.00  0.00           H  
HETATM   84  H33 UNL     1       8.080  -0.574   2.854  1.00  0.00           H  
HETATM   85  H34 UNL     1       7.154  -2.155   3.043  1.00  0.00           H  
HETATM   86  H35 UNL     1       5.002   0.379  -0.628  1.00  0.00           H  
HETATM   87  H36 UNL     1       6.206   1.576  -2.114  1.00  0.00           H  
HETATM   88  H37 UNL     1       6.735   2.119  -0.591  1.00  0.00           H  
HETATM   89  H38 UNL     1       5.937  -0.805  -2.583  1.00  0.00           H  
HETATM   90  H39 UNL     1       6.127  -1.992  -1.207  1.00  0.00           H  
HETATM   91  H40 UNL     1       8.226  -2.418  -0.197  1.00  0.00           H  
HETATM   92  H41 UNL     1      10.706  -2.450  -0.571  1.00  0.00           H  
HETATM   93  H42 UNL     1      12.634  -0.515  -1.848  1.00  0.00           H  
HETATM   94  H43 UNL     1      10.326   0.257  -3.772  1.00  0.00           H  
HETATM   95  H44 UNL     1       7.895   0.318  -3.433  1.00  0.00           H  
HETATM   96  H45 UNL     1      -0.299  -3.153   1.163  1.00  0.00           H  
HETATM   97  H46 UNL     1       1.573  -3.782   3.410  1.00  0.00           H  
HETATM   98  H47 UNL     1       0.400  -4.847   2.480  1.00  0.00           H  
HETATM   99  H48 UNL     1       1.992  -4.322   1.698  1.00  0.00           H  
HETATM  100  H49 UNL     1      -1.267  -1.947   2.815  1.00  0.00           H  
HETATM  101  H50 UNL     1       0.361  -1.210   3.252  1.00  0.00           H  
HETATM  102  H51 UNL     1      -0.120  -2.794   3.911  1.00  0.00           H  
HETATM  103  H52 UNL     1      -9.623  -1.777  -1.801  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4    5   57
CONECT    4   58   59   60
CONECT    5    6   49   61
CONECT    6    7   62
CONECT    7    8    8    9
CONECT    9   10   13   63
CONECT   10   11   64   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   22   70
CONECT   17   18   71   72
CONECT   18   19   73   74
CONECT   19   20   20   21
CONECT   21   75
CONECT   22   23   76
CONECT   23   24   24   25
CONECT   25   26   46   77
CONECT   26   27   78
CONECT   27   28   28   29
CONECT   29   30   33   79
CONECT   30   31   80   81
CONECT   31   32   82   83
CONECT   32   33   84   85
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37   38   86
CONECT   37   87   88
CONECT   38   39   89   90
CONECT   39   40   40   45
CONECT   40   41   91
CONECT   41   42   42   92
CONECT   42   43   44
CONECT   43   93
CONECT   44   45   45   94
CONECT   45   95
CONECT   46   47   48   96
CONECT   47   97   98   99
CONECT   48  100  101  102
CONECT   49   50   50   51
CONECT   51  103
END

HMDB0060164
     RDKit          3D
Neocasomorphin
103105  0  0  0  0  0  0  0  0999 V2000
   -9.2989    2.0541   -2.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6821    2.0248   -0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5496    0.6903   -0.2627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9892    0.8911    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2443    0.0212   -0.3689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1361    0.7923    0.1428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7890    0.4084    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4461   -0.7056   -0.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7273    1.2807    0.7566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1915    2.7009    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242    3.4821    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547    2.6330   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624    1.2908    0.1174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349    0.2188   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534   -0.9232    0.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203    0.2268   -0.6829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1221    0.1060   -2.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314    1.1720   -2.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165    2.5102   -2.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    2.6316   -2.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815    3.6506   -3.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -0.9079   -0.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872   -0.7094    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    0.4510    0.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -1.8951    1.1972 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5681   -1.5695    2.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791   -1.6312    1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711   -1.9479    0.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207   -1.3447    2.2731 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8134   -0.4744    3.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2376   -0.4529    4.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160   -1.0596    2.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302   -0.8097    1.7791 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238   -0.1525    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9515    0.2861    0.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444    0.1308   -0.6263 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7228    1.3052   -1.2448 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4106   -1.0019   -1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940   -1.0316   -1.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032   -1.8229   -0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0626   -1.8496   -1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6797   -1.1047   -2.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0599   -1.1726   -2.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -0.3343   -2.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993   -0.2897   -2.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -2.8227    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -4.0760    2.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052   -2.1138    3.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0004   -0.4826   -1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9472   -0.1853   -2.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9446   -1.2881   -2.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2026    2.2031   -2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7509    2.9591   -2.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6804    1.2034   -2.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7917    2.2618   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2227    2.8424   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3851    0.0479   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1833    1.5084    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0207   -0.0534    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9772    1.3477    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2865   -0.9793    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3838    1.7612    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5730    0.9476    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9135    2.9972    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6777    2.9038    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923    4.5208    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    3.4866    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560    2.8148   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568    2.8794   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560    1.1568   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078   -0.9050   -2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    0.0975   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    1.2235   -2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    0.9348   -4.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668    3.9193   -3.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643   -1.8669   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -2.3802    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -1.2832    2.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310   -2.3725    2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996   -0.9228    4.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687    0.5414    3.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088   -1.0806    4.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103    0.5772    4.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799   -0.5744    2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545   -2.1550    3.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025    0.3786   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063    1.5763   -2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345    2.1189   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -0.8047   -2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268   -1.9920   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2261   -2.4180   -0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7059   -2.4504   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6344   -0.5148   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3256    0.2573   -3.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8955    0.3184   -3.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -3.1533    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729   -3.7818    3.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999   -4.8468    2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922   -4.3216    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -1.9469    2.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -1.2098    3.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199   -2.7943    3.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6234   -1.7768   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 25 46  1  0
 46 47  1  0
 46 48  1  0
  5 49  1  0
 49 50  2  0
 49 51  1  0
 13  9  1  0
 33 29  1  0
 45 39  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  6
  4 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  1
  6 62  1  0
  9 63  1  1
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 16 70  1  1
 17 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 21 75  1  0
 22 76  1  0
 25 77  1  6
 26 78  1  0
 29 79  1  1
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 36 86  1  1
 37 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 40 91  1  0
 41 92  1  0
 43 93  1  0
 44 94  1  0
 45 95  1  0
 46 96  1  0
 47 97  1  0
 47 98  1  0
 47 99  1  0
 48100  1  0
 48101  1  0
 48102  1  0
 51103  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(4S)-4-{[(2S)-2-({[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-5-[(2S)-2-{[(1S,2S)-1-carboxy-2-methylbutyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-5-oxopentanoate	Generator
L-Tyrosyl-L-prolyl-L-valyl-L-alpha-glutamyl-L-prolyl-L-isoleucine	HMDB
L-Tyrosyl-L-prolyl-L-valyl-L-α-glutamyl-L-prolyl-L-isoleucine	HMDB
Neocasomorphin	HMDB

Chemical Formula

C₃₅H₅₂N₆O₁₀

Average Molecular Weight

716.833

Monoisotopic Molecular Weight

716.374491898

IUPAC Name

(4S)-4-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-5-[(2S)-2-{[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl}pyrrolidin-1-yl]-5-oxopentanoic acid

Traditional Name

CAS Registry Number

444667-24-7

SMILES

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

InChI Identifier

InChI=1S/C35H52N6O10/c1-5-20(4)29(35(50)51)39-31(46)26-9-7-17-41(26)34(49)24(14-15-27(43)44)37-32(47)28(19(2)3)38-30(45)25-8-6-16-40(25)33(48)23(36)18-21-10-12-22(42)13-11-21/h10-13,19-20,23-26,28-29,42H,5-9,14-18,36H2,1-4H3,(H,37,47)(H,38,45)(H,39,46)(H,43,44)(H,50,51)/t20-,23-,24-,25-,26-,28-,29-/m0/s1

InChI Key

OFSHRWCWYJBWJP-NMVUUJPQSA-N

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as peptides. These 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
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Amphetamine or derivatives
Alpha-amino acid or derivatives
N-acylpyrrolidine
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	0.033 g/L	ALOGPS
logP	-0.59	ALOGPS
logP	-2.1	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	7.72	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	248.77 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	182.34 m³·mol⁻¹	ChemAxon
Polarizability	73.77 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
DeepCCS	[M+H]+	249.608	30932474
DeepCCS	[M-H]-	247.713	30932474
DeepCCS	[M-2H]-	281.647	30932474
DeepCCS	[M+Na]+	255.696	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neocasomorphin	CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(C)C)C(O)=O	5281.7	Standard polar	33892256
Neocasomorphin	CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(C)C)C(O)=O	3947.1	Standard non polar	33892256
Neocasomorphin	CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(C)C)C(O)=O	5823.6	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 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocasomorphin GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-10-18	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 10V, Negative-QTOF	splash10-014i-0200114900-872fe00151c84dde7ed0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocasomorphin 20V, Negative-QTOF	splash10-01bc-2401197100-0696b5f85f7a3988bb06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocasomorphin 40V, Negative-QTOF	splash10-02vi-3910130000-2952ef7fb73d459f0af2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocasomorphin 10V, Positive-QTOF	splash10-00y0-0222239300-74e6eba1ac6d89d83f8e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocasomorphin 20V, Positive-QTOF	splash10-0gdr-3970336100-fa23857d8627320fd6ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocasomorphin 40V, Positive-QTOF	splash10-0abm-5900130000-dbb1a9294e22bec423a2	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

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

Not Available

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 (HMDB0060164)

MOL for HMDB0060164 (Neocasomorphin)

3D MOL for HMDB0060164 (Neocasomorphin)

3D SDF for HMDB0060164 (Neocasomorphin)

3D-SDF for HMDB0060164 (Neocasomorphin)

PDB for HMDB0060164 (Neocasomorphin)

3D PDB for HMDB0060164 (Neocasomorphin)

SMILES for HMDB0060164 (Neocasomorphin)

INCHI for HMDB0060164 (Neocasomorphin)

Structure for HMDB0060164 (Neocasomorphin)

3D Structure for HMDB0060164 (Neocasomorphin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra