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Showing metabocard for Cyclolinopeptide H (HMDB0036553)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:42:34 UTC
Update Date2022-03-07 02:54:57 UTC
HMDB IDHMDB0036553
Secondary Accession Numbers
  • HMDB36553
Metabolite Identification
Common NameCyclolinopeptide H
DescriptionCyclolinopeptide H belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Cyclolinopeptide H has been detected, but not quantified in, several different foods, such as red tea, teas (Camellia sinensis), green tea, fats and oils, and flaxseeds (Linum usitatissimum). This could make cyclolinopeptide H a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyclolinopeptide H.
Structure
Data?1563862888
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036553 (Cyclolinopeptide H)


  Mrv0541 01081310112D          

 76 81  0  0  0  0            999 V2000
    5.3240   11.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240   10.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6096   10.4685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6095    9.6435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    9.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    8.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   11.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   12.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3076   12.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   12.9756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   12.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694   12.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9215   12.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665   13.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595   13.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5086    7.9957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5086    7.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941    6.7582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941    5.9332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0796    5.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3652    5.9332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507    5.5207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9362    5.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    4.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507    4.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362    3.4582    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507    3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362    6.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    4.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    5.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299    5.9700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8887    5.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867    6.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2230    6.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2231    8.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9375    7.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6520    8.4082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3664    7.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7941    8.4082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    7.1684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786    7.2432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941    9.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    9.6457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5086    9.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0385   10.4685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   10.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806    9.6434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4661    9.2309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    8.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    7.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1806    7.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372    8.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    7.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    8.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    7.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    7.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    6.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   10.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661   10.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   12.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371   11.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371   10.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   10.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661   11.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5086    5.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5086    4.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2231    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757    9.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    9.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    8.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    7.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2 48  1  0  0  0  0
  3 49  1  1  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
 12  8  2  0  0  0  0
  9  8  1  0  0  0  0
 15  9  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
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 20 24  2  0  0  0  0
 22 25  1  1  0  0  0
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 27 28  1  0  0  0  0
 23 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 17 36  2  0  0  0  0
 16 37  1  1  0  0  0
 37 38  1  0  0  0  0
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 16 42  1  0  0  0  0
 35 43  1  0  0  0  0
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 46 48  1  0  0  0  0
  7 49  1  0  0  0  0
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 46 73  1  6  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036553 (Cyclolinopeptide H)

HMDB0036553
     RDKit          3D
Cyclolinopeptide H
151156  0  0  0  0  0  0  0  0999 V2000
   -0.2960    6.5302   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    5.6899   -1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458    4.2267   -1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    3.5986   -2.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572    3.5507   -0.4179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3774    3.7341    0.1351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    2.6667    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    2.7124    1.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835    1.4356   -0.1368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7818    1.6551   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9433    1.9485   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8341    0.9618    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7725    1.5232    1.1470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5278    2.8594    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2057    3.8637    1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7812    5.1727    1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6614    5.4120    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539    4.4458    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4007    3.1243    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610    0.3300    0.8187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552   -1.0150    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6721   -1.7232    0.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105   -1.8301   -0.1646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1584   -2.1970   -1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4100   -2.9715   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6774   -2.4201   -1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8423   -3.1535   -1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7120   -4.5323   -1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4754   -5.1425   -1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566   -4.3462   -1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626   -2.9121    0.6600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480   -3.6071    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -3.5879    1.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063   -4.3985   -0.3949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1544   -5.8145    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -6.4874    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -6.4408    1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -7.0730    2.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149   -7.7715    1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -7.8353   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228   -7.2047   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -3.8112   -0.9231 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -4.2971   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794   -4.5329   -2.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -4.5980   -0.0666 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3963   -6.0304    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646   -6.0310    1.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707   -4.7408    2.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298   -3.7861    1.1355 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -2.4000    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304   -1.8740    1.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949   -1.3730    0.5456 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7024   -1.7877   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065   -0.6087   -1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2345   -1.1099   -2.9369 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071   -1.3709   -4.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -1.0141    1.4197 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954    0.2134    1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0758    0.2890    1.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292    1.5568    1.7688 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7422    2.1602    3.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    3.5264    3.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374    4.5230    2.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177    4.0247    4.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    1.4029    1.9256 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    2.1725    1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073    2.4863    2.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441    2.7281    0.2203 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3965    3.1699   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    3.7413   -1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466    4.2614   -2.9493 S   0  0  0  0  0  4  0  0  0  0  0  0
    3.8163    4.9390   -4.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351    5.3195   -2.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869    3.8947    0.3968 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    3.9383    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    4.3774    1.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413    6.2613   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    7.5879   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064    6.6031    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952    6.0194   -2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0036553 (Cyclolinopeptide H)


  Mrv0541 01081310112D          

 76 81  0  0  0  0            999 V2000
    5.3240   11.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240   10.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6096   10.4685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6095    9.6435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    9.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    8.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   11.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   12.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3076   12.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   12.9756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   12.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694   12.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9215   12.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665   13.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595   13.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5086    7.9957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5086    7.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941    6.7582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941    5.9332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0796    5.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3652    5.9332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507    5.5207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9362    5.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    4.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507    4.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362    3.4582    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507    3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362    6.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    4.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    5.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299    5.9700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8887    5.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867    6.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2230    6.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2231    8.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9375    7.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6520    8.4082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3664    7.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6520    9.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941    8.4082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    7.1684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786    7.2432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941    9.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    9.6457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5086    9.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0385   10.4685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   10.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806    9.6434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4661    9.2309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    8.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    7.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1806    7.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372    8.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    7.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    8.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    7.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    7.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    6.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   10.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661   10.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   12.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371   11.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371   10.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   10.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661   11.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5086    5.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5086    4.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2231    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757    9.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    9.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    8.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    7.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 15  9  2  0  0  0  0
 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 32  1  0  0  0  0
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 23 29  2  0  0  0  0
 30 31  1  0  0  0  0
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 33 35  1  0  0  0  0
 17 36  2  0  0  0  0
 16 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 16 42  1  0  0  0  0
 35 43  1  0  0  0  0
 35 44  2  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
  7 49  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 53 55  1  1  0  0  0
 55 56  1  0  0  0  0
 57 56  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 57 61  1  0  0  0  0
 50 62  1  1  0  0  0
 53 43  1  0  0  0  0
 62 63  1  0  0  0  0
 67 63  2  0  0  0  0
 63 68  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 64 68  2  0  0  0  0
 19 69  1  1  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 46 73  1  6  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036553

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS(C)=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C56H75N9O9S2/c1-7-35(4)48-55(72)58-41(25-28-76(6)74)49(66)60-43(29-34(2)3)50(67)59-42(24-27-75-5)56(73)65-26-16-23-47(65)54(71)63-45(31-37-19-12-9-13-20-37)52(69)61-44(30-36-17-10-8-11-18-36)51(68)62-46(53(70)64-48)32-38-33-57-40-22-15-14-21-39(38)40/h8-15,17-22,33-35,41-48,57H,7,16,23-32H2,1-6H3,(H,58,72)(H,59,67)(H,60,66)(H,61,69)(H,62,68)(H,63,71)(H,64,70)/t35?,41-,42-,43-,44-,45-,46-,47-,48-,76?/m0/s1

> <INCHI_KEY>
RGLVOQUKDGQVGR-OHQPZZPYSA-N

> <FORMULA>
C56H75N9O9S2

> <MOLECULAR_WEIGHT>
1082.38

> <EXACT_MASS>
1081.512916423

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
114.8816464075057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-12-(butan-2-yl)-9-(1H-indol-3-ylmethyl)-15-(2-methanesulfinylethyl)-18-(2-methylpropyl)-21-[2-(methylsulfanyl)ethyl]-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.5618075273333334

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.862285502598088

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.471730383457594

> <JCHEM_POLAR_SURFACE_AREA>
256.87

> <JCHEM_REFRACTIVITY>
294.21609999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-15-(2-methanesulfinylethyl)-18-(2-methylpropyl)-21-[2-(methylsulfanyl)ethyl]-12-(sec-butyl)-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036553 (Cyclolinopeptide H)

HMDB0036553
     RDKit          3D
Cyclolinopeptide H
151156  0  0  0  0  0  0  0  0999 V2000
   -0.2960    6.5302   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    5.6899   -1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458    4.2267   -1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    3.5986   -2.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572    3.5507   -0.4179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3774    3.7341    0.1351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    2.6667    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    2.7124    1.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835    1.4356   -0.1368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7818    1.6551   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9433    1.9485   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8341    0.9618    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7725    1.5232    1.1470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5278    2.8594    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2057    3.8637    1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7812    5.1727    1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6614    5.4120    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539    4.4458    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4007    3.1243    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610    0.3300    0.8187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552   -1.0150    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6721   -1.7232    0.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105   -1.8301   -0.1646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1584   -2.1970   -1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4100   -2.9715   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6774   -2.4201   -1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8423   -3.1535   -1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7120   -4.5323   -1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4754   -5.1425   -1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566   -4.3462   -1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626   -2.9121    0.6600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480   -3.6071    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -3.5879    1.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063   -4.3985   -0.3949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1544   -5.8145    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -6.4874    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -6.4408    1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -7.0730    2.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149   -7.7715    1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -7.8353   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228   -7.2047   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -3.8112   -0.9231 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -4.2971   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794   -4.5329   -2.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -4.5980   -0.0666 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3963   -6.0304    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646   -6.0310    1.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707   -4.7408    2.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298   -3.7861    1.1355 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -2.4000    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304   -1.8740    1.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949   -1.3730    0.5456 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7024   -1.7877   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065   -0.6087   -1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2345   -1.1099   -2.9369 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071   -1.3709   -4.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -1.0141    1.4197 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954    0.2134    1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0758    0.2890    1.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292    1.5568    1.7688 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7422    2.1602    3.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    3.5264    3.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374    4.5230    2.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177    4.0247    4.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    1.4029    1.9256 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    2.1725    1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073    2.4863    2.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441    2.7281    0.2203 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3965    3.1699   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    3.7413   -1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466    4.2614   -2.9493 S   0  0  0  0  0  4  0  0  0  0  0  0
    3.8163    4.9390   -4.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351    5.3195   -2.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869    3.8947    0.3968 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    3.9383    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    4.3774    1.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413    6.2613   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    7.5879   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064    6.6031    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952    6.0194   -2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771    5.9542   -1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    4.0241   -2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640    4.0655   -2.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072    2.5050   -2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    3.9393   -3.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267    2.4573   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067    4.7098    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    1.1113   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5708    2.5773   -1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321    0.8622   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8033   -0.1011    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5730    1.0459    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0980    3.5959    2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3187    5.9741    2.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3274    6.4457    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0982    4.6305   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8211    0.6031    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -1.0891   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -1.2053   -2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998   -2.6393   -2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776   -1.3513   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7994   -2.6516   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6133   -5.1247   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4403   -6.2213   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937   -4.8217   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -3.2244    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -4.5255   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390   -5.7702    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -6.3872   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -5.9001    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319   -7.0099    3.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578   -8.2849    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484   -8.3902   -0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211   -7.2534   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -2.8138   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -4.3644   -0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597   -6.6918    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676   -6.5369   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623   -6.0800    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952   -6.9010    2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -4.9152    2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251   -4.4504    3.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477   -0.4793    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283   -2.5071   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407   -2.1220   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838   -0.2498   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.2296   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.7571   -5.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -1.0956   -3.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845   -2.4333   -4.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928   -1.8583    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4675    2.1099    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6143    1.4719    3.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8460    2.2557    2.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436    3.4785    3.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484    5.2317    2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858    4.0531    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6046    5.0703    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047    5.0561    4.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211    4.1423    4.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4549    3.4206    5.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    0.5033    2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    1.9766   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    2.3156   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    3.9473   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    2.8975   -2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    4.6031   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    5.1474   -4.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160    5.9125   -4.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414    4.2619   -5.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    4.8131    0.4296 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  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 34 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 52 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 60 65  1  0
 65 66  1  0
 66 67  2  0
 66 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 71 73  2  0
 68 74  1  0
 74 75  1  0
 75 76  2  0
 75  5  1  0
 19 11  1  0
 30 25  1  0
 41 36  1  0
 49 45  1  0
 19 14  1  0
  1 77  1  0
  1 78  1  0
  1 79  1  0
  2 80  1  0
  2 81  1  0
  3 82  1  0
  4 83  1  0
  4 84  1  0
  4 85  1  0
  5 86  1  6
  6 87  1  0
  9 88  1  6
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 12 91  1  0
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 15 93  1  0
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 30105  1  0
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 37110  1  0
 38111  1  0
 39112  1  0
 40113  1  0
 41114  1  0
 42115  1  0
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 47119  1  0
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 69145  1  0
 70146  1  0
 70147  1  0
 72148  1  0
 72149  1  0
 72150  1  0
 74151  1  0
M  END
Download

PDB for HMDB0036553 (Cyclolinopeptide H)

HEADER    PROTEIN                                 08-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JAN-13         0                                  
HETATM    1  O   UNK     0       9.938  21.851   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.938  20.311   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.605  19.541   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       8.604  18.001   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.271  17.231   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.271  15.691   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.271  21.851   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.517  22.757   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.041  24.221   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.501  24.221   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.025  22.757   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.023  22.436   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.053  23.581   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.577  25.045   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.071  25.365   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.016  14.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.016  13.385   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      12.682  12.615   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      12.682  11.075   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.349  10.305   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      10.015  11.075   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.681  10.305   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.348  11.075   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.349   8.765   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.681   8.765   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.348   7.995   0.000  0.00  0.00           C+0
HETATM   27  S   UNK     0       7.348   6.455   0.000  0.00  0.00           S+0
HETATM   28  C   UNK     0       8.681   5.685   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.348  12.615   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.078   8.737   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.615   8.818   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       6.014  10.305   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       4.722  11.144   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.526  10.175   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.642  12.682   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.350  12.615   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      15.350  15.695   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.683  14.925   0.000  0.00  0.00           C+0
HETATM   39  S   UNK     0      18.017  15.695   0.000  0.00  0.00           S+0
HETATM   40  C   UNK     0      19.351  14.925   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.017  17.235   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      12.682  15.695   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       3.270  13.381   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0       5.933  13.521   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.682  17.235   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.349  18.005   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.016  18.005   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0      11.272  19.541   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       7.271  20.311   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.937  18.001   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       4.603  17.231   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       4.603  15.691   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.270  14.921   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       5.937  14.921   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.936  15.691   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.602  14.921   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.602  13.381   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.731  15.691   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.065  14.921   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.065  13.381   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.731  12.611   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.937  19.541   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.603  20.311   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       3.270  22.621   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.936  21.851   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.936  20.311   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       3.270  19.541   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.603  21.851   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      14.016  10.305   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      14.016   8.765   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      15.350   7.995   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      12.682   7.995   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      10.035  17.202   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       8.715  16.835   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      10.452  15.720   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       9.376  14.617   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   50                                                  
CONECT    6    5                                                            
CONECT    7    8   11   49                                                  
CONECT    8    7   12    9                                                  
CONECT    9   10    8   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10    7                                                       
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    9   14                                                       
CONECT   16   17   37   42                                                  
CONECT   17   16   18   36                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   69                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   32   29                                                  
CONECT   24   20                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   23                                                            
CONECT   30   31   34                                                       
CONECT   31   30   32                                                       
CONECT   32   23   31   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   30                                                       
CONECT   35   33   43   44                                                  
CONECT   36   17                                                            
CONECT   37   16   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   16   45                                                       
CONECT   43   35   53                                                       
CONECT   44   35                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45   48   73                                                  
CONECT   47   45                                                            
CONECT   48    2   46                                                       
CONECT   49    3    7                                                       
CONECT   50    5   51   62                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52   55   43                                                  
CONECT   54   52                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56   61                                                       
CONECT   58   56   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   57                                                       
CONECT   62   50   63                                                       
CONECT   63   62   67   68                                                  
CONECT   64   65   68                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   63   66                                                       
CONECT   68   63   64                                                       
CONECT   69   19   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   46   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76                                                       
CONECT   76   75                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  162    0
END
Download

3D PDB for HMDB0036553 (Cyclolinopeptide H)

COMPND    HMDB0036553
HETATM    1  C1  UNL     1      -0.296   6.530  -0.926  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.187   5.690  -1.772  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.946   4.227  -1.753  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.983   3.599  -2.683  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.057   3.551  -0.418  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.377   3.734   0.135  1.00  0.00           N  
HETATM    7  C6  UNL     1      -3.161   2.667   0.611  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.672   2.712   1.801  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.483   1.436  -0.137  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.782   1.655  -0.896  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.943   1.948  -0.074  1.00  0.00           C  
HETATM   12  C10 UNL     1      -6.834   0.962   0.373  1.00  0.00           C  
HETATM   13  N2  UNL     1      -7.773   1.523   1.147  1.00  0.00           N  
HETATM   14  C11 UNL     1      -7.528   2.859   1.225  1.00  0.00           C  
HETATM   15  C12 UNL     1      -8.206   3.864   1.886  1.00  0.00           C  
HETATM   16  C13 UNL     1      -7.781   5.173   1.817  1.00  0.00           C  
HETATM   17  C14 UNL     1      -6.661   5.412   1.062  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.954   4.446   0.388  1.00  0.00           C  
HETATM   19  C16 UNL     1      -6.401   3.124   0.473  1.00  0.00           C  
HETATM   20  N3  UNL     1      -3.661   0.330   0.819  1.00  0.00           N  
HETATM   21  C17 UNL     1      -3.655  -1.015   0.530  1.00  0.00           C  
HETATM   22  O2  UNL     1      -4.672  -1.723   0.888  1.00  0.00           O  
HETATM   23  C18 UNL     1      -2.610  -1.830  -0.165  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.158  -2.197  -1.502  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.410  -2.972  -1.510  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.677  -2.420  -1.562  1.00  0.00           C  
HETATM   27  C22 UNL     1      -6.842  -3.154  -1.579  1.00  0.00           C  
HETATM   28  C23 UNL     1      -6.712  -4.532  -1.541  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.475  -5.143  -1.488  1.00  0.00           C  
HETATM   30  C25 UNL     1      -4.357  -4.346  -1.474  1.00  0.00           C  
HETATM   31  N4  UNL     1      -2.163  -2.912   0.660  1.00  0.00           N  
HETATM   32  C26 UNL     1      -0.948  -3.607   0.677  1.00  0.00           C  
HETATM   33  O3  UNL     1      -0.245  -3.588   1.760  1.00  0.00           O  
HETATM   34  C27 UNL     1      -0.306  -4.399  -0.395  1.00  0.00           C  
HETATM   35  C28 UNL     1      -0.154  -5.814   0.098  1.00  0.00           C  
HETATM   36  C29 UNL     1      -1.416  -6.487   0.432  1.00  0.00           C  
HETATM   37  C30 UNL     1      -1.947  -6.441   1.696  1.00  0.00           C  
HETATM   38  C31 UNL     1      -3.140  -7.073   2.030  1.00  0.00           C  
HETATM   39  C32 UNL     1      -3.815  -7.771   1.060  1.00  0.00           C  
HETATM   40  C33 UNL     1      -3.304  -7.835  -0.218  1.00  0.00           C  
HETATM   41  C34 UNL     1      -2.123  -7.205  -0.533  1.00  0.00           C  
HETATM   42  N5  UNL     1       0.905  -3.811  -0.923  1.00  0.00           N  
HETATM   43  C35 UNL     1       2.203  -4.297  -1.046  1.00  0.00           C  
HETATM   44  O4  UNL     1       2.579  -4.533  -2.268  1.00  0.00           O  
HETATM   45  C36 UNL     1       3.246  -4.598  -0.067  1.00  0.00           C  
HETATM   46  C37 UNL     1       3.396  -6.030   0.328  1.00  0.00           C  
HETATM   47  C38 UNL     1       3.765  -6.031   1.768  1.00  0.00           C  
HETATM   48  C39 UNL     1       3.171  -4.741   2.257  1.00  0.00           C  
HETATM   49  N6  UNL     1       3.230  -3.786   1.136  1.00  0.00           N  
HETATM   50  C40 UNL     1       3.242  -2.400   1.188  1.00  0.00           C  
HETATM   51  O5  UNL     1       2.330  -1.874   1.949  1.00  0.00           O  
HETATM   52  C41 UNL     1       4.095  -1.373   0.546  1.00  0.00           C  
HETATM   53  C42 UNL     1       4.702  -1.788  -0.754  1.00  0.00           C  
HETATM   54  C43 UNL     1       5.507  -0.609  -1.322  1.00  0.00           C  
HETATM   55  S1  UNL     1       6.235  -1.110  -2.937  1.00  0.00           S  
HETATM   56  C44 UNL     1       4.907  -1.371  -4.142  1.00  0.00           C  
HETATM   57  N7  UNL     1       5.196  -1.014   1.420  1.00  0.00           N  
HETATM   58  C45 UNL     1       5.795   0.213   1.672  1.00  0.00           C  
HETATM   59  O6  UNL     1       7.076   0.289   1.858  1.00  0.00           O  
HETATM   60  C46 UNL     1       5.129   1.557   1.769  1.00  0.00           C  
HETATM   61  C47 UNL     1       5.742   2.160   3.056  1.00  0.00           C  
HETATM   62  C48 UNL     1       5.240   3.526   3.357  1.00  0.00           C  
HETATM   63  C49 UNL     1       5.537   4.523   2.269  1.00  0.00           C  
HETATM   64  C50 UNL     1       5.818   4.025   4.667  1.00  0.00           C  
HETATM   65  N8  UNL     1       3.706   1.403   1.926  1.00  0.00           N  
HETATM   66  C51 UNL     1       2.643   2.172   1.533  1.00  0.00           C  
HETATM   67  O7  UNL     1       1.807   2.486   2.485  1.00  0.00           O  
HETATM   68  C52 UNL     1       2.244   2.728   0.220  1.00  0.00           C  
HETATM   69  C53 UNL     1       3.397   3.170  -0.644  1.00  0.00           C  
HETATM   70  C54 UNL     1       2.900   3.741  -1.972  1.00  0.00           C  
HETATM   71  S2  UNL     1       4.347   4.261  -2.949  1.00  0.00           S  
HETATM   72  C55 UNL     1       3.816   4.939  -4.523  1.00  0.00           C  
HETATM   73  O8  UNL     1       5.135   5.320  -2.196  1.00  0.00           O  
HETATM   74  N9  UNL     1       1.387   3.895   0.397  1.00  0.00           N  
HETATM   75  C56 UNL     1       0.003   3.938   0.547  1.00  0.00           C  
HETATM   76  O9  UNL     1      -0.463   4.377   1.681  1.00  0.00           O  
HETATM   77  H1  UNL     1       0.741   6.261  -1.083  1.00  0.00           H  
HETATM   78  H2  UNL     1      -0.398   7.588  -1.306  1.00  0.00           H  
HETATM   79  H3  UNL     1      -0.606   6.603   0.136  1.00  0.00           H  
HETATM   80  H4  UNL     1      -0.995   6.019  -2.838  1.00  0.00           H  
HETATM   81  H5  UNL     1      -2.277   5.954  -1.640  1.00  0.00           H  
HETATM   82  H6  UNL     1       0.029   4.024  -2.225  1.00  0.00           H  
HETATM   83  H7  UNL     1      -2.964   4.065  -2.466  1.00  0.00           H  
HETATM   84  H8  UNL     1      -2.007   2.505  -2.621  1.00  0.00           H  
HETATM   85  H9  UNL     1      -1.756   3.939  -3.739  1.00  0.00           H  
HETATM   86  H10 UNL     1      -0.927   2.457  -0.615  1.00  0.00           H  
HETATM   87  H11 UNL     1      -2.807   4.710   0.214  1.00  0.00           H  
HETATM   88  H12 UNL     1      -2.718   1.111  -0.843  1.00  0.00           H  
HETATM   89  H13 UNL     1      -4.571   2.577  -1.523  1.00  0.00           H  
HETATM   90  H14 UNL     1      -4.932   0.862  -1.655  1.00  0.00           H  
HETATM   91  H15 UNL     1      -6.803  -0.101   0.152  1.00  0.00           H  
HETATM   92  H16 UNL     1      -8.573   1.046   1.629  1.00  0.00           H  
HETATM   93  H17 UNL     1      -9.098   3.596   2.473  1.00  0.00           H  
HETATM   94  H18 UNL     1      -8.319   5.974   2.343  1.00  0.00           H  
HETATM   95  H19 UNL     1      -6.327   6.446   1.007  1.00  0.00           H  
HETATM   96  H20 UNL     1      -5.098   4.631  -0.206  1.00  0.00           H  
HETATM   97  H21 UNL     1      -3.821   0.603   1.844  1.00  0.00           H  
HETATM   98  H22 UNL     1      -1.787  -1.089  -0.385  1.00  0.00           H  
HETATM   99  H23 UNL     1      -3.391  -1.205  -2.004  1.00  0.00           H  
HETATM  100  H24 UNL     1      -2.400  -2.639  -2.184  1.00  0.00           H  
HETATM  101  H25 UNL     1      -5.778  -1.351  -1.595  1.00  0.00           H  
HETATM  102  H26 UNL     1      -7.799  -2.652  -1.620  1.00  0.00           H  
HETATM  103  H27 UNL     1      -7.613  -5.125  -1.552  1.00  0.00           H  
HETATM  104  H28 UNL     1      -5.440  -6.221  -1.462  1.00  0.00           H  
HETATM  105  H29 UNL     1      -3.394  -4.822  -1.435  1.00  0.00           H  
HETATM  106  H30 UNL     1      -2.888  -3.224   1.394  1.00  0.00           H  
HETATM  107  H31 UNL     1      -1.058  -4.525  -1.252  1.00  0.00           H  
HETATM  108  H32 UNL     1       0.539  -5.770   0.972  1.00  0.00           H  
HETATM  109  H33 UNL     1       0.351  -6.387  -0.711  1.00  0.00           H  
HETATM  110  H34 UNL     1      -1.429  -5.900   2.481  1.00  0.00           H  
HETATM  111  H35 UNL     1      -3.532  -7.010   3.055  1.00  0.00           H  
HETATM  112  H36 UNL     1      -4.758  -8.285   1.274  1.00  0.00           H  
HETATM  113  H37 UNL     1      -3.848  -8.390  -0.976  1.00  0.00           H  
HETATM  114  H38 UNL     1      -1.721  -7.253  -1.542  1.00  0.00           H  
HETATM  115  H39 UNL     1       0.712  -2.814  -1.291  1.00  0.00           H  
HETATM  116  H40 UNL     1       4.283  -4.364  -0.494  1.00  0.00           H  
HETATM  117  H41 UNL     1       2.560  -6.692   0.151  1.00  0.00           H  
HETATM  118  H42 UNL     1       4.268  -6.537  -0.206  1.00  0.00           H  
HETATM  119  H43 UNL     1       4.862  -6.080   1.911  1.00  0.00           H  
HETATM  120  H44 UNL     1       3.295  -6.901   2.278  1.00  0.00           H  
HETATM  121  H45 UNL     1       2.104  -4.915   2.530  1.00  0.00           H  
HETATM  122  H46 UNL     1       3.725  -4.450   3.143  1.00  0.00           H  
HETATM  123  H47 UNL     1       3.448  -0.479   0.299  1.00  0.00           H  
HETATM  124  H48 UNL     1       5.528  -2.507  -0.473  1.00  0.00           H  
HETATM  125  H49 UNL     1       4.041  -2.122  -1.533  1.00  0.00           H  
HETATM  126  H50 UNL     1       6.284  -0.250  -0.660  1.00  0.00           H  
HETATM  127  H51 UNL     1       4.838   0.230  -1.582  1.00  0.00           H  
HETATM  128  H52 UNL     1       5.035  -0.757  -5.059  1.00  0.00           H  
HETATM  129  H53 UNL     1       3.915  -1.096  -3.734  1.00  0.00           H  
HETATM  130  H54 UNL     1       4.885  -2.433  -4.453  1.00  0.00           H  
HETATM  131  H55 UNL     1       5.593  -1.858   1.944  1.00  0.00           H  
HETATM  132  H56 UNL     1       5.467   2.110   0.898  1.00  0.00           H  
HETATM  133  H57 UNL     1       5.614   1.472   3.885  1.00  0.00           H  
HETATM  134  H58 UNL     1       6.846   2.256   2.858  1.00  0.00           H  
HETATM  135  H59 UNL     1       4.144   3.479   3.498  1.00  0.00           H  
HETATM  136  H60 UNL     1       6.348   5.232   2.564  1.00  0.00           H  
HETATM  137  H61 UNL     1       5.886   4.053   1.321  1.00  0.00           H  
HETATM  138  H62 UNL     1       4.605   5.070   2.036  1.00  0.00           H  
HETATM  139  H63 UNL     1       5.405   5.056   4.820  1.00  0.00           H  
HETATM  140  H64 UNL     1       6.921   4.142   4.631  1.00  0.00           H  
HETATM  141  H65 UNL     1       5.455   3.421   5.498  1.00  0.00           H  
HETATM  142  H66 UNL     1       3.455   0.503   2.477  1.00  0.00           H  
HETATM  143  H67 UNL     1       1.684   1.977  -0.393  1.00  0.00           H  
HETATM  144  H68 UNL     1       4.086   2.316  -0.894  1.00  0.00           H  
HETATM  145  H69 UNL     1       4.037   3.947  -0.189  1.00  0.00           H  
HETATM  146  H70 UNL     1       2.444   2.898  -2.525  1.00  0.00           H  
HETATM  147  H71 UNL     1       2.260   4.603  -1.807  1.00  0.00           H  
HETATM  148  H72 UNL     1       2.724   5.147  -4.551  1.00  0.00           H  
HETATM  149  H73 UNL     1       4.316   5.913  -4.671  1.00  0.00           H  
HETATM  150  H74 UNL     1       4.041   4.262  -5.377  1.00  0.00           H  
HETATM  151  H75 UNL     1       1.908   4.813   0.430  1.00  0.00           H  
CONECT    1    2   77   78   79
CONECT    2    3   80   81
CONECT    3    4    5   82
CONECT    4   83   84   85
CONECT    5    6   75   86
CONECT    6    7   87
CONECT    7    8    8    9
CONECT    9   10   20   88
CONECT   10   11   89   90
CONECT   11   12   12   19
CONECT   12   13   91
CONECT   13   14   92
CONECT   14   15   15   19
CONECT   15   16   93
CONECT   16   17   17   94
CONECT   17   18   95
CONECT   18   19   19   96
CONECT   20   21   97
CONECT   21   22   22   23
CONECT   23   24   31   98
CONECT   24   25   99  100
CONECT   25   26   26   30
CONECT   26   27  101
CONECT   27   28   28  102
CONECT   28   29  103
CONECT   29   30   30  104
CONECT   30  105
CONECT   31   32  106
CONECT   32   33   33   34
CONECT   34   35   42  107
CONECT   35   36  108  109
CONECT   36   37   37   41
CONECT   37   38  110
CONECT   38   39   39  111
CONECT   39   40  112
CONECT   40   41   41  113
CONECT   41  114
CONECT   42   43  115
CONECT   43   44   44   45
CONECT   45   46   49  116
CONECT   46   47  117  118
CONECT   47   48  119  120
CONECT   48   49  121  122
CONECT   49   50
CONECT   50   51   51   52
CONECT   52   53   57  123
CONECT   53   54  124  125
CONECT   54   55  126  127
CONECT   55   56
CONECT   56  128  129  130
CONECT   57   58  131
CONECT   58   59   59   60
CONECT   60   61   65  132
CONECT   61   62  133  134
CONECT   62   63   64  135
CONECT   63  136  137  138
CONECT   64  139  140  141
CONECT   65   66  142
CONECT   66   67   67   68
CONECT   68   69   74  143
CONECT   69   70  144  145
CONECT   70   71  146  147
CONECT   71   72   73   73
CONECT   72  148  149  150
CONECT   74   75  151
CONECT   75   76   76
END
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SMILES for HMDB0036553 (Cyclolinopeptide H)

CCC(C)[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS(C)=O)NC1=O
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INCHI for HMDB0036553 (Cyclolinopeptide H)

InChI=1S/C56H75N9O9S2/c1-7-35(4)48-55(72)58-41(25-28-76(6)74)49(66)60-43(29-34(2)3)50(67)59-42(24-27-75-5)56(73)65-26-16-23-47(65)54(71)63-45(31-37-19-12-9-13-20-37)52(69)61-44(30-36-17-10-8-11-18-36)51(68)62-46(53(70)64-48)32-38-33-57-40-22-15-14-21-39(38)40/h8-15,17-22,33-35,41-48,57H,7,16,23-32H2,1-6H3,(H,58,72)(H,59,67)(H,60,66)(H,61,69)(H,62,68)(H,63,71)(H,64,70)/t35?,41-,42-,43-,44-,45-,46-,47-,48-,76?/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3S,6S,9S,12S,15S,18S,21S,26AS)-3,6-dibenzyl-12-(butan-2-yl)-1,4,7,10,13,16,19-heptahydroxy-9-[(1H-indol-3-yl)methyl]-15-(2-methanesulphinylethyl)-18-(2-methylpropyl)-21-[2-(methylsulphanyl)ethyl]-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-22-oneHMDB
Chemical FormulaC56H75N9O9S2
Average Molecular Weight1082.38
Monoisotopic Molecular Weight1081.512916423
IUPAC Name(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-12-(butan-2-yl)-9-(1H-indol-3-ylmethyl)-15-(2-methanesulfinylethyl)-18-(2-methylpropyl)-21-[2-(methylsulfanyl)ethyl]-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone
Traditional Name(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-15-(2-methanesulfinylethyl)-18-(2-methylpropyl)-21-[2-(methylsulfanyl)ethyl]-12-(sec-butyl)-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone
CAS Registry NumberNot Available
SMILES
CCC(C)[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS(C)=O)NC1=O
InChI Identifier
InChI=1S/C56H75N9O9S2/c1-7-35(4)48-55(72)58-41(25-28-76(6)74)49(66)60-43(29-34(2)3)50(67)59-42(24-27-75-5)56(73)65-26-16-23-47(65)54(71)63-45(31-37-19-12-9-13-20-37)52(69)61-44(30-36-17-10-8-11-18-36)51(68)62-46(53(70)64-48)32-38-33-57-40-22-15-14-21-39(38)40/h8-15,17-22,33-35,41-48,57H,7,16,23-32H2,1-6H3,(H,58,72)(H,59,67)(H,60,66)(H,61,69)(H,62,68)(H,63,71)(H,64,70)/t35?,41-,42-,43-,44-,45-,46-,47-,48-,76?/m0/s1
InChI KeyRGLVOQUKDGQVGR-OHQPZZPYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Cyclic alpha peptide
  • Macrolactam
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Monocyclic benzene moiety
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Sulfoxide
  • Dialkylthioether
  • Organoheterocyclic compound
  • Azacycle
  • Sulfenyl compound
  • Sulfinyl compound
  • Thioether
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.025 g/LALOGPS
logP2.98ALOGPS
logP2.56ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)11.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area256.87 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity294.22 m³·mol⁻¹ChemAxon
Polarizability114.88 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-353.30530932474
DeepCCS[M+Na]+327.130932474
AllCCS[M+H]+337.032859911
AllCCS[M+H-H2O]+337.432859911
AllCCS[M+NH4]+336.532859911
AllCCS[M+Na]+336.432859911
AllCCS[M-H]-193.332859911
AllCCS[M+Na-2H]-198.832859911
AllCCS[M+HCOO]-204.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide H 10V, Negative-QTOFsplash10-03di-9000000001-9250404031fe6c24cd952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide H 20V, Negative-QTOFsplash10-03di-9000000000-99152687b316090671532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide H 40V, Negative-QTOFsplash10-03di-9000000000-aef999f0dd974264575e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide H 10V, Positive-QTOFsplash10-001i-9000000000-3122368dd13b8a9df6ba2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide H 20V, Positive-QTOFsplash10-00lr-9000000001-bf11ac110bd9b5fdbd912017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide H 40V, Positive-QTOFsplash10-0j5c-9100000001-487e940ddced2da30bf72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide H 10V, Positive-QTOFsplash10-001i-9000000000-e7ec0e0a63b46b0c30722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide H 20V, Positive-QTOFsplash10-001i-9100000001-2f93d257a02cad01ad572021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide H 40V, Positive-QTOFsplash10-01q9-9500000000-60e80f44859721777af42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide H 10V, Negative-QTOFsplash10-001i-9000000000-59f7107c9a34853bc9142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide H 20V, Negative-QTOFsplash10-0f89-9100000026-6c34d63fbbc69d92ec732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide H 40V, Negative-QTOFsplash10-003u-4900000051-af84b5ddfd736dba277a2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015456
KNApSAcK IDC00027046
Chemspider ID4911170
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6398540
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .