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Showing metabocard for Cyclolinopeptide G (HMDB0036551)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:42:18 UTC
Update Date2022-03-07 02:54:57 UTC
HMDB IDHMDB0036551
Secondary Accession Numbers
  • HMDB36551
Metabolite Identification
Common NameCyclolinopeptide G
DescriptionCyclolinopeptide G 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 G has been detected, but not quantified in, several different foods, such as fats and oils, teas (Camellia sinensis), black tea, flaxseeds (Linum usitatissimum), and red tea. This could make cyclolinopeptide g a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyclolinopeptide G.
Structure
Data?1563862887
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036551 (Cyclolinopeptide G)


  Mrv0541 01081310062D          

 77 82  0  0  0  0            999 V2000
    5.0273   10.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273   10.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    9.6967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3128    8.8717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    8.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    7.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   10.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658   11.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109   12.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   12.2038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   11.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727   11.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6248   11.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698   12.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628   12.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2119    7.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2119    6.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    5.9864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    5.1614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7829    4.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685    5.1614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540    4.7489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6395    5.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7829    3.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540    3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    3.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.6864    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    2.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    5.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    3.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116    3.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    4.7489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332    5.1982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5920    4.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9263    5.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9264    7.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6408    7.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3553    7.6364    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0697    7.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4549    6.3966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819    6.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    8.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7829    8.8739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2119    8.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418    9.6967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   10.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    8.8716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1694    8.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694    7.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    7.2216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8839    7.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    7.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    7.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    6.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    7.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030    7.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030    6.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884    5.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    9.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694   10.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549   11.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404   10.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1694   10.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2119    4.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2119    3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9264    3.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    3.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790    8.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718    8.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024    7.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264    7.0590    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 49  1  0  0  0  0
  3 50  1  1  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
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  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
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 25 26  1  0  0  0  0
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 23 30  2  0  0  0  0
 31 32  1  0  0  0  0
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 34 35  1  1  0  0  0
 31 35  1  0  0  0  0
 34 36  1  0  0  0  0
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 16 43  1  0  0  0  0
 36 44  1  0  0  0  0
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 47 74  1  6  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 76 77  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036551 (Cyclolinopeptide G)

HMDB0036551
     RDKit          3D
Cyclolinopeptide G
152157  0  0  0  0  0  0  0  0999 V2000
   -3.9279   -6.9205   -1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289   -6.5569   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749   -5.1824   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -5.1445   -2.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635   -4.5035    0.2348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1371   -3.1747   -0.2515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391   -2.0350   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -1.3695   -1.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781   -1.4584    1.0592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0085   -1.7770    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8079   -1.2915    2.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3591   -0.7468    3.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4213   -0.4364    4.0986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5593   -0.7614    3.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8772   -0.6444    3.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8311   -1.0857    2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4653   -1.6157    1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1360   -1.7288    1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1856   -1.2917    2.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534   -0.0976    1.1559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    1.1423    1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441    1.7624    2.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454    1.9467    0.3088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7194    1.2310   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4364    2.1914   -1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3740    3.0796   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0768    3.9521   -1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8723    3.9771   -2.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9616    3.1213   -3.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2682    2.2539   -2.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555    2.6792   -0.6583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    3.0560   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    2.5898   -1.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812    3.9345    0.2852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4655    4.9775    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    5.9829    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241    5.8374   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935    6.7552   -1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013    7.8880   -1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    8.0406   -1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    7.1382   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    4.6506   -0.4742 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    5.0067   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    6.2069   -0.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440    4.2122    0.6480 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8814    4.9286    1.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482    6.0987    1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    5.6700    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    4.3029    0.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177    3.2451   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643    3.5339   -1.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    1.8114   -0.2078 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9939    1.6561    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766    2.5813    1.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7120    2.2871    2.4691 S   0  0  0  0  0  4  0  0  0  0  0  0
    7.7908    0.5520    2.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425    3.0855    3.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    0.9708   -1.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.2481   -1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -0.3876   -2.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202   -1.4694   -0.7020 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9419   -2.4845   -1.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3157   -2.0643   -1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1133   -1.7208   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9433   -3.2264   -2.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542   -1.8996   -0.1992 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -2.9857    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580   -2.7286    1.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -4.4079    0.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1095   -4.6873   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -6.1582   -1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036   -7.2981   -0.8327 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.6106   -7.0629   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811   -7.2955    0.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048   -4.9393    0.9448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -5.2944    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -6.5355    0.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287   -7.1781   -2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0036551 (Cyclolinopeptide G)


  Mrv0541 01081310062D          

 77 82  0  0  0  0            999 V2000
    5.0273   10.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273   10.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    9.6967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3128    8.8717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    8.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    7.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   10.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658   11.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109   12.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   12.2038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   11.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727   11.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6248   11.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698   12.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628   12.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2119    7.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2119    6.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    5.9864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    5.1614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7829    4.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685    5.1614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540    4.7489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6395    5.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7829    3.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6395    3.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.6864    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    2.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    5.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    3.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116    3.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    4.7489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332    5.1982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5920    4.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    6.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9263    5.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9264    7.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6408    7.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3553    7.6364    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0697    7.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3553    8.4614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    7.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549    6.3966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819    6.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    8.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7829    8.8739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2119    8.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418    9.6967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   10.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    8.8716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1694    8.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694    7.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    7.2216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8839    7.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    7.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    7.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    6.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    7.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030    7.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030    6.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884    5.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    9.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694   10.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549   11.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404   10.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404   10.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549    9.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694   10.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2119    4.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2119    3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9264    3.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    3.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790    8.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718    8.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024    7.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264    7.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  8  2  0  0  0  0
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 15  9  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 33  1  0  0  0  0
 20 24  2  0  0  0  0
 22 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 23 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 31 35  1  0  0  0  0
 34 36  1  0  0  0  0
 17 37  2  0  0  0  0
 16 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 16 43  1  0  0  0  0
 36 44  1  0  0  0  0
 36 45  2  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 47 49  1  0  0  0  0
  7 50  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
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 51 63  1  1  0  0  0
 54 44  1  0  0  0  0
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 68 64  2  0  0  0  0
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 19 70  1  1  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 47 74  1  6  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 76 77  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036551

> <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](CCS(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS(C)=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C56H75N9O10S2/c1-7-35(4)48-55(72)58-41(24-27-76(5)74)49(66)60-43(29-34(2)3)50(67)59-42(25-28-77(6)75)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?,77?/m0/s1

> <INCHI_KEY>
MGTCVHJATWUGDT-VAFFMOIVSA-N

> <FORMULA>
C56H75N9O10S2

> <MOLECULAR_WEIGHT>
1098.379

> <EXACT_MASS>
1097.507831045

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
116.38078498522619

> <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)-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
0.18632956033333237

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.815684155752121

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.395594794325683

> <JCHEM_POLAR_SURFACE_AREA>
273.93999999999994

> <JCHEM_REFRACTIVITY>
295.9727999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-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 HMDB0036551 (Cyclolinopeptide G)

HMDB0036551
     RDKit          3D
Cyclolinopeptide G
152157  0  0  0  0  0  0  0  0999 V2000
   -3.9279   -6.9205   -1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289   -6.5569   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749   -5.1824   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -5.1445   -2.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635   -4.5035    0.2348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1371   -3.1747   -0.2515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391   -2.0350   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -1.3695   -1.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781   -1.4584    1.0592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0085   -1.7770    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8079   -1.2915    2.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3591   -0.7468    3.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4213   -0.4364    4.0986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5593   -0.7614    3.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8772   -0.6444    3.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8311   -1.0857    2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4653   -1.6157    1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1360   -1.7288    1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1856   -1.2917    2.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534   -0.0976    1.1559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    1.1423    1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441    1.7624    2.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454    1.9467    0.3088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7194    1.2310   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4364    2.1914   -1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3740    3.0796   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0768    3.9521   -1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8723    3.9771   -2.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9616    3.1213   -3.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2682    2.2539   -2.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555    2.6792   -0.6583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    3.0560   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    2.5898   -1.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812    3.9345    0.2852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4655    4.9775    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    5.9829    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241    5.8374   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935    6.7552   -1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013    7.8880   -1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    8.0406   -1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    7.1382   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    4.6506   -0.4742 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    5.0067   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    6.2069   -0.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440    4.2122    0.6480 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8814    4.9286    1.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482    6.0987    1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    5.6700    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    4.3029    0.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177    3.2451   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643    3.5339   -1.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    1.8114   -0.2078 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9939    1.6561    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766    2.5813    1.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7120    2.2871    2.4691 S   0  0  0  0  0  4  0  0  0  0  0  0
    7.7908    0.5520    2.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425    3.0855    3.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    0.9708   -1.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.2481   -1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -0.3876   -2.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202   -1.4694   -0.7020 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9419   -2.4845   -1.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3157   -2.0643   -1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1133   -1.7208   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9433   -3.2264   -2.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542   -1.8996   -0.1992 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -2.9857    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580   -2.7286    1.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -4.4079    0.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1095   -4.6873   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -6.1582   -1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036   -7.2981   -0.8327 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.6106   -7.0629   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811   -7.2955    0.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048   -4.9393    0.9448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -5.2944    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -6.5355    0.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287   -7.1781   -2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -7.7904   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231   -6.0572   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -6.6046    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -7.3551   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -4.5785   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720   -4.9686   -2.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967   -6.1753   -2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257   -4.4534   -2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -4.2624    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -3.0613   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554   -2.0832    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724   -2.9121    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5049   -1.6471    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338   -0.5764    3.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382   -0.0081    5.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2265   -0.2358    4.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8884   -1.0049    3.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1998   -1.9683    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8722   -2.1491    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622   -0.0931    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840    2.7733    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3511    0.4394   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4054    0.8996    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5550    3.0861    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8135    4.6497   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3996    4.6462   -3.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785    3.1161   -4.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463    1.5755   -3.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075    2.9804   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    3.3178    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    5.5685    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163    4.6138    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411    4.9693   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1254    6.5903   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879    8.6286   -2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165    8.9631   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    7.2951    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    4.9108   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417    3.1622    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    5.3090    2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278    4.2534    2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    7.0498    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    6.2433    2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257    5.7461    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698    6.3237   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627    1.6469    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8269    1.9411   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024    0.6420    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    3.6373    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404    2.2079    2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639    0.4171    3.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7882    0.3489    3.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5805   -0.1249    2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216    1.3955   -2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8094   -1.1066    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085   -2.7809   -2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0105   -3.4272   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2327   -1.1681   -2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0236   -2.3864   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4087   -0.6519   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5799   -1.9901    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6349   -2.8489   -3.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1456   -3.7940   -3.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064   -3.8727   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809   -1.1425   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -4.9792    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -4.6792   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406   -3.9988   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -6.2416   -2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -6.4286   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970   -6.1552   -1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601   -7.9866   -1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546   -6.9372   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -5.1047    1.9808 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
 55 57  2  0
 52 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
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 61 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 72 74  2  0
 69 75  1  0
 75 76  1  0
 76 77  2  0
 76  5  1  0
 19 11  1  0
 30 25  1  0
 41 36  1  0
 49 45  1  0
 19 14  1  0
  1 78  1  0
  1 79  1  0
  1 80  1  0
  2 81  1  0
  2 82  1  0
  3 83  1  0
  4 84  1  0
  4 85  1  0
  4 86  1  0
  5 87  1  1
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  9 89  1  1
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 39113  1  0
 40114  1  0
 41115  1  0
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 46119  1  0
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 71147  1  0
 71148  1  0
 73149  1  0
 73150  1  0
 73151  1  0
 75152  1  0
M  END
Download

PDB for HMDB0036551 (Cyclolinopeptide G)

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       9.384  20.410   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.384  18.871   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.051  18.101   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       8.051  16.561   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.717  15.790   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.717  14.251   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.717  20.411   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.963  21.316   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.487  22.780   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.947  22.780   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.471  21.316   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.469  20.996   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.500  22.140   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.024  23.605   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.517  23.925   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.462  13.485   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.462  11.945   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      12.128  11.175   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      12.128   9.635   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.795   8.865   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       9.461   9.635   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.127   8.865   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.794   9.635   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.795   7.325   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.127   7.325   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.794   6.555   0.000  0.00  0.00           C+0
HETATM   27  S   UNK     0       6.794   5.015   0.000  0.00  0.00           S+0
HETATM   28  O   UNK     0       5.460   4.245   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.127   4.245   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.794  11.175   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.524   7.297   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.062   7.377   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       5.460   8.865   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.169   9.703   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.972   8.734   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.088  11.241   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.796  11.175   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.796  14.255   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.129  13.485   0.000  0.00  0.00           C+0
HETATM   40  S   UNK     0      17.463  14.255   0.000  0.00  0.00           S+0
HETATM   41  C   UNK     0      18.797  13.485   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      17.463  15.795   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      12.128  14.255   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0       2.716  11.940   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0       5.380  12.080   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.128  15.795   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.795  16.565   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      13.462  16.565   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0      10.718  18.101   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       6.717  18.871   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.383  16.560   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       4.050  15.790   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       4.050  14.250   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.716  13.480   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.383  13.480   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.382  14.250   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.049  13.480   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.049  11.940   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.285  14.251   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.619  13.480   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.619  11.941   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.285  11.170   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.383  18.100   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.050  18.870   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.716  21.180   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.382  20.410   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.382  18.870   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.716  18.100   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.050  20.410   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      13.462   8.865   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      13.462   7.325   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      14.796   6.555   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      12.128   6.555   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       9.481  15.762   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       8.161  15.395   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       9.898  14.279   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       8.823  13.177   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5                                                            
CONECT    7    8   11   50                                                  
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   38   43                                                  
CONECT   17   16   18   37                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   70                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   33   30                                                  
CONECT   24   20                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   23                                                            
CONECT   31   32   35                                                       
CONECT   32   31   33                                                       
CONECT   33   23   32   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   31                                                       
CONECT   36   34   44   45                                                  
CONECT   37   17                                                            
CONECT   38   16   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   16   46                                                       
CONECT   44   36   54                                                       
CONECT   45   36                                                            
CONECT   46   43   47   48                                                  
CONECT   47   46   49   74                                                  
CONECT   48   46                                                            
CONECT   49    2   47                                                       
CONECT   50    3    7                                                       
CONECT   51    5   52   63                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53   56   44                                                  
CONECT   55   53                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57   62                                                       
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   58                                                       
CONECT   63   51   64                                                       
CONECT   64   63   68   69                                                  
CONECT   65   66   69                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   64   67                                                       
CONECT   69   64   65                                                       
CONECT   70   19   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74   47   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77                                                       
CONECT   77   76                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  164    0
END
Download

3D PDB for HMDB0036551 (Cyclolinopeptide G)

COMPND    HMDB0036551
HETATM    1  C1  UNL     1      -3.928  -6.921  -1.439  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.829  -6.557  -0.408  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.375  -5.182  -0.748  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.786  -5.144  -2.149  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.464  -4.503   0.235  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.137  -3.175  -0.251  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.939  -2.035  -0.164  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.183  -1.370  -1.234  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.578  -1.458   1.059  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.008  -1.777   1.008  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.808  -1.291   2.149  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.359  -0.747   3.323  1.00  0.00           C  
HETATM   13  N2  UNL     1      -5.421  -0.436   4.099  1.00  0.00           N  
HETATM   14  C11 UNL     1      -6.559  -0.761   3.468  1.00  0.00           C  
HETATM   15  C12 UNL     1      -7.877  -0.644   3.832  1.00  0.00           C  
HETATM   16  C13 UNL     1      -8.831  -1.086   2.926  1.00  0.00           C  
HETATM   17  C14 UNL     1      -8.465  -1.616   1.719  1.00  0.00           C  
HETATM   18  C15 UNL     1      -7.136  -1.729   1.363  1.00  0.00           C  
HETATM   19  C16 UNL     1      -6.186  -1.292   2.259  1.00  0.00           C  
HETATM   20  N3  UNL     1      -2.153  -0.098   1.156  1.00  0.00           N  
HETATM   21  C17 UNL     1      -2.732   1.142   1.248  1.00  0.00           C  
HETATM   22  O2  UNL     1      -2.544   1.762   2.382  1.00  0.00           O  
HETATM   23  C18 UNL     1      -3.545   1.947   0.309  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.719   1.231  -0.302  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.436   2.191  -1.195  1.00  0.00           C  
HETATM   26  C21 UNL     1      -6.374   3.080  -0.672  1.00  0.00           C  
HETATM   27  C22 UNL     1      -7.077   3.952  -1.468  1.00  0.00           C  
HETATM   28  C23 UNL     1      -6.872   3.977  -2.835  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.962   3.121  -3.381  1.00  0.00           C  
HETATM   30  C25 UNL     1      -5.268   2.254  -2.561  1.00  0.00           C  
HETATM   31  N4  UNL     1      -2.755   2.679  -0.658  1.00  0.00           N  
HETATM   32  C26 UNL     1      -1.426   3.056  -0.652  1.00  0.00           C  
HETATM   33  O3  UNL     1      -0.682   2.590  -1.600  1.00  0.00           O  
HETATM   34  C27 UNL     1      -0.681   3.934   0.285  1.00  0.00           C  
HETATM   35  C28 UNL     1      -1.465   4.977   0.980  1.00  0.00           C  
HETATM   36  C29 UNL     1      -2.134   5.983   0.130  1.00  0.00           C  
HETATM   37  C30 UNL     1      -3.424   5.837  -0.300  1.00  0.00           C  
HETATM   38  C31 UNL     1      -4.094   6.755  -1.111  1.00  0.00           C  
HETATM   39  C32 UNL     1      -3.401   7.888  -1.504  1.00  0.00           C  
HETATM   40  C33 UNL     1      -2.089   8.041  -1.068  1.00  0.00           C  
HETATM   41  C34 UNL     1      -1.440   7.138  -0.275  1.00  0.00           C  
HETATM   42  N5  UNL     1       0.362   4.651  -0.474  1.00  0.00           N  
HETATM   43  C35 UNL     1       1.626   5.007  -0.072  1.00  0.00           C  
HETATM   44  O4  UNL     1       2.005   6.207  -0.350  1.00  0.00           O  
HETATM   45  C36 UNL     1       2.644   4.212   0.648  1.00  0.00           C  
HETATM   46  C37 UNL     1       2.881   4.929   1.962  1.00  0.00           C  
HETATM   47  C38 UNL     1       3.748   6.099   1.500  1.00  0.00           C  
HETATM   48  C39 UNL     1       4.411   5.670   0.245  1.00  0.00           C  
HETATM   49  N6  UNL     1       3.972   4.303   0.036  1.00  0.00           N  
HETATM   50  C40 UNL     1       4.618   3.245  -0.608  1.00  0.00           C  
HETATM   51  O5  UNL     1       5.264   3.534  -1.673  1.00  0.00           O  
HETATM   52  C41 UNL     1       4.647   1.811  -0.208  1.00  0.00           C  
HETATM   53  C42 UNL     1       5.994   1.656   0.512  1.00  0.00           C  
HETATM   54  C43 UNL     1       6.077   2.581   1.720  1.00  0.00           C  
HETATM   55  S1  UNL     1       7.712   2.287   2.469  1.00  0.00           S  
HETATM   56  C44 UNL     1       7.791   0.552   2.942  1.00  0.00           C  
HETATM   57  O6  UNL     1       7.742   3.086   3.770  1.00  0.00           O  
HETATM   58  N7  UNL     1       4.598   0.971  -1.389  1.00  0.00           N  
HETATM   59  C45 UNL     1       3.982  -0.248  -1.583  1.00  0.00           C  
HETATM   60  O7  UNL     1       3.214  -0.388  -2.599  1.00  0.00           O  
HETATM   61  C46 UNL     1       4.120  -1.469  -0.702  1.00  0.00           C  
HETATM   62  C47 UNL     1       4.942  -2.485  -1.429  1.00  0.00           C  
HETATM   63  C48 UNL     1       6.316  -2.064  -1.810  1.00  0.00           C  
HETATM   64  C49 UNL     1       7.113  -1.721  -0.585  1.00  0.00           C  
HETATM   65  C50 UNL     1       6.943  -3.226  -2.583  1.00  0.00           C  
HETATM   66  N8  UNL     1       2.854  -1.900  -0.199  1.00  0.00           N  
HETATM   67  C51 UNL     1       2.368  -2.986   0.498  1.00  0.00           C  
HETATM   68  O8  UNL     1       2.058  -2.729   1.767  1.00  0.00           O  
HETATM   69  C52 UNL     1       2.091  -4.408   0.180  1.00  0.00           C  
HETATM   70  C53 UNL     1       2.109  -4.687  -1.287  1.00  0.00           C  
HETATM   71  C54 UNL     1       1.775  -6.158  -1.619  1.00  0.00           C  
HETATM   72  S2  UNL     1       2.904  -7.298  -0.833  1.00  0.00           S  
HETATM   73  C55 UNL     1       4.611  -7.063  -1.304  1.00  0.00           C  
HETATM   74  O9  UNL     1       2.781  -7.295   0.681  1.00  0.00           O  
HETATM   75  N9  UNL     1       1.005  -4.939   0.945  1.00  0.00           N  
HETATM   76  C56 UNL     1      -0.318  -5.294   0.711  1.00  0.00           C  
HETATM   77  O10 UNL     1      -0.634  -6.535   0.949  1.00  0.00           O  
HETATM   78  H1  UNL     1      -3.429  -7.178  -2.372  1.00  0.00           H  
HETATM   79  H2  UNL     1      -4.516  -7.790  -1.099  1.00  0.00           H  
HETATM   80  H3  UNL     1      -4.623  -6.057  -1.514  1.00  0.00           H  
HETATM   81  H4  UNL     1      -3.317  -6.605   0.578  1.00  0.00           H  
HETATM   82  H5  UNL     1      -2.059  -7.355  -0.502  1.00  0.00           H  
HETATM   83  H6  UNL     1      -3.336  -4.579  -0.857  1.00  0.00           H  
HETATM   84  H7  UNL     1      -2.572  -4.969  -2.900  1.00  0.00           H  
HETATM   85  H8  UNL     1      -1.397  -6.175  -2.386  1.00  0.00           H  
HETATM   86  H9  UNL     1      -0.926  -4.453  -2.229  1.00  0.00           H  
HETATM   87  H10 UNL     1      -2.166  -4.262   1.112  1.00  0.00           H  
HETATM   88  H11 UNL     1      -0.203  -3.061  -0.729  1.00  0.00           H  
HETATM   89  H12 UNL     1      -2.155  -2.083   1.916  1.00  0.00           H  
HETATM   90  H13 UNL     1      -4.072  -2.912   1.119  1.00  0.00           H  
HETATM   91  H14 UNL     1      -4.505  -1.647   0.022  1.00  0.00           H  
HETATM   92  H15 UNL     1      -3.334  -0.576   3.619  1.00  0.00           H  
HETATM   93  H16 UNL     1      -5.338  -0.008   5.044  1.00  0.00           H  
HETATM   94  H17 UNL     1      -8.227  -0.236   4.765  1.00  0.00           H  
HETATM   95  H18 UNL     1      -9.888  -1.005   3.189  1.00  0.00           H  
HETATM   96  H19 UNL     1      -9.200  -1.968   1.001  1.00  0.00           H  
HETATM   97  H20 UNL     1      -6.872  -2.149   0.407  1.00  0.00           H  
HETATM   98  H21 UNL     1      -1.062  -0.093   1.165  1.00  0.00           H  
HETATM   99  H22 UNL     1      -4.084   2.773   0.883  1.00  0.00           H  
HETATM  100  H23 UNL     1      -4.351   0.439  -0.997  1.00  0.00           H  
HETATM  101  H24 UNL     1      -5.405   0.900   0.472  1.00  0.00           H  
HETATM  102  H25 UNL     1      -6.555   3.086   0.386  1.00  0.00           H  
HETATM  103  H26 UNL     1      -7.814   4.650  -1.065  1.00  0.00           H  
HETATM  104  H27 UNL     1      -7.400   4.646  -3.499  1.00  0.00           H  
HETATM  105  H28 UNL     1      -5.778   3.116  -4.458  1.00  0.00           H  
HETATM  106  H29 UNL     1      -4.546   1.576  -3.009  1.00  0.00           H  
HETATM  107  H30 UNL     1      -3.307   2.980  -1.527  1.00  0.00           H  
HETATM  108  H31 UNL     1      -0.105   3.318   1.018  1.00  0.00           H  
HETATM  109  H32 UNL     1      -0.728   5.568   1.603  1.00  0.00           H  
HETATM  110  H33 UNL     1      -2.216   4.614   1.703  1.00  0.00           H  
HETATM  111  H34 UNL     1      -4.041   4.969  -0.013  1.00  0.00           H  
HETATM  112  H35 UNL     1      -5.125   6.590  -1.428  1.00  0.00           H  
HETATM  113  H36 UNL     1      -3.888   8.629  -2.140  1.00  0.00           H  
HETATM  114  H37 UNL     1      -1.616   8.963  -1.424  1.00  0.00           H  
HETATM  115  H38 UNL     1      -0.440   7.295   0.043  1.00  0.00           H  
HETATM  116  H39 UNL     1       0.063   4.911  -1.465  1.00  0.00           H  
HETATM  117  H40 UNL     1       2.342   3.162   0.807  1.00  0.00           H  
HETATM  118  H41 UNL     1       1.928   5.309   2.395  1.00  0.00           H  
HETATM  119  H42 UNL     1       3.428   4.253   2.625  1.00  0.00           H  
HETATM  120  H43 UNL     1       3.202   7.050   1.448  1.00  0.00           H  
HETATM  121  H44 UNL     1       4.482   6.243   2.352  1.00  0.00           H  
HETATM  122  H45 UNL     1       5.526   5.746   0.437  1.00  0.00           H  
HETATM  123  H46 UNL     1       4.270   6.324  -0.638  1.00  0.00           H  
HETATM  124  H47 UNL     1       3.863   1.647   0.520  1.00  0.00           H  
HETATM  125  H48 UNL     1       6.827   1.941  -0.158  1.00  0.00           H  
HETATM  126  H49 UNL     1       6.102   0.642   0.946  1.00  0.00           H  
HETATM  127  H50 UNL     1       5.989   3.637   1.480  1.00  0.00           H  
HETATM  128  H51 UNL     1       5.340   2.208   2.453  1.00  0.00           H  
HETATM  129  H52 UNL     1       7.064   0.417   3.779  1.00  0.00           H  
HETATM  130  H53 UNL     1       8.788   0.349   3.401  1.00  0.00           H  
HETATM  131  H54 UNL     1       7.581  -0.125   2.098  1.00  0.00           H  
HETATM  132  H55 UNL     1       5.122   1.395  -2.229  1.00  0.00           H  
HETATM  133  H56 UNL     1       4.809  -1.107   0.116  1.00  0.00           H  
HETATM  134  H57 UNL     1       4.409  -2.781  -2.356  1.00  0.00           H  
HETATM  135  H58 UNL     1       5.010  -3.427  -0.803  1.00  0.00           H  
HETATM  136  H59 UNL     1       6.233  -1.168  -2.503  1.00  0.00           H  
HETATM  137  H60 UNL     1       8.024  -2.386  -0.607  1.00  0.00           H  
HETATM  138  H61 UNL     1       7.409  -0.652  -0.556  1.00  0.00           H  
HETATM  139  H62 UNL     1       6.580  -1.990   0.340  1.00  0.00           H  
HETATM  140  H63 UNL     1       7.635  -2.849  -3.368  1.00  0.00           H  
HETATM  141  H64 UNL     1       6.146  -3.794  -3.100  1.00  0.00           H  
HETATM  142  H65 UNL     1       7.406  -3.873  -1.838  1.00  0.00           H  
HETATM  143  H66 UNL     1       2.081  -1.143  -0.418  1.00  0.00           H  
HETATM  144  H67 UNL     1       3.067  -4.979   0.510  1.00  0.00           H  
HETATM  145  H68 UNL     1       3.202  -4.679  -1.611  1.00  0.00           H  
HETATM  146  H69 UNL     1       1.541  -3.999  -1.923  1.00  0.00           H  
HETATM  147  H70 UNL     1       1.971  -6.242  -2.719  1.00  0.00           H  
HETATM  148  H71 UNL     1       0.759  -6.429  -1.357  1.00  0.00           H  
HETATM  149  H72 UNL     1       4.697  -6.155  -1.928  1.00  0.00           H  
HETATM  150  H73 UNL     1       4.960  -7.987  -1.801  1.00  0.00           H  
HETATM  151  H74 UNL     1       5.255  -6.937  -0.389  1.00  0.00           H  
HETATM  152  H75 UNL     1       1.310  -5.105   1.981  1.00  0.00           H  
CONECT    1    2   78   79   80
CONECT    2    3   81   82
CONECT    3    4    5   83
CONECT    4   84   85   86
CONECT    5    6   76   87
CONECT    6    7   88
CONECT    7    8    8    9
CONECT    9   10   20   89
CONECT   10   11   90   91
CONECT   11   12   12   19
CONECT   12   13   92
CONECT   13   14   93
CONECT   14   15   15   19
CONECT   15   16   94
CONECT   16   17   17   95
CONECT   17   18   96
CONECT   18   19   19   97
CONECT   20   21   98
CONECT   21   22   22   23
CONECT   23   24   31   99
CONECT   24   25  100  101
CONECT   25   26   26   30
CONECT   26   27  102
CONECT   27   28   28  103
CONECT   28   29  104
CONECT   29   30   30  105
CONECT   30  106
CONECT   31   32  107
CONECT   32   33   33   34
CONECT   34   35   42  108
CONECT   35   36  109  110
CONECT   36   37   37   41
CONECT   37   38  111
CONECT   38   39   39  112
CONECT   39   40  113
CONECT   40   41   41  114
CONECT   41  115
CONECT   42   43  116
CONECT   43   44   44   45
CONECT   45   46   49  117
CONECT   46   47  118  119
CONECT   47   48  120  121
CONECT   48   49  122  123
CONECT   49   50
CONECT   50   51   51   52
CONECT   52   53   58  124
CONECT   53   54  125  126
CONECT   54   55  127  128
CONECT   55   56   57   57
CONECT   56  129  130  131
CONECT   58   59  132
CONECT   59   60   60   61
CONECT   61   62   66  133
CONECT   62   63  134  135
CONECT   63   64   65  136
CONECT   64  137  138  139
CONECT   65  140  141  142
CONECT   66   67  143
CONECT   67   68   68   69
CONECT   69   70   75  144
CONECT   70   71  145  146
CONECT   71   72  147  148
CONECT   72   73   74   74
CONECT   73  149  150  151
CONECT   75   76  152
CONECT   76   77   77
END
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SMILES for HMDB0036551 (Cyclolinopeptide G)

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](CCS(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS(C)=O)NC1=O
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INCHI for HMDB0036551 (Cyclolinopeptide G)

InChI=1S/C56H75N9O10S2/c1-7-35(4)48-55(72)58-41(24-27-76(5)74)49(66)60-43(29-34(2)3)50(67)59-42(25-28-77(6)75)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?,77?/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]-15,21-bis(2-methanesulphinylethyl)-18-(2-methylpropyl)-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 FormulaC56H75N9O10S2
Average Molecular Weight1098.379
Monoisotopic Molecular Weight1097.507831045
IUPAC Name(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-12-(butan-2-yl)-9-(1H-indol-3-ylmethyl)-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-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)-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-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](CCS(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS(C)=O)NC1=O
InChI Identifier
InChI=1S/C56H75N9O10S2/c1-7-35(4)48-55(72)58-41(24-27-76(5)74)49(66)60-43(29-34(2)3)50(67)59-42(25-28-77(6)75)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?,77?/m0/s1
InChI KeyMGTCVHJATWUGDT-VAFFMOIVSA-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
  • Azacycle
  • Organoheterocyclic compound
  • Sulfinyl compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen 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 Solubility0.06 g/LALOGPS
logP2.56ALOGPS
logP0.19ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)11.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area273.94 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity295.97 m³·mol⁻¹ChemAxon
Polarizability116.38 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]-356.50530932474
DeepCCS[M+Na]+330.49530932474
AllCCS[M+H]+337.632859911
AllCCS[M+H-H2O]+338.132859911
AllCCS[M+NH4]+337.232859911
AllCCS[M+Na]+337.032859911
AllCCS[M-H]-209.232859911
AllCCS[M+Na-2H]-214.732859911
AllCCS[M+HCOO]-220.732859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide G 10V, Negative-QTOFsplash10-03di-9000000000-81219a6c143dc7fa893f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide G 20V, Negative-QTOFsplash10-03di-9000000000-e2c96a78a1ad761811682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide G 40V, Negative-QTOFsplash10-03di-9000000000-d9b6a329012dd852bae02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide G 10V, Positive-QTOFsplash10-000t-9000000000-c062a28419ee37878bb72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide G 20V, Positive-QTOFsplash10-001i-9000000000-2a0d8a68d4eea645db082017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide G 40V, Positive-QTOFsplash10-00e9-9100000005-9b83592843d2561ac64b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide G 10V, Negative-QTOFsplash10-0002-9000000000-b47591d465c4a05968b82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide G 20V, Negative-QTOFsplash10-016s-9100000017-a91daf394653af53f18e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide G 40V, Negative-QTOFsplash10-003u-6900000023-5a068a4402092ed51b732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide G 10V, Positive-QTOFsplash10-0002-9000000000-fbd25f74cd409469ccd02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide G 20V, Positive-QTOFsplash10-000t-9000000000-e97f003e846347799b5b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide G 40V, Positive-QTOFsplash10-001i-9600000000-7257a373be11b2885d222021-09-22Wishart 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 IDFDB015454
KNApSAcK IDC00027044
Chemspider ID4911169
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6398539
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.. .