Hmdb loader

Showing metabocard for Cyclolinopeptide F (HMDB0036479)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:37:23 UTC
Update Date2022-03-07 02:54:56 UTC
HMDB IDHMDB0036479
Secondary Accession Numbers
  • HMDB36479
Metabolite Identification
Common NameCyclolinopeptide F
DescriptionCyclolinopeptide F 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 F has been detected, but not quantified in, several different foods, such as black tea, herbal tea, green tea, teas (Camellia sinensis), and red tea. This could make cyclolinopeptide F a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyclolinopeptide F.
Structure
Data?1563862882
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036479 (Cyclolinopeptide F)


  Mrv0541 01081309052D          

 77 82  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
    3.2218    3.0457    0.0000 O   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
    1.8154    6.3825    0.0000 H   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
  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
 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 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  0  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
 53 55  2  0  0  0  0
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 58 62  1  0  0  0  0
 51 63  1  1  0  0  0
 54 44  1  0  0  0  0
 63 64  1  0  0  0  0
 68 64  2  0  0  0  0
 64 69  1  0  0  0  0
 65 66  1  0  0  0  0
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 34 70  1  6  0  0  0
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 72 74  1  0  0  0  0
 47 75  1  6  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036479 (Cyclolinopeptide F)

HMDB0036479
     RDKit          3D
Cyclolinopeptide F
149154  0  0  0  0  0  0  0  0999 V2000
    7.1559   -2.5808   -3.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922   -1.1428   -2.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6220   -0.5779   -3.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2139   -0.8386   -1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9243   -1.2070   -0.7964 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6845   -2.6249   -0.8559 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -3.3267   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -4.1917   -1.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619   -3.1754    0.1655 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5920   -4.2696    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583   -5.6548    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -6.7819    2.0377 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.5724   -6.5880    3.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1821   -6.4659    2.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348   -3.3569   -0.5736 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480   -2.6712   -0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -1.9372   -1.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393   -2.5805    0.2683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1706   -3.5481    1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215   -4.9514    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -3.5020    2.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -2.8033   -0.5116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -2.7593   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146   -3.8277   -0.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -1.7578    0.4222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8874   -2.3111    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8032   -2.9652    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9780   -4.3570   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8899   -4.6585   -0.9394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3469   -3.5311   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2855   -3.2882   -2.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5830   -2.0041   -2.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9192   -0.9655   -2.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9788   -1.2222   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6796   -2.4955   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813   -0.5153   -0.3060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373    0.7616    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8219    1.5681   -0.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939    1.1693    1.4746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9373    1.1017    2.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0870    2.0023    2.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0305    3.3221    3.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206    4.1611    3.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3374    3.7089    2.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4235    2.4013    2.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3037    1.5636    2.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    2.5318    1.4038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    3.4588    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    4.5230    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225    3.4393   -0.9064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7216    3.4246   -2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5561    4.6277   -2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172    4.7553   -1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387    5.9521   -1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812    7.0443   -2.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072    6.9445   -2.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0152    5.7606   -2.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    2.4311   -0.9798 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991    2.5838   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482    2.0456   -1.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401    3.2629    0.0429 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9837    4.6098    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    5.5338   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090    4.7563   -1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329    3.6340   -0.4893 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474    3.0111   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977    3.7023   -0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562    1.5529    0.0930 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8042    1.2924    1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976    1.7428    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260    1.2267    3.1226 S   0  0  0  0  0  4  0  0  0  0  0  0
    8.5233    1.7671    3.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292    1.7345    4.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    0.8901   -1.1057 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7792   -0.4361   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0652   -1.1315   -2.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0036479 (Cyclolinopeptide F)


  Mrv0541 01081309052D          

 77 82  0  0  0  0            999 V2000
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 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
 53 55  2  0  0  0  0
 54 56  1  1  0  0  0
 56 57  1  0  0  0  0
 58 57  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 58 62  1  0  0  0  0
 51 63  1  1  0  0  0
 54 44  1  0  0  0  0
 63 64  1  0  0  0  0
 68 64  2  0  0  0  0
 64 69  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 65 69  2  0  0  0  0
 34 70  1  6  0  0  0
 19 71  1  1  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 47 75  1  6  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036479

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@H](CCS(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS(C)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC3=CC=CC=C13)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC2=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C55H73N9O10S2/c1-33(2)28-42-49(66)58-41(24-27-76(6)74)55(72)64-25-15-22-46(64)53(70)62-44(30-36-18-11-8-12-19-36)51(68)60-43(29-35-16-9-7-10-17-35)50(67)61-45(31-37-32-56-39-21-14-13-20-38(37)39)52(69)63-47(34(3)4)54(71)57-40(48(65)59-42)23-26-75(5)73/h7-14,16-21,32-34,40-47,56H,15,22-31H2,1-6H3,(H,57,71)(H,58,66)(H,59,65)(H,60,68)(H,61,67)(H,62,70)(H,63,69)/t40-,41-,42-,43-,44-,45-,46-,47-,75?,76?/m0/s1

> <INCHI_KEY>
OPPHXUQOVAMNAS-AEEQZTKLSA-N

> <FORMULA>
C55H73N9O10S2

> <MOLECULAR_WEIGHT>
1084.352

> <EXACT_MASS>
1083.492180981

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
114.45729343267703

> <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-9-(1H-indol-3-ylmethyl)-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-12-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
-0.25823910466666666

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.809203598376302

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.38667198068983

> <JCHEM_POLAR_SURFACE_AREA>
273.93999999999994

> <JCHEM_REFRACTIVITY>
291.3717999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-12-isopropyl-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-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 HMDB0036479 (Cyclolinopeptide F)

HMDB0036479
     RDKit          3D
Cyclolinopeptide F
149154  0  0  0  0  0  0  0  0999 V2000
    7.1559   -2.5808   -3.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922   -1.1428   -2.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6220   -0.5779   -3.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2139   -0.8386   -1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9243   -1.2070   -0.7964 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6845   -2.6249   -0.8559 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -3.3267   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -4.1917   -1.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619   -3.1754    0.1655 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5920   -4.2696    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583   -5.6548    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -6.7819    2.0377 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.5724   -6.5880    3.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1821   -6.4659    2.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348   -3.3569   -0.5736 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480   -2.6712   -0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -1.9372   -1.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393   -2.5805    0.2683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1706   -3.5481    1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215   -4.9514    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -3.5020    2.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -2.8033   -0.5116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -2.7593   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146   -3.8277   -0.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -1.7578    0.4222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8874   -2.3111    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8032   -2.9652    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9780   -4.3570   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8899   -4.6585   -0.9394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3469   -3.5311   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2855   -3.2882   -2.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5830   -2.0041   -2.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9192   -0.9655   -2.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9788   -1.2222   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6796   -2.4955   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813   -0.5153   -0.3060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373    0.7616    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8219    1.5681   -0.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939    1.1693    1.4746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9373    1.1017    2.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0870    2.0023    2.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0305    3.3221    3.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206    4.1611    3.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3374    3.7089    2.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4235    2.4013    2.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3037    1.5636    2.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    2.5318    1.4038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    3.4588    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    4.5230    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225    3.4393   -0.9064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7216    3.4246   -2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5561    4.6277   -2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172    4.7553   -1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387    5.9521   -1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812    7.0443   -2.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072    6.9445   -2.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0152    5.7606   -2.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    2.4311   -0.9798 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991    2.5838   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482    2.0456   -1.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401    3.2629    0.0429 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9837    4.6098    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    5.5338   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090    4.7563   -1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329    3.6340   -0.4893 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474    3.0111   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977    3.7023   -0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562    1.5529    0.0930 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8042    1.2924    1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976    1.7428    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260    1.2267    3.1226 S   0  0  0  0  0  4  0  0  0  0  0  0
    8.5233    1.7671    3.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292    1.7345    4.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    0.8901   -1.1057 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7792   -0.4361   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0652   -1.1315   -2.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1412   -2.9821   -3.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8867   -3.2362   -2.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3004   -2.6375   -4.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5250   -0.5860   -3.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4278   -1.2773   -3.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5422   -0.4095   -4.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7518    0.4220   -3.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5235    0.2036   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0025   -1.4922   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0904   -0.9820    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781   -3.2128   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602   -2.2404    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -4.1056    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -4.0416    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320   -5.8444   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581   -5.8529    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -7.0331    4.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417   -7.0779    2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353   -5.5199    3.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099   -4.2310   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -1.5206    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -3.3529    2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -5.3707    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867   -5.6199    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -4.9335   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -3.8125    1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -4.1053    3.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -2.4553    2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151   -3.0645   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339   -1.4056    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6478   -3.0040    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4175   -1.4680    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4876   -5.1151    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2389   -5.6147   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7838   -4.1287   -2.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3137   -1.8721   -3.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1461    0.0620   -2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4749   -0.4156   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048   -0.4706   -1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262    0.4995    1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2058    0.0373    2.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760    1.3992    3.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835    3.6793    3.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0598    5.1966    3.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2198    4.3531    2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3883    2.0734    1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4929    0.5643    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    2.8467    2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043    4.4601   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043    2.5528   -2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357    3.4146   -3.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2724    3.9038   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5344    6.0344   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5101    8.0013   -2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781    7.8115   -3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135    5.7202   -3.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103    1.4444   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082    2.6431    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    4.8612    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    4.6787    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463    5.8920   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    6.4611   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628    4.4386   -2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640    5.4312   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    1.2690    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    1.8613    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398    0.2284    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    1.1964    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4127    2.8034    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1411    1.3093    2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8957    1.3613    4.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6351    2.8556    3.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4925    1.5249   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  9 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 25 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 39 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 50 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
 64 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
 35 27  1  0
 46 41  1  0
 57 52  1  0
 65 61  1  0
 35 30  1  0
  1 77  1  0
  1 78  1  0
  1 79  1  0
  2 80  1  0
  3 81  1  0
  3 82  1  0
  3 83  1  0
  4 84  1  0
  4 85  1  0
  5 86  1  1
  6 87  1  0
  9 88  1  1
 10 89  1  0
 10 90  1  0
 11 91  1  0
 11 92  1  0
 13 93  1  0
 13 94  1  0
 13 95  1  0
 15 96  1  0
 18 97  1  1
 19 98  1  0
 20 99  1  0
 20100  1  0
 20101  1  0
 21102  1  0
 21103  1  0
 21104  1  0
 22105  1  0
 25106  1  1
 26107  1  0
 26108  1  0
 28109  1  0
 29110  1  0
 31111  1  0
 32112  1  0
 33113  1  0
 34114  1  0
 36115  1  0
 39116  1  1
 40117  1  0
 40118  1  0
 42119  1  0
 43120  1  0
 44121  1  0
 45122  1  0
 46123  1  0
 47124  1  0
 50125  1  6
 51126  1  0
 51127  1  0
 53128  1  0
 54129  1  0
 55130  1  0
 56131  1  0
 57132  1  0
 58133  1  0
 61134  1  1
 62135  1  0
 62136  1  0
 63137  1  0
 63138  1  0
 64139  1  0
 64140  1  0
 68141  1  1
 69142  1  0
 69143  1  0
 70144  1  0
 70145  1  0
 72146  1  0
 72147  1  0
 72148  1  0
 74149  1  0
M  END
Download

PDB for HMDB0036479 (Cyclolinopeptide F)

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  O   UNK     0       6.014   5.685   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.681   5.685   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.348  12.615   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.078   8.737   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.615   8.818   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       6.014  10.305   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.722  11.144   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.526  10.175   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.642  12.682   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      15.350  12.615   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      15.350  15.695   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.683  14.925   0.000  0.00  0.00           C+0
HETATM   40  S   UNK     0      18.017  15.695   0.000  0.00  0.00           S+0
HETATM   41  C   UNK     0      19.351  14.925   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.017  17.235   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      12.682  15.695   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0       3.270  13.381   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0       5.933  13.521   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.682  17.235   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.349  18.005   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      14.016  18.005   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0      11.272  19.541   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       7.271  20.311   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.937  18.001   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       4.603  17.231   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       4.603  15.691   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.270  14.921   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.937  14.921   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.936  15.691   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.602  14.921   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.602  13.381   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.731  15.691   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.065  14.921   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.065  13.381   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.731  12.611   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.937  19.541   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.603  20.311   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.270  22.621   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.936  21.851   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.936  20.311   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       3.270  19.541   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.603  21.851   0.000  0.00  0.00           C+0
HETATM   70  H   UNK     0       3.389  11.914   0.000  0.00  0.00           H+0
HETATM   71  C   UNK     0      14.016  10.305   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      14.016   8.765   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      15.350   7.995   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      12.682   7.995   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      10.035  17.202   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       8.715  16.835   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      10.452  15.720   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   71                                                  
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   70                                             
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   75                                                  
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   34                                                            
CONECT   71   19   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75   47   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  164    0
END
Download

3D PDB for HMDB0036479 (Cyclolinopeptide F)

COMPND    HMDB0036479
HETATM    1  C1  UNL     1       7.156  -2.581  -3.340  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.292  -1.143  -2.944  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.622  -0.578  -3.482  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.214  -0.839  -1.492  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.924  -1.207  -0.796  1.00  0.00           C  
HETATM    6  N1  UNL     1       5.685  -2.625  -0.856  1.00  0.00           N  
HETATM    7  C6  UNL     1       4.492  -3.327  -0.849  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.247  -4.192  -1.733  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.362  -3.175   0.166  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.592  -4.270   1.207  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.558  -5.655   0.635  1.00  0.00           C  
HETATM   12  S1  UNL     1       3.842  -6.782   2.038  1.00  0.00           S  
HETATM   13  C10 UNL     1       2.572  -6.588   3.288  1.00  0.00           C  
HETATM   14  O2  UNL     1       5.182  -6.466   2.674  1.00  0.00           O  
HETATM   15  N2  UNL     1       2.135  -3.357  -0.574  1.00  0.00           N  
HETATM   16  C11 UNL     1       0.948  -2.671  -0.650  1.00  0.00           C  
HETATM   17  O3  UNL     1       0.754  -1.937  -1.712  1.00  0.00           O  
HETATM   18  C12 UNL     1      -0.239  -2.580   0.268  1.00  0.00           C  
HETATM   19  C13 UNL     1      -0.171  -3.548   1.392  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.121  -4.951   0.797  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.319  -3.502   2.330  1.00  0.00           C  
HETATM   22  N3  UNL     1      -1.425  -2.803  -0.512  1.00  0.00           N  
HETATM   23  C16 UNL     1      -2.772  -2.759  -0.221  1.00  0.00           C  
HETATM   24  O4  UNL     1      -3.415  -3.828  -0.601  1.00  0.00           O  
HETATM   25  C17 UNL     1      -3.609  -1.758   0.422  1.00  0.00           C  
HETATM   26  C18 UNL     1      -4.887  -2.311   0.977  1.00  0.00           C  
HETATM   27  C19 UNL     1      -5.803  -2.965   0.064  1.00  0.00           C  
HETATM   28  C20 UNL     1      -5.978  -4.357  -0.006  1.00  0.00           C  
HETATM   29  N4  UNL     1      -6.890  -4.658  -0.939  1.00  0.00           N  
HETATM   30  C21 UNL     1      -7.347  -3.531  -1.510  1.00  0.00           C  
HETATM   31  C22 UNL     1      -8.286  -3.288  -2.509  1.00  0.00           C  
HETATM   32  C23 UNL     1      -8.583  -2.004  -2.917  1.00  0.00           C  
HETATM   33  C24 UNL     1      -7.919  -0.965  -2.302  1.00  0.00           C  
HETATM   34  C25 UNL     1      -6.979  -1.222  -1.301  1.00  0.00           C  
HETATM   35  C26 UNL     1      -6.680  -2.495  -0.893  1.00  0.00           C  
HETATM   36  N5  UNL     1      -3.781  -0.515  -0.306  1.00  0.00           N  
HETATM   37  C27 UNL     1      -3.937   0.762   0.357  1.00  0.00           C  
HETATM   38  O5  UNL     1      -4.822   1.568  -0.020  1.00  0.00           O  
HETATM   39  C28 UNL     1      -3.094   1.169   1.475  1.00  0.00           C  
HETATM   40  C29 UNL     1      -3.937   1.102   2.775  1.00  0.00           C  
HETATM   41  C30 UNL     1      -5.087   2.002   2.746  1.00  0.00           C  
HETATM   42  C31 UNL     1      -5.031   3.322   3.167  1.00  0.00           C  
HETATM   43  C32 UNL     1      -6.121   4.161   3.139  1.00  0.00           C  
HETATM   44  C33 UNL     1      -7.337   3.709   2.681  1.00  0.00           C  
HETATM   45  C34 UNL     1      -7.423   2.401   2.256  1.00  0.00           C  
HETATM   46  C35 UNL     1      -6.304   1.564   2.293  1.00  0.00           C  
HETATM   47  N6  UNL     1      -2.591   2.532   1.404  1.00  0.00           N  
HETATM   48  C36 UNL     1      -2.559   3.459   0.383  1.00  0.00           C  
HETATM   49  O6  UNL     1      -3.269   4.523   0.548  1.00  0.00           O  
HETATM   50  C37 UNL     1      -1.823   3.439  -0.906  1.00  0.00           C  
HETATM   51  C38 UNL     1      -2.722   3.425  -2.131  1.00  0.00           C  
HETATM   52  C39 UNL     1      -3.556   4.628  -2.190  1.00  0.00           C  
HETATM   53  C40 UNL     1      -4.817   4.755  -1.696  1.00  0.00           C  
HETATM   54  C41 UNL     1      -5.539   5.952  -1.801  1.00  0.00           C  
HETATM   55  C42 UNL     1      -4.981   7.044  -2.414  1.00  0.00           C  
HETATM   56  C43 UNL     1      -3.707   6.944  -2.922  1.00  0.00           C  
HETATM   57  C44 UNL     1      -3.015   5.761  -2.810  1.00  0.00           C  
HETATM   58  N7  UNL     1      -0.794   2.431  -0.980  1.00  0.00           N  
HETATM   59  C45 UNL     1       0.599   2.584  -0.945  1.00  0.00           C  
HETATM   60  O7  UNL     1       1.248   2.046  -1.927  1.00  0.00           O  
HETATM   61  C46 UNL     1       1.440   3.263   0.043  1.00  0.00           C  
HETATM   62  C47 UNL     1       0.984   4.610   0.505  1.00  0.00           C  
HETATM   63  C48 UNL     1       1.345   5.534  -0.595  1.00  0.00           C  
HETATM   64  C49 UNL     1       2.409   4.756  -1.372  1.00  0.00           C  
HETATM   65  N8  UNL     1       2.733   3.634  -0.489  1.00  0.00           N  
HETATM   66  C50 UNL     1       3.947   3.011  -0.170  1.00  0.00           C  
HETATM   67  O8  UNL     1       4.998   3.702  -0.102  1.00  0.00           O  
HETATM   68  C51 UNL     1       4.056   1.553   0.093  1.00  0.00           C  
HETATM   69  C52 UNL     1       4.804   1.292   1.333  1.00  0.00           C  
HETATM   70  C53 UNL     1       6.198   1.743   1.475  1.00  0.00           C  
HETATM   71  S2  UNL     1       6.826   1.227   3.123  1.00  0.00           S  
HETATM   72  C54 UNL     1       8.523   1.767   3.313  1.00  0.00           C  
HETATM   73  O9  UNL     1       5.929   1.735   4.224  1.00  0.00           O  
HETATM   74  N9  UNL     1       4.452   0.890  -1.106  1.00  0.00           N  
HETATM   75  C55 UNL     1       4.779  -0.436  -1.372  1.00  0.00           C  
HETATM   76  O10 UNL     1       4.065  -1.131  -2.192  1.00  0.00           O  
HETATM   77  H1  UNL     1       6.141  -2.982  -3.202  1.00  0.00           H  
HETATM   78  H2  UNL     1       7.887  -3.236  -2.860  1.00  0.00           H  
HETATM   79  H3  UNL     1       7.300  -2.637  -4.474  1.00  0.00           H  
HETATM   80  H4  UNL     1       6.525  -0.586  -3.545  1.00  0.00           H  
HETATM   81  H5  UNL     1       9.428  -1.277  -3.260  1.00  0.00           H  
HETATM   82  H6  UNL     1       8.542  -0.409  -4.596  1.00  0.00           H  
HETATM   83  H7  UNL     1       8.752   0.422  -3.036  1.00  0.00           H  
HETATM   84  H8  UNL     1       7.523   0.204  -1.259  1.00  0.00           H  
HETATM   85  H9  UNL     1       8.003  -1.492  -0.998  1.00  0.00           H  
HETATM   86  H10 UNL     1       6.090  -0.982   0.277  1.00  0.00           H  
HETATM   87  H11 UNL     1       6.578  -3.213  -0.898  1.00  0.00           H  
HETATM   88  H12 UNL     1       3.460  -2.240   0.716  1.00  0.00           H  
HETATM   89  H13 UNL     1       2.888  -4.106   2.027  1.00  0.00           H  
HETATM   90  H14 UNL     1       4.604  -4.042   1.646  1.00  0.00           H  
HETATM   91  H15 UNL     1       4.332  -5.844  -0.113  1.00  0.00           H  
HETATM   92  H16 UNL     1       2.558  -5.853   0.223  1.00  0.00           H  
HETATM   93  H17 UNL     1       2.967  -7.033   4.224  1.00  0.00           H  
HETATM   94  H18 UNL     1       1.642  -7.078   2.954  1.00  0.00           H  
HETATM   95  H19 UNL     1       2.335  -5.520   3.470  1.00  0.00           H  
HETATM   96  H20 UNL     1       2.210  -4.231  -1.229  1.00  0.00           H  
HETATM   97  H21 UNL     1      -0.296  -1.521   0.648  1.00  0.00           H  
HETATM   98  H22 UNL     1       0.733  -3.353   2.018  1.00  0.00           H  
HETATM   99  H23 UNL     1      -1.172  -5.371   0.817  1.00  0.00           H  
HETATM  100  H24 UNL     1       0.487  -5.620   1.420  1.00  0.00           H  
HETATM  101  H25 UNL     1       0.148  -4.934  -0.266  1.00  0.00           H  
HETATM  102  H26 UNL     1      -2.295  -3.812   1.928  1.00  0.00           H  
HETATM  103  H27 UNL     1      -1.127  -4.105   3.257  1.00  0.00           H  
HETATM  104  H28 UNL     1      -1.418  -2.455   2.688  1.00  0.00           H  
HETATM  105  H29 UNL     1      -1.215  -3.064  -1.548  1.00  0.00           H  
HETATM  106  H30 UNL     1      -3.034  -1.406   1.346  1.00  0.00           H  
HETATM  107  H31 UNL     1      -4.648  -3.004   1.845  1.00  0.00           H  
HETATM  108  H32 UNL     1      -5.417  -1.468   1.466  1.00  0.00           H  
HETATM  109  H33 UNL     1      -5.488  -5.115   0.581  1.00  0.00           H  
HETATM  110  H34 UNL     1      -7.239  -5.615  -1.228  1.00  0.00           H  
HETATM  111  H35 UNL     1      -8.784  -4.129  -2.966  1.00  0.00           H  
HETATM  112  H36 UNL     1      -9.314  -1.872  -3.690  1.00  0.00           H  
HETATM  113  H37 UNL     1      -8.146   0.062  -2.615  1.00  0.00           H  
HETATM  114  H38 UNL     1      -6.475  -0.416  -0.823  1.00  0.00           H  
HETATM  115  H39 UNL     1      -3.805  -0.471  -1.363  1.00  0.00           H  
HETATM  116  H40 UNL     1      -2.226   0.499   1.649  1.00  0.00           H  
HETATM  117  H41 UNL     1      -4.206   0.037   2.970  1.00  0.00           H  
HETATM  118  H42 UNL     1      -3.276   1.399   3.614  1.00  0.00           H  
HETATM  119  H43 UNL     1      -4.084   3.679   3.528  1.00  0.00           H  
HETATM  120  H44 UNL     1      -6.060   5.197   3.473  1.00  0.00           H  
HETATM  121  H45 UNL     1      -8.220   4.353   2.646  1.00  0.00           H  
HETATM  122  H46 UNL     1      -8.388   2.073   1.902  1.00  0.00           H  
HETATM  123  H47 UNL     1      -6.493   0.564   1.937  1.00  0.00           H  
HETATM  124  H48 UNL     1      -2.181   2.847   2.348  1.00  0.00           H  
HETATM  125  H49 UNL     1      -1.304   4.460  -1.040  1.00  0.00           H  
HETATM  126  H50 UNL     1      -3.404   2.553  -2.150  1.00  0.00           H  
HETATM  127  H51 UNL     1      -2.036   3.415  -3.022  1.00  0.00           H  
HETATM  128  H52 UNL     1      -5.272   3.904  -1.216  1.00  0.00           H  
HETATM  129  H53 UNL     1      -6.534   6.034  -1.405  1.00  0.00           H  
HETATM  130  H54 UNL     1      -5.510   8.001  -2.518  1.00  0.00           H  
HETATM  131  H55 UNL     1      -3.278   7.812  -3.403  1.00  0.00           H  
HETATM  132  H56 UNL     1      -2.014   5.720  -3.224  1.00  0.00           H  
HETATM  133  H57 UNL     1      -1.210   1.444  -1.075  1.00  0.00           H  
HETATM  134  H58 UNL     1       1.608   2.643   0.961  1.00  0.00           H  
HETATM  135  H59 UNL     1       1.665   4.861   1.374  1.00  0.00           H  
HETATM  136  H60 UNL     1      -0.019   4.679   0.919  1.00  0.00           H  
HETATM  137  H61 UNL     1       0.546   5.892  -1.240  1.00  0.00           H  
HETATM  138  H62 UNL     1       1.801   6.461  -0.147  1.00  0.00           H  
HETATM  139  H63 UNL     1       2.063   4.439  -2.362  1.00  0.00           H  
HETATM  140  H64 UNL     1       3.264   5.431  -1.503  1.00  0.00           H  
HETATM  141  H65 UNL     1       2.969   1.269   0.361  1.00  0.00           H  
HETATM  142  H66 UNL     1       4.222   1.861   2.143  1.00  0.00           H  
HETATM  143  H67 UNL     1       4.640   0.228   1.682  1.00  0.00           H  
HETATM  144  H68 UNL     1       6.855   1.196   0.771  1.00  0.00           H  
HETATM  145  H69 UNL     1       6.413   2.803   1.326  1.00  0.00           H  
HETATM  146  H70 UNL     1       9.141   1.309   2.518  1.00  0.00           H  
HETATM  147  H71 UNL     1       8.896   1.361   4.274  1.00  0.00           H  
HETATM  148  H72 UNL     1       8.635   2.856   3.296  1.00  0.00           H  
HETATM  149  H73 UNL     1       4.492   1.525  -1.979  1.00  0.00           H  
CONECT    1    2   77   78   79
CONECT    2    3    4   80
CONECT    3   81   82   83
CONECT    4    5   84   85
CONECT    5    6   75   86
CONECT    6    7   87
CONECT    7    8    8    9
CONECT    9   10   15   88
CONECT   10   11   89   90
CONECT   11   12   91   92
CONECT   12   13   14   14
CONECT   13   93   94   95
CONECT   15   16   96
CONECT   16   17   17   18
CONECT   18   19   22   97
CONECT   19   20   21   98
CONECT   20   99  100  101
CONECT   21  102  103  104
CONECT   22   23  105
CONECT   23   24   24   25
CONECT   25   26   36  106
CONECT   26   27  107  108
CONECT   27   28   28   35
CONECT   28   29  109
CONECT   29   30  110
CONECT   30   31   31   35
CONECT   31   32  111
CONECT   32   33   33  112
CONECT   33   34  113
CONECT   34   35   35  114
CONECT   36   37  115
CONECT   37   38   38   39
CONECT   39   40   47  116
CONECT   40   41  117  118
CONECT   41   42   42   46
CONECT   42   43  119
CONECT   43   44   44  120
CONECT   44   45  121
CONECT   45   46   46  122
CONECT   46  123
CONECT   47   48  124
CONECT   48   49   49   50
CONECT   50   51   58  125
CONECT   51   52  126  127
CONECT   52   53   53   57
CONECT   53   54  128
CONECT   54   55   55  129
CONECT   55   56  130
CONECT   56   57   57  131
CONECT   57  132
CONECT   58   59  133
CONECT   59   60   60   61
CONECT   61   62   65  134
CONECT   62   63  135  136
CONECT   63   64  137  138
CONECT   64   65  139  140
CONECT   65   66
CONECT   66   67   67   68
CONECT   68   69   74  141
CONECT   69   70  142  143
CONECT   70   71  144  145
CONECT   71   72   73   73
CONECT   72  146  147  148
CONECT   74   75  149
CONECT   75   76   76
END
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SMILES for HMDB0036479 (Cyclolinopeptide F)

[H][C@@]12CCCN1C(=O)[C@H](CCS(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS(C)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC3=CC=CC=C13)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC2=O)C(C)C
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INCHI for HMDB0036479 (Cyclolinopeptide F)

InChI=1S/C55H73N9O10S2/c1-33(2)28-42-49(66)58-41(24-27-76(6)74)55(72)64-25-15-22-46(64)53(70)62-44(30-36-18-11-8-12-19-36)51(68)60-43(29-35-16-9-7-10-17-35)50(67)61-45(31-37-32-56-39-21-14-13-20-38(37)39)52(69)63-47(34(3)4)54(71)57-40(48(65)59-42)23-26-75(5)73/h7-14,16-21,32-34,40-47,56H,15,22-31H2,1-6H3,(H,57,71)(H,58,66)(H,59,65)(H,60,68)(H,61,67)(H,62,70)(H,63,69)/t40-,41-,42-,43-,44-,45-,46-,47-,75?,76?/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(3S,6S,9S,12S,15S,18S,21S,26AS)-3,6-dibenzyl-1,4,7,10,13,16,19-heptahydroxy-9-[(1H-indol-3-yl)methyl]-15,21-bis(2-methanesulphinylethyl)-18-(2-methylpropyl)-12-(propan-2-yl)-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 FormulaC55H73N9O10S2
Average Molecular Weight1084.352
Monoisotopic Molecular Weight1083.492180981
IUPAC 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-(propan-2-yl)-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)-12-isopropyl-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-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
[H][C@@]12CCCN1C(=O)[C@H](CCS(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS(C)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC3=CC=CC=C13)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC2=O)C(C)C
InChI Identifier
InChI=1S/C55H73N9O10S2/c1-33(2)28-42-49(66)58-41(24-27-76(6)74)55(72)64-25-15-22-46(64)53(70)62-44(30-36-18-11-8-12-19-36)51(68)60-43(29-35-16-9-7-10-17-35)50(67)61-45(31-37-32-56-39-21-14-13-20-38(37)39)52(69)63-47(34(3)4)54(71)57-40(48(65)59-42)23-26-75(5)73/h7-14,16-21,32-34,40-47,56H,15,22-31H2,1-6H3,(H,57,71)(H,58,66)(H,59,65)(H,60,68)(H,61,67)(H,62,70)(H,63,69)/t40-,41-,42-,43-,44-,45-,46-,47-,75?,76?/m0/s1
InChI KeyOPPHXUQOVAMNAS-AEEQZTKLSA-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 Solubility0.068 g/LALOGPS
logP2.29ALOGPS
logP-0.26ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)11.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area273.94 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity291.37 m³·mol⁻¹ChemAxon
Polarizability114.46 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]-352.33730932474
DeepCCS[M+Na]+326.11330932474
AllCCS[M+H]+333.932859911
AllCCS[M+H-H2O]+334.432859911
AllCCS[M+NH4]+333.532859911
AllCCS[M+Na]+333.332859911
AllCCS[M-H]-209.432859911
AllCCS[M+Na-2H]-214.932859911
AllCCS[M+HCOO]-220.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.0 minutes32390414
Predicted by Siyang on May 30, 202218.9721 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.12 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid105.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4781.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid123.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid315.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid168.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid259.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid594.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid588.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)418.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1707.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid944.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2526.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid500.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid515.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate209.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA342.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide F 10V, Negative-QTOFsplash10-03di-9000000001-618548ae21e80b1d0aa22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide F 20V, Negative-QTOFsplash10-03di-9000000000-d71463448097c34019332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide F 40V, Negative-QTOFsplash10-03di-9000000000-c45a0704ee4abe44b6392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide F 10V, Positive-QTOFsplash10-001i-9000000000-f80d5ed68e3aedc28dc32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide F 20V, Positive-QTOFsplash10-0159-9000000000-ca5aa39d346de1a5f5f22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide F 40V, Positive-QTOFsplash10-0a4i-9100000005-10b0ba0ace06c735863b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide F 10V, Positive-QTOFsplash10-001i-9000000000-73efc932795c8eb5d14a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide F 20V, Positive-QTOFsplash10-05gi-9000000008-23eab8e670092176b4dc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide F 40V, Positive-QTOFsplash10-03di-9100000006-b87863c8c5adc1f675f42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide F 10V, Negative-QTOFsplash10-001i-9000000000-999424a015f5be7570552021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide F 20V, Negative-QTOFsplash10-0002-9000000001-4a6d991ac44d8badad682021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide F 40V, Negative-QTOFsplash10-0059-7700000009-df563c60d678eb580dee2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB015373
KNApSAcK IDC00027043
Chemspider ID4911168
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6398538
PDB IDNot Available
ChEBI ID157786
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.. .