Hmdb loader

Showing metabocard for Cyclolinopeptide I (HMDB0036552)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:42:26 UTC
Update Date2022-03-07 02:54:57 UTC
HMDB IDHMDB0036552
Secondary Accession Numbers
  • HMDB36552
Metabolite Identification
Common NameCyclolinopeptide I
DescriptionCyclolinopeptide I 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 I has been detected, but not quantified in, several different foods, such as black tea, fats and oils, teas (Camellia sinensis), herbal tea, and flaxseeds (Linum usitatissimum). This could make cyclolinopeptide I a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyclolinopeptide I.
Structure
Data?1563862888
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036552 (Cyclolinopeptide I)


  Mrv0541 02241221332D          

 75 80  0  0  1  0            999 V2000
    0.6845   -1.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524   -1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552   -0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.6221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2460    0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184   -0.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893    1.8293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4731    2.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409    2.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316    3.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563    3.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148    4.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384    4.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    3.4070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1347    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011    1.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    2.9887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    2.3851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3050    2.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    3.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674    1.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713    2.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2338    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    0.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377    1.7338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001    1.1302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3586    0.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1333   -0.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547    0.1561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132   -0.6328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5092   -0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -1.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   -0.2145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -0.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5805    0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318    0.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765    0.0185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -1.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -2.5779    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -3.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530   -1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7311   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6816   -1.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4307    1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6455    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3554    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6227    3.4390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4116    3.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1189    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8403    3.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1471    1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4257    2.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064    2.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168    3.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583    3.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3246    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0831    2.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2792    2.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    3.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    3.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    3.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    4.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    5.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    4.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    1.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972    0.0955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318   -0.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    0.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  5 39  1  0  0  0  0
 36 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 32 44  1  1  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 28 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
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 53 54  2  0  0  0  0
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 55 56  2  0  0  0  0
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 48 56  1  0  0  0  0
 24 57  1  1  0  0  0
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 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 58 63  1  0  0  0  0
 20 64  1  6  0  0  0
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 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
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  9 71  1  6  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 73 75  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036552 (Cyclolinopeptide I)

HMDB0036552
     RDKit          3D
Cyclolinopeptide I
148153  0  0  0  0  0  0  0  0999 V2000
   -2.9023   -7.6675    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9034   -6.8350   -1.0494 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522   -5.2942   -1.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929   -4.3104   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201   -3.0547   -0.8438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9628   -3.0974   -1.2782 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616   -3.8655   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -4.6850   -2.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -4.0022    0.0247 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9737   -5.2542    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -6.5293    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   -5.1780    1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -2.8580    0.8663 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -1.8313    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811   -1.3983    1.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499   -1.1360   -0.4865 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1390   -1.4015   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496   -2.7555   -1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -3.2766   -2.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810   -4.5579   -2.4993 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086   -4.8915   -1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6363   -6.0959   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8001   -6.1701    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503   -5.0937    1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252   -3.9193    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503   -3.8067   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    0.2890   -0.3574 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    1.4048   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419    1.8381    0.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    2.2067   -1.2519 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3583    2.6463   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    1.5350   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9914    0.8966   -1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819   -0.1218   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1101   -0.5529   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4330    0.0531    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    1.0780    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    3.3207   -1.7824 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363    4.4310   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    5.5755   -1.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589    4.5857   -0.1719 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0109    4.9779    1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    6.2859    1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    7.4892    1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753    8.7002    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    8.7101    1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172    7.5190    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    6.3566    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    3.4649   -0.1726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    3.1885   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    2.1596   -1.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639    3.8833   -1.0382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6886    5.3716   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952    5.9202    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    4.7646    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    3.7104    0.2027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    2.7122    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029    1.9827    1.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6112    2.3388   -0.5081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8863    2.2254    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1858    3.5358    0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4214    4.9005   -0.1615 S   0  0  0  0  0  4  0  0  0  0  0  0
   -7.7585    4.6744   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1793    5.4914   -0.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3518    1.2275   -1.3864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9243   -0.0123   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5989   -0.2093   -2.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224   -1.2143   -0.6590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2983   -1.4004   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109   -2.5697    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9954   -2.5290    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7487   -2.3828    2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -1.2757    0.2516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336   -2.0007    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099   -1.7513    0.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894   -8.6930    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561   -7.6634   -0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0436   -7.1017    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025   -4.8907   -2.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644   -5.5368   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0036552 (Cyclolinopeptide I)


  Mrv0541 02241221332D          

 75 80  0  0  1  0            999 V2000
    0.6845   -1.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524   -1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0936   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.6221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2460    0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184   -0.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893    1.8293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4731    2.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409    2.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5723    3.4070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6622    0.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6001    1.1302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.1333   -0.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3132   -0.6328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.3467   -1.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7311   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6816   -1.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4307    1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3554    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6227    3.4390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4116    3.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8403    3.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1471    1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7598    3.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    3.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0553    4.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    5.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    4.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    1.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 51 56  1  0  0  0  0
 48 56  1  0  0  0  0
 24 57  1  1  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 58 63  1  0  0  0  0
 20 64  1  6  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 65 70  1  0  0  0  0
  9 71  1  6  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 73 75  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036552

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCC[C@@H]1NC(=O)[C@@H](NC(=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)NC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C55H73N9O9S2/c1-33(2)28-42-49(66)58-41(24-27-75(6)73)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(23-26-74-5)48(65)59-42/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?/m0/s1

> <INCHI_KEY>
GJIDPIIOUZERFG-ONEWMBNISA-N

> <FORMULA>
C55H73N9O9S2

> <MOLECULAR_WEIGHT>
1068.353

> <EXACT_MASS>
1067.497266359

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
113.25750722300923

> <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)-21-(2-methanesulfinylethyl)-18-(2-methylpropyl)-15-[2-(methylsulfanyl)ethyl]-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>
2.66

> <JCHEM_LOGP>
2.117238862333334

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.86694063188291

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.47944173649727

> <JCHEM_POLAR_SURFACE_AREA>
256.87

> <JCHEM_REFRACTIVITY>
289.6151

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-12-isopropyl-21-(2-methanesulfinylethyl)-18-(2-methylpropyl)-15-[2-(methylsulfanyl)ethyl]-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 HMDB0036552 (Cyclolinopeptide I)

HMDB0036552
     RDKit          3D
Cyclolinopeptide I
148153  0  0  0  0  0  0  0  0999 V2000
   -2.9023   -7.6675    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9034   -6.8350   -1.0494 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522   -5.2942   -1.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929   -4.3104   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201   -3.0547   -0.8438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9628   -3.0974   -1.2782 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616   -3.8655   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -4.6850   -2.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -4.0022    0.0247 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9737   -5.2542    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -6.5293    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   -5.1780    1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -2.8580    0.8663 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -1.8313    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811   -1.3983    1.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499   -1.1360   -0.4865 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1390   -1.4015   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496   -2.7555   -1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -3.2766   -2.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810   -4.5579   -2.4993 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086   -4.8915   -1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6363   -6.0959   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8001   -6.1701    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503   -5.0937    1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252   -3.9193    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503   -3.8067   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    0.2890   -0.3574 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    1.4048   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419    1.8381    0.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    2.2067   -1.2519 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3583    2.6463   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    1.5350   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9914    0.8966   -1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819   -0.1218   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1101   -0.5529   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4330    0.0531    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    1.0780    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    3.3207   -1.7824 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363    4.4310   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    5.5755   -1.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589    4.5857   -0.1719 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0109    4.9779    1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    6.2859    1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    7.4892    1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753    8.7002    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    8.7101    1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172    7.5190    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    6.3566    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    3.4649   -0.1726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    3.1885   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    2.1596   -1.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639    3.8833   -1.0382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6886    5.3716   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952    5.9202    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    4.7646    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    3.7104    0.2027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    2.7122    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029    1.9827    1.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6112    2.3388   -0.5081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8863    2.2254    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1858    3.5358    0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4214    4.9005   -0.1615 S   0  0  0  0  0  4  0  0  0  0  0  0
   -7.7585    4.6744   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1793    5.4914   -0.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3518    1.2275   -1.3864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9243   -0.0123   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5989   -0.2093   -2.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224   -1.2143   -0.6590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2983   -1.4004   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109   -2.5697    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9954   -2.5290    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7487   -2.3828    2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -1.2757    0.2516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336   -2.0007    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099   -1.7513    0.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894   -8.6930    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561   -7.6634   -0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0436   -7.1017    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025   -4.8907   -2.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644   -5.5368   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582   -4.0458   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   -4.7733    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713   -2.7102   -1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987   -2.2793   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   -4.2050   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -5.2971    1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -6.7583   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476   -6.6203   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919   -7.3576    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451   -4.2400    1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848   -5.9945    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018   -5.4546    2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -2.8179    1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -1.4707   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044   -1.0374   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608   -0.7255   -1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257   -2.7196   -3.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0766   -5.1402   -3.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413   -6.9563   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351   -7.0906    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6683   -5.1205    2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405   -3.0787    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683    0.4573   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    1.4901   -2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685    3.2124   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2709    3.3006    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8534    1.1921   -2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4383   -0.6280   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8127   -1.3583    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847   -0.2570    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479    1.5172    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    3.2406   -2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    5.5278   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    5.2008    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    4.2147    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    7.4807    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093    9.6208    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806    9.6563    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8820    7.5785    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    5.4393    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012    2.7385    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    3.5032   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357    5.7234   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    5.7516   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227    6.6829    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994    6.4407    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    4.3813    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101    5.0839    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973    3.2512   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6900    1.8161   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6502    1.5115    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3572    3.7701    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1279    3.4261    1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7290    4.7660   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6957    5.4111   -2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7802    3.6695   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442    1.4502   -2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814   -2.1115   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0357   -1.5047   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6811   -0.5080    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244   -3.5437    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4261   -3.5597    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1271   -2.0456    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5648   -1.9378    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2459   -2.9668    2.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8150   -1.3318    2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265   -2.7528    1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9447   -0.6867    1.1351 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
  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
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 16 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 30 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 41 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
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
 59 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
 70 72  1  0
 68 73  1  0
 73 74  1  0
 74 75  2  0
 74  5  1  0
 26 18  1  0
 37 32  1  0
 48 43  1  0
 56 52  1  0
 26 21  1  0
  1 76  1  0
  1 77  1  0
  1 78  1  0
  3 79  1  0
  3 80  1  0
  4 81  1  0
  4 82  1  0
  5 83  1  6
  6 84  1  0
  9 85  1  6
 10 86  1  0
 11 87  1  0
 11 88  1  0
 11 89  1  0
 12 90  1  0
 12 91  1  0
 12 92  1  0
 13 93  1  0
 16 94  1  6
 17 95  1  0
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 19 97  1  0
 20 98  1  0
 22 99  1  0
 23100  1  0
 24101  1  0
 25102  1  0
 27103  1  0
 30104  1  6
 31105  1  0
 31106  1  0
 33107  1  0
 34108  1  0
 35109  1  0
 36110  1  0
 37111  1  0
 38112  1  0
 41113  1  6
 42114  1  0
 42115  1  0
 44116  1  0
 45117  1  0
 46118  1  0
 47119  1  0
 48120  1  0
 49121  1  0
 52122  1  6
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 53124  1  0
 54125  1  0
 54126  1  0
 55127  1  0
 55128  1  0
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 60130  1  0
 60131  1  0
 61132  1  0
 61133  1  0
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 63135  1  0
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 65137  1  0
 68138  1  6
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 69140  1  0
 70141  1  0
 71142  1  0
 71143  1  0
 71144  1  0
 72145  1  0
 72146  1  0
 72147  1  0
 73148  1  0
M  END
Download

PDB for HMDB0036552 (Cyclolinopeptide I)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.278  -3.273   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.338  -2.028   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.836  -1.793   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.041  -0.472   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.266   1.161   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.459   1.392   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.408  -0.192   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -0.284   1.942   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.167   3.415   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.883   4.541   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.503   4.857   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -0.432   6.014   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.225   7.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.214   8.496   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.818   7.689   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.068   6.360   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.118   5.233   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.429   3.683   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       3.619   5.579   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.669   4.452   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.169   4.798   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.086   6.142   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       7.219   3.671   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       8.720   4.017   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.770   2.891   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.703   1.739   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      11.270   3.236   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      12.320   2.110   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.869   0.637   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.315  -0.077   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      10.369   0.291   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       9.918  -1.181   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.417  -1.527   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.114  -3.081   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0       7.367  -0.400   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       5.867  -0.746   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.817   0.380   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.286   1.845   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       3.316   0.035   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       5.746  -2.311   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.924  -3.695   0.000  0.00  0.00           C+0
HETATM   42  S   UNK     0       3.750  -4.812   0.000  0.00  0.00           S+0
HETATM   43  C   UNK     0       4.749  -5.969   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.926  -2.467   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.698  -4.021   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.472  -2.756   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.871   2.400   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.272   3.928   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.730   5.363   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      14.229   6.419   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      15.702   5.969   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.022   6.761   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.369   6.014   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.395   4.474   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.075   3.682   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      15.728   4.429   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.159   5.517   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.671   5.836   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      11.122   7.308   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.623   7.654   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.673   6.527   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.222   5.055   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      11.721   4.709   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.152   5.959   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.070   7.051   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.569   6.706   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.519   7.832   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       1.970   9.305   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       3.471   9.651   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       4.520   8.524   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -1.448   2.804   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -2.299   1.418   0.000  0.00  0.00           C+0
HETATM   73  S   UNK     0      -1.488   0.178   0.000  0.00  0.00           S+0
HETATM   74  O   UNK     0      -2.113  -1.344   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       0.302   0.155   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   39                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   71                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   64                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   57                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   47                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   44                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    5                                                       
CONECT   40   36   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   32   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   28   48                                                       
CONECT   48   47   49   56                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   51   48                                                  
CONECT   57   24   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   58                                                       
CONECT   64   20   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   65                                                       
CONECT   71    9   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  160    0
END
Download

3D PDB for HMDB0036552 (Cyclolinopeptide I)

COMPND    HMDB0036552
HETATM    1  C1  UNL     1      -2.902  -7.668   0.207  1.00  0.00           C  
HETATM    2  S1  UNL     1      -3.903  -6.835  -1.049  1.00  0.00           S  
HETATM    3  C2  UNL     1      -3.052  -5.294  -1.579  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.993  -4.310  -0.445  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.320  -3.055  -0.844  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.963  -3.097  -1.278  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.162  -3.865  -1.057  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.457  -4.685  -2.050  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.137  -4.002   0.025  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.974  -5.254   0.892  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.067  -6.529   0.128  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.169  -5.178   1.859  1.00  0.00           C  
HETATM   13  N2  UNL     1       1.356  -2.858   0.866  1.00  0.00           N  
HETATM   14  C10 UNL     1       2.303  -1.831   0.756  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.881  -1.398   1.820  1.00  0.00           O  
HETATM   16  C11 UNL     1       2.750  -1.136  -0.487  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.139  -1.401  -0.912  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.550  -2.756  -1.220  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.584  -3.277  -2.521  1.00  0.00           C  
HETATM   20  N3  UNL     1       4.981  -4.558  -2.499  1.00  0.00           N  
HETATM   21  C15 UNL     1       5.209  -4.892  -1.218  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.636  -6.096  -0.692  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.800  -6.170   0.690  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.550  -5.094   1.519  1.00  0.00           C  
HETATM   25  C19 UNL     1       5.125  -3.919   0.927  1.00  0.00           C  
HETATM   26  C20 UNL     1       4.950  -3.807  -0.438  1.00  0.00           C  
HETATM   27  N4  UNL     1       2.440   0.289  -0.357  1.00  0.00           N  
HETATM   28  C21 UNL     1       3.258   1.405  -0.241  1.00  0.00           C  
HETATM   29  O3  UNL     1       3.442   1.838   0.971  1.00  0.00           O  
HETATM   30  C22 UNL     1       3.965   2.207  -1.252  1.00  0.00           C  
HETATM   31  C23 UNL     1       5.358   2.646  -0.842  1.00  0.00           C  
HETATM   32  C24 UNL     1       6.285   1.535  -0.553  1.00  0.00           C  
HETATM   33  C25 UNL     1       6.991   0.897  -1.578  1.00  0.00           C  
HETATM   34  C26 UNL     1       7.882  -0.122  -1.325  1.00  0.00           C  
HETATM   35  C27 UNL     1       8.110  -0.553  -0.032  1.00  0.00           C  
HETATM   36  C28 UNL     1       7.433   0.053   0.989  1.00  0.00           C  
HETATM   37  C29 UNL     1       6.539   1.078   0.720  1.00  0.00           C  
HETATM   38  N5  UNL     1       3.197   3.321  -1.782  1.00  0.00           N  
HETATM   39  C30 UNL     1       2.636   4.431  -1.158  1.00  0.00           C  
HETATM   40  O4  UNL     1       3.150   5.575  -1.502  1.00  0.00           O  
HETATM   41  C31 UNL     1       1.559   4.586  -0.172  1.00  0.00           C  
HETATM   42  C32 UNL     1       2.011   4.978   1.215  1.00  0.00           C  
HETATM   43  C33 UNL     1       2.727   6.286   1.183  1.00  0.00           C  
HETATM   44  C34 UNL     1       2.074   7.489   1.344  1.00  0.00           C  
HETATM   45  C35 UNL     1       2.775   8.700   1.308  1.00  0.00           C  
HETATM   46  C36 UNL     1       4.147   8.710   1.110  1.00  0.00           C  
HETATM   47  C37 UNL     1       4.817   7.519   0.947  1.00  0.00           C  
HETATM   48  C38 UNL     1       4.102   6.357   0.987  1.00  0.00           C  
HETATM   49  N6  UNL     1       0.645   3.465  -0.173  1.00  0.00           N  
HETATM   50  C39 UNL     1      -0.462   3.188  -0.954  1.00  0.00           C  
HETATM   51  O5  UNL     1      -0.355   2.160  -1.737  1.00  0.00           O  
HETATM   52  C40 UNL     1      -1.764   3.883  -1.038  1.00  0.00           C  
HETATM   53  C41 UNL     1      -1.689   5.372  -1.203  1.00  0.00           C  
HETATM   54  C42 UNL     1      -1.795   5.920   0.184  1.00  0.00           C  
HETATM   55  C43 UNL     1      -2.084   4.765   1.124  1.00  0.00           C  
HETATM   56  N7  UNL     1      -2.537   3.710   0.203  1.00  0.00           N  
HETATM   57  C44 UNL     1      -3.482   2.712   0.374  1.00  0.00           C  
HETATM   58  O6  UNL     1      -3.403   1.983   1.437  1.00  0.00           O  
HETATM   59  C45 UNL     1      -4.611   2.339  -0.508  1.00  0.00           C  
HETATM   60  C46 UNL     1      -5.886   2.225   0.293  1.00  0.00           C  
HETATM   61  C47 UNL     1      -6.186   3.536   0.935  1.00  0.00           C  
HETATM   62  S2  UNL     1      -6.421   4.900  -0.161  1.00  0.00           S  
HETATM   63  C48 UNL     1      -7.758   4.674  -1.300  1.00  0.00           C  
HETATM   64  O7  UNL     1      -5.179   5.491  -0.741  1.00  0.00           O  
HETATM   65  N8  UNL     1      -4.352   1.228  -1.386  1.00  0.00           N  
HETATM   66  C49 UNL     1      -4.924  -0.012  -1.533  1.00  0.00           C  
HETATM   67  O8  UNL     1      -5.599  -0.209  -2.628  1.00  0.00           O  
HETATM   68  C50 UNL     1      -4.922  -1.214  -0.659  1.00  0.00           C  
HETATM   69  C51 UNL     1      -6.298  -1.400  -0.108  1.00  0.00           C  
HETATM   70  C52 UNL     1      -6.511  -2.570   0.784  1.00  0.00           C  
HETATM   71  C53 UNL     1      -7.995  -2.529   1.192  1.00  0.00           C  
HETATM   72  C54 UNL     1      -5.749  -2.383   2.077  1.00  0.00           C  
HETATM   73  N9  UNL     1      -3.842  -1.276   0.252  1.00  0.00           N  
HETATM   74  C55 UNL     1      -2.634  -2.001   0.155  1.00  0.00           C  
HETATM   75  O9  UNL     1      -1.710  -1.751   0.985  1.00  0.00           O  
HETATM   76  H1  UNL     1      -3.289  -8.693   0.319  1.00  0.00           H  
HETATM   77  H2  UNL     1      -1.856  -7.663  -0.140  1.00  0.00           H  
HETATM   78  H3  UNL     1      -3.044  -7.102   1.163  1.00  0.00           H  
HETATM   79  H4  UNL     1      -3.703  -4.891  -2.401  1.00  0.00           H  
HETATM   80  H5  UNL     1      -2.064  -5.537  -1.986  1.00  0.00           H  
HETATM   81  H6  UNL     1      -4.058  -4.046  -0.222  1.00  0.00           H  
HETATM   82  H7  UNL     1      -2.629  -4.773   0.495  1.00  0.00           H  
HETATM   83  H8  UNL     1      -2.971  -2.710  -1.751  1.00  0.00           H  
HETATM   84  H9  UNL     1      -0.799  -2.279  -2.001  1.00  0.00           H  
HETATM   85  H10 UNL     1       2.176  -4.205  -0.434  1.00  0.00           H  
HETATM   86  H11 UNL     1       1.890  -5.297   1.592  1.00  0.00           H  
HETATM   87  H12 UNL     1       2.127  -6.758  -0.168  1.00  0.00           H  
HETATM   88  H13 UNL     1       0.448  -6.620  -0.760  1.00  0.00           H  
HETATM   89  H14 UNL     1       0.792  -7.358   0.844  1.00  0.00           H  
HETATM   90  H15 UNL     1      -0.745  -4.240   1.811  1.00  0.00           H  
HETATM   91  H16 UNL     1      -0.885  -5.995   1.543  1.00  0.00           H  
HETATM   92  H17 UNL     1       0.102  -5.455   2.903  1.00  0.00           H  
HETATM   93  H18 UNL     1       0.682  -2.818   1.698  1.00  0.00           H  
HETATM   94  H19 UNL     1       2.097  -1.471  -1.360  1.00  0.00           H  
HETATM   95  H20 UNL     1       4.804  -1.037  -0.065  1.00  0.00           H  
HETATM   96  H21 UNL     1       4.461  -0.725  -1.761  1.00  0.00           H  
HETATM   97  H22 UNL     1       4.326  -2.720  -3.412  1.00  0.00           H  
HETATM   98  H23 UNL     1       5.077  -5.140  -3.362  1.00  0.00           H  
HETATM   99  H24 UNL     1       5.841  -6.956  -1.302  1.00  0.00           H  
HETATM  100  H25 UNL     1       6.135  -7.091   1.167  1.00  0.00           H  
HETATM  101  H26 UNL     1       5.668  -5.121   2.592  1.00  0.00           H  
HETATM  102  H27 UNL     1       4.941  -3.079   1.581  1.00  0.00           H  
HETATM  103  H28 UNL     1       1.368   0.457  -0.320  1.00  0.00           H  
HETATM  104  H29 UNL     1       4.190   1.490  -2.112  1.00  0.00           H  
HETATM  105  H30 UNL     1       5.769   3.212  -1.702  1.00  0.00           H  
HETATM  106  H31 UNL     1       5.271   3.301   0.055  1.00  0.00           H  
HETATM  107  H32 UNL     1       6.853   1.192  -2.608  1.00  0.00           H  
HETATM  108  H33 UNL     1       8.438  -0.628  -2.100  1.00  0.00           H  
HETATM  109  H34 UNL     1       8.813  -1.358   0.176  1.00  0.00           H  
HETATM  110  H35 UNL     1       7.585  -0.257   2.022  1.00  0.00           H  
HETATM  111  H36 UNL     1       6.048   1.517   1.552  1.00  0.00           H  
HETATM  112  H37 UNL     1       3.069   3.241  -2.861  1.00  0.00           H  
HETATM  113  H38 UNL     1       0.999   5.528  -0.515  1.00  0.00           H  
HETATM  114  H39 UNL     1       1.048   5.201   1.771  1.00  0.00           H  
HETATM  115  H40 UNL     1       2.501   4.215   1.796  1.00  0.00           H  
HETATM  116  H41 UNL     1       1.023   7.481   1.497  1.00  0.00           H  
HETATM  117  H42 UNL     1       2.209   9.621   1.440  1.00  0.00           H  
HETATM  118  H43 UNL     1       4.681   9.656   1.084  1.00  0.00           H  
HETATM  119  H44 UNL     1       5.882   7.579   0.796  1.00  0.00           H  
HETATM  120  H45 UNL     1       4.620   5.439   0.863  1.00  0.00           H  
HETATM  121  H46 UNL     1       0.901   2.738   0.578  1.00  0.00           H  
HETATM  122  H47 UNL     1      -2.396   3.503  -1.840  1.00  0.00           H  
HETATM  123  H48 UNL     1      -2.636   5.723  -1.734  1.00  0.00           H  
HETATM  124  H49 UNL     1      -0.884   5.752  -1.819  1.00  0.00           H  
HETATM  125  H50 UNL     1      -2.623   6.683   0.288  1.00  0.00           H  
HETATM  126  H51 UNL     1      -0.899   6.441   0.561  1.00  0.00           H  
HETATM  127  H52 UNL     1      -1.199   4.381   1.640  1.00  0.00           H  
HETATM  128  H53 UNL     1      -2.810   5.084   1.855  1.00  0.00           H  
HETATM  129  H54 UNL     1      -4.797   3.251  -1.168  1.00  0.00           H  
HETATM  130  H55 UNL     1      -6.690   1.816  -0.318  1.00  0.00           H  
HETATM  131  H56 UNL     1      -5.650   1.511   1.127  1.00  0.00           H  
HETATM  132  H57 UNL     1      -5.357   3.770   1.649  1.00  0.00           H  
HETATM  133  H58 UNL     1      -7.128   3.426   1.549  1.00  0.00           H  
HETATM  134  H59 UNL     1      -8.729   4.766  -0.741  1.00  0.00           H  
HETATM  135  H60 UNL     1      -7.696   5.411  -2.116  1.00  0.00           H  
HETATM  136  H61 UNL     1      -7.780   3.669  -1.768  1.00  0.00           H  
HETATM  137  H62 UNL     1      -3.544   1.450  -2.074  1.00  0.00           H  
HETATM  138  H63 UNL     1      -4.781  -2.111  -1.357  1.00  0.00           H  
HETATM  139  H64 UNL     1      -7.036  -1.505  -0.969  1.00  0.00           H  
HETATM  140  H65 UNL     1      -6.681  -0.508   0.432  1.00  0.00           H  
HETATM  141  H66 UNL     1      -6.324  -3.544   0.324  1.00  0.00           H  
HETATM  142  H67 UNL     1      -8.426  -3.560   1.134  1.00  0.00           H  
HETATM  143  H68 UNL     1      -8.127  -2.046   2.162  1.00  0.00           H  
HETATM  144  H69 UNL     1      -8.565  -1.938   0.447  1.00  0.00           H  
HETATM  145  H70 UNL     1      -6.246  -2.967   2.909  1.00  0.00           H  
HETATM  146  H71 UNL     1      -5.815  -1.332   2.431  1.00  0.00           H  
HETATM  147  H72 UNL     1      -4.727  -2.753   1.997  1.00  0.00           H  
HETATM  148  H73 UNL     1      -3.945  -0.687   1.135  1.00  0.00           H  
CONECT    1    2   76   77   78
CONECT    2    3
CONECT    3    4   79   80
CONECT    4    5   81   82
CONECT    5    6   74   83
CONECT    6    7   84
CONECT    7    8    8    9
CONECT    9   10   13   85
CONECT   10   11   12   86
CONECT   11   87   88   89
CONECT   12   90   91   92
CONECT   13   14   93
CONECT   14   15   15   16
CONECT   16   17   27   94
CONECT   17   18   95   96
CONECT   18   19   19   26
CONECT   19   20   97
CONECT   20   21   98
CONECT   21   22   22   26
CONECT   22   23   99
CONECT   23   24   24  100
CONECT   24   25  101
CONECT   25   26   26  102
CONECT   27   28  103
CONECT   28   29   29   30
CONECT   30   31   38  104
CONECT   31   32  105  106
CONECT   32   33   33   37
CONECT   33   34  107
CONECT   34   35   35  108
CONECT   35   36  109
CONECT   36   37   37  110
CONECT   37  111
CONECT   38   39  112
CONECT   39   40   40   41
CONECT   41   42   49  113
CONECT   42   43  114  115
CONECT   43   44   44   48
CONECT   44   45  116
CONECT   45   46   46  117
CONECT   46   47  118
CONECT   47   48   48  119
CONECT   48  120
CONECT   49   50  121
CONECT   50   51   51   52
CONECT   52   53   56  122
CONECT   53   54  123  124
CONECT   54   55  125  126
CONECT   55   56  127  128
CONECT   56   57
CONECT   57   58   58   59
CONECT   59   60   65  129
CONECT   60   61  130  131
CONECT   61   62  132  133
CONECT   62   63   64   64
CONECT   63  134  135  136
CONECT   65   66  137
CONECT   66   67   67   68
CONECT   68   69   73  138
CONECT   69   70  139  140
CONECT   70   71   72  141
CONECT   71  142  143  144
CONECT   72  145  146  147
CONECT   73   74  148
CONECT   74   75   75
END
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SMILES for HMDB0036552 (Cyclolinopeptide I)

CSCC[C@@H]1NC(=O)[C@@H](NC(=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)NC1=O)C(C)C
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INCHI for HMDB0036552 (Cyclolinopeptide I)

InChI=1S/C55H73N9O9S2/c1-33(2)28-42-49(66)58-41(24-27-75(6)73)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(23-26-74-5)48(65)59-42/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?/m0/s1
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View in JSmolView 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]-21-(2-methanesulphinylethyl)-18-(2-methylpropyl)-15-[2-(methylsulphanyl)ethyl]-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 FormulaC55H73N9O9S2
Average Molecular Weight1068.353
Monoisotopic Molecular Weight1067.497266359
IUPAC Name(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-21-(2-methanesulfinylethyl)-18-(2-methylpropyl)-15-[2-(methylsulfanyl)ethyl]-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-21-(2-methanesulfinylethyl)-18-(2-methylpropyl)-15-[2-(methylsulfanyl)ethyl]-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
CSCC[C@@H]1NC(=O)[C@@H](NC(=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)NC1=O)C(C)C
InChI Identifier
InChI=1S/C55H73N9O9S2/c1-33(2)28-42-49(66)58-41(24-27-75(6)73)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(23-26-74-5)48(65)59-42/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?/m0/s1
InChI KeyGJIDPIIOUZERFG-ONEWMBNISA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Cyclic alpha peptide
  • Macrolactam
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Monocyclic benzene moiety
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Sulfoxide
  • Dialkylthioether
  • Organoheterocyclic compound
  • Azacycle
  • Sulfenyl compound
  • Sulfinyl compound
  • Thioether
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.028 g/LALOGPS
logP2.66ALOGPS
logP2.12ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)11.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area256.87 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity289.62 m³·mol⁻¹ChemAxon
Polarizability113.26 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]-341.5630932474
DeepCCS[M+Na]+315.33630932474
AllCCS[M+H]+333.232859911
AllCCS[M+H-H2O]+333.632859911
AllCCS[M+NH4]+332.732859911
AllCCS[M+Na]+332.632859911
AllCCS[M-H]-196.632859911
AllCCS[M+Na-2H]-202.132859911
AllCCS[M+HCOO]-208.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide I 10V, Negative-QTOFsplash10-03dj-9000000001-7038097f5e9865c5d0562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide I 20V, Negative-QTOFsplash10-03di-9000000000-1ae75bccb206052291aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide I 40V, Negative-QTOFsplash10-03di-9000000000-1bcc2e9aba61e59ccab32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide I 10V, Positive-QTOFsplash10-0gb9-9000000000-7cb0d8ac6940e3ff8fbd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide I 20V, Positive-QTOFsplash10-0uxr-9000000001-cf29edde9129f025f8682017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide I 40V, Positive-QTOFsplash10-0uec-9200000004-ec209a962f47157dc7912017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide I 10V, Positive-QTOFsplash10-014i-9000000000-51a1a25a7b2bdb6d8d982021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide I 20V, Positive-QTOFsplash10-014i-9100000002-585f3322d018eb926d2f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide I 40V, Positive-QTOFsplash10-03di-9200000000-83573a9a0b9a32426f792021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide I 10V, Negative-QTOFsplash10-014i-9000000000-8418cd8cde3981ff36632021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide I 20V, Negative-QTOFsplash10-014i-9100000012-eb3b7010f87ea88994762021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclolinopeptide I 40V, Negative-QTOFsplash10-003u-3900000030-fb79c65680851540bcf22021-09-24Wishart 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 IDFDB015455
KNApSAcK IDC00027048
Chemspider ID552656
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound636981
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.. .