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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:29:56 UTC

Update Date

2021-09-26 23:15:00 UTC

HMDB ID

HMDB0258234

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Senktide

Description

3-[(3-carboxy-1-hydroxypropylidene)amino]-3-[(1-{[1-({[(1-{[1-(C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}-2-phenylethyl)-C-hydroxycarbonimidoyl]propanoic acid 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. Based on a literature review very few articles have been published on 3-[(3-carboxy-1-hydroxypropylidene)amino]-3-[(1-{[1-({[(1-{[1-(C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}-2-phenylethyl)-C-hydroxycarbonimidoyl]propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Senktide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Senktide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112121302D          

 59 60  0  0  0  0            999 V2000
    7.3699   -6.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8397   -7.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874   -8.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6619   -7.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1318   -7.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7794   -8.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2492   -9.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572   -8.7528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048   -9.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826   -9.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6080  -10.3803    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2557  -11.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0747  -10.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8969  -10.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7223  -10.9228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9540   -7.8712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3064   -7.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8365   -6.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1286   -7.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4809   -6.3114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3032   -6.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7730   -6.9218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6555   -5.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1857   -4.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3635   -4.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111   -5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889   -5.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191   -5.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0714   -4.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8937   -4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4777   -5.4299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9476   -6.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8301   -4.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3603   -4.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6523   -4.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0047   -3.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8269   -3.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1793   -3.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0015   -2.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4713   -3.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1189   -4.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2967   -4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1222   -5.2942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7698   -6.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1445   -6.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2396   -6.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0618   -6.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4142   -5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9444   -5.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2364   -5.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8872   -7.4643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3571   -8.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1793   -8.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0047   -8.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4745   -9.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1222  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920  -10.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2999  -10.3803    0.0000 O   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
  4  5  1  0  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
M  END

HMDB0258234
     RDKit          3D
Senktide
114115  0  0  0  0  0  0  0  0999 V2000
   11.7062   -1.7475    2.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5698   -1.1721    0.8199 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3291    0.6119    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6357    1.0835    2.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2822    0.5185    2.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853    0.8008    1.2495 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740    0.0930    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954   -0.7695    1.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    0.3396   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075    1.6638   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808    2.8530    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5912    4.1056   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    2.9837    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    0.1121    0.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046   -0.0270    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    0.0692    2.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.2796    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -0.4809   -0.0992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482   -0.6451   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -0.5754    0.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7693   -0.8622   -1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202   -2.3743   -2.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -2.8056   -1.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   -2.7280   -2.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -3.1404   -2.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -3.6426   -1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -3.7379   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -3.3268   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9477   -0.2780   -2.1709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    0.7244   -3.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775   -0.4048   -1.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777    0.4023   -2.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530   -1.2240   -0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504   -2.6512   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510   -2.8941   -2.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355   -2.8085   -3.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400   -3.1126   -4.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3480   -3.4992   -4.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9763   -3.5881   -3.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2686   -3.2838   -2.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3815   -0.5608   -0.7048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8415   -0.1167    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0863   -0.3164    1.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0887    0.5774    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8555    1.0212   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3255   -0.1296   -1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2516   -1.3233   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8752   -0.0270   -2.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9297    1.7260    1.7145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0446    2.2277    2.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1559    1.6733    2.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9506    3.4067    3.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2692    3.9960    3.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1614    3.0600    4.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8703    1.9078    4.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4618    3.5112    4.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6561    1.1846    3.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2887    1.0853    4.8513 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5973    1.7987    3.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6904   -1.9182    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3745   -2.6862    2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8063   -0.9427    2.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2808    1.1553    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6882    0.9020    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2728    0.8368    3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5787    2.2112    2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2795   -0.5254    2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6627    1.5114    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934   -0.4632   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993    1.8095   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470    1.7193   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263    2.8484    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    4.8839   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246    4.5183   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2056    3.7873   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    2.4243   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    2.7625    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    4.0583    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554    0.0571   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028   -1.1014    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    0.6661    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104   -0.5114   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -0.3685   -2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -2.5274   -3.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -2.9395   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934   -2.3448   -3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -3.0436   -3.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -3.9670   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166   -4.1470    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270   -3.3961    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    1.7043   -2.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791    0.7921   -3.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    0.2986   -3.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934   -1.1852    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750   -3.3030   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9139   -3.0662   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053   -2.5062   -3.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0696    0.2619    5.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56112  1  0
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 58114  1  0
M  END


  Mrv1652309112121302D          

 59 60  0  0  0  0            999 V2000
    7.3699   -6.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8397   -7.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874   -8.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6619   -7.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1318   -7.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7794   -8.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2492   -9.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572   -8.7528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048   -9.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826   -9.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6080  -10.3803    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2557  -11.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8969  -10.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9540   -7.8712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8365   -6.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0111   -5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7191   -5.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0714   -4.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8937   -4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4777   -5.4299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9476   -6.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8301   -4.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3603   -4.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2999  -10.3803    0.0000 O   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
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
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 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
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 38 43  1  0  0  0  0
 36 44  1  0  0  0  0
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 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
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 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258234

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC1=CC=CC=C1)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(O)=O)NC(=O)CCC(O)=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H55N7O11S/c1-24(2)19-28(37(55)45-27(36(41)54)17-18-59-4)44-33(49)23-42-39(57)31(21-26-13-9-6-10-14-26)47(3)40(58)30(20-25-11-7-5-8-12-25)46-38(56)29(22-35(52)53)43-32(48)15-16-34(50)51/h5-14,24,27-31H,15-23H2,1-4H3,(H2,41,54)(H,42,57)(H,43,48)(H,44,49)(H,45,55)(H,46,56)(H,50,51)(H,52,53)

> <INCHI_KEY>
HMHYXLVEFVGOPM-UHFFFAOYSA-N

> <FORMULA>
C40H55N7O11S

> <MOLECULAR_WEIGHT>
841.98

> <EXACT_MASS>
841.368026793

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
85.75963667451198

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-phenylethyl](methyl)carbamoyl}-2-phenylethyl)carbamoyl]-3-(3-carboxypropanamido)propanoic acid

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
-0.19324838166666702

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.29436786794172

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.622794257441938

> <JCHEM_POLAR_SURFACE_AREA>
283.5

> <JCHEM_REFRACTIVITY>
215.58210000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-phenylethyl](methyl)carbamoyl}-2-phenylethyl)carbamoyl]-3-(3-carboxypropanamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258234
     RDKit          3D
Senktide
114115  0  0  0  0  0  0  0  0999 V2000
   11.7062   -1.7475    2.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5698   -1.1721    0.8199 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3291    0.6119    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6357    1.0835    2.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2822    0.5185    2.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853    0.8008    1.2495 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740    0.0930    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954   -0.7695    1.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    0.3396   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075    1.6638   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808    2.8530    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5912    4.1056   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    2.9837    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    0.1121    0.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046   -0.0270    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    0.0692    2.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.2796    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -0.4809   -0.0992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482   -0.6451   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -0.5754    0.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6202   -2.3743   -2.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -2.8056   -1.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   -2.7280   -2.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -3.1404   -2.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -3.6426   -1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -3.7379   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -3.3268   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9477   -0.2780   -2.1709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    0.7244   -3.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775   -0.4048   -1.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777    0.4023   -2.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530   -1.2240   -0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504   -2.6512   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510   -2.8941   -2.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355   -2.8085   -3.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400   -3.1126   -4.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3480   -3.4992   -4.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9763   -3.5881   -3.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2686   -3.2838   -2.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3815   -0.5608   -0.7048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8415   -0.1167    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0863   -0.3164    1.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0887    0.5774    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8555    1.0212   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3255   -0.1296   -1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2516   -1.3233   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8752   -0.0270   -2.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9297    1.7260    1.7145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0446    2.2277    2.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1559    1.6733    2.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9506    3.4067    3.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2692    3.9960    3.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1614    3.0600    4.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8703    1.9078    4.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4618    3.5112    4.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6561    1.1846    3.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2887    1.0853    4.8513 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5973    1.7987    3.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6904   -1.9182    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3745   -2.6862    2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8063   -0.9427    2.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2808    1.1553    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6882    0.9020    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2728    0.8368    3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5787    2.2112    2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6627    1.5114    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934   -0.4632   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993    1.8095   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470    1.7193   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263    2.8484    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    4.8839   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246    4.5183   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2056    3.7873   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    2.4243   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    2.7625    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    4.0583    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554    0.0571   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028   -1.1014    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    0.6661    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104   -0.5114   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -0.3685   -2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -2.5274   -3.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -2.9395   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934   -2.3448   -3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -3.0436   -3.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -3.9670   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166   -4.1470    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270   -3.3961    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    1.7043   -2.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791    0.7921   -3.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    0.2986   -3.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934   -1.1852    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750   -3.3030   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9139   -3.0662   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053   -2.5062   -3.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486   -3.0450   -5.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9175   -3.7395   -5.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0209   -3.8882   -3.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8017   -3.3833   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9527   -0.4047   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1442    1.5845   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7305    1.6382   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7879   -0.7647   -3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0034    2.2293    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3401    4.1882    2.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4205    3.1262    4.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8316    4.3385    2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0764    4.8602    4.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8503    4.2995    4.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9683    1.7895    5.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0696    0.2619    5.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      13.757 -12.414   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.634 -13.680   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.976 -15.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.169 -13.554   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.046 -14.819   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.388 -16.212   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      17.265 -17.478   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      14.853 -16.338   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      14.196 -17.731   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.661 -17.858   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      10.468 -19.377   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       9.811 -20.769   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.073 -18.997   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.607 -18.870   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      14.415 -20.389   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      18.581 -14.693   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      19.239 -13.300   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.362 -12.035   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      20.773 -13.174   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      21.431 -11.781   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      22.966 -11.655   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      23.843 -12.921   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      23.624 -10.262   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.747  -8.996   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.212  -9.123   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.554 -10.515   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.019 -10.642   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.142  -9.376   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.800  -7.984   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.335  -7.857   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      25.158 -10.136   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      26.035 -11.402   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.816  -8.743   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      24.939  -7.477   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      27.351  -8.617   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.009  -7.224   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      29.544  -7.098   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      30.201  -5.705   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.736  -5.579   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      32.613  -6.844   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      31.955  -8.237   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.421  -8.363   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      28.228  -9.883   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      27.570 -11.275   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      26.403 -12.280   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      28.447 -12.541   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      29.982 -12.414   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      30.640 -11.022   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      29.763  -9.756   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      32.175 -10.895   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0      27.790 -13.933   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      28.667 -15.199   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      30.201 -15.073   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      28.009 -16.592   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      28.886 -17.858   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      28.228 -19.250   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      29.105 -20.516   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      26.693 -19.377   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    5   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   24   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   36   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   47   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  120    0
END

COMPND    HMDB0258234
HETATM    1  C1  UNL     1      11.706  -1.747   2.101  1.00  0.00           C  
HETATM    2  S1  UNL     1      10.570  -1.172   0.820  1.00  0.00           S  
HETATM    3  C2  UNL     1      10.329   0.612   0.904  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.636   1.083   2.143  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.282   0.518   2.374  1.00  0.00           C  
HETATM    6  N1  UNL     1       7.385   0.801   1.250  1.00  0.00           N  
HETATM    7  C5  UNL     1       6.174   0.093   1.077  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.895  -0.770   1.944  1.00  0.00           O  
HETATM    9  C6  UNL     1       5.282   0.340  -0.052  1.00  0.00           C  
HETATM   10  C7  UNL     1       5.507   1.664  -0.710  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.281   2.853   0.173  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.591   4.106  -0.682  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.822   2.984   0.618  1.00  0.00           C  
HETATM   14  N2  UNL     1       3.884   0.112   0.106  1.00  0.00           N  
HETATM   15  C11 UNL     1       3.105  -0.027   1.239  1.00  0.00           C  
HETATM   16  O2  UNL     1       3.659   0.069   2.397  1.00  0.00           O  
HETATM   17  C12 UNL     1       1.623  -0.280   1.206  1.00  0.00           C  
HETATM   18  N3  UNL     1       1.086  -0.481  -0.099  1.00  0.00           N  
HETATM   19  C13 UNL     1      -0.348  -0.645  -0.334  1.00  0.00           C  
HETATM   20  O3  UNL     1      -1.037  -0.575   0.695  1.00  0.00           O  
HETATM   21  C14 UNL     1      -0.769  -0.862  -1.712  1.00  0.00           C  
HETATM   22  C15 UNL     1      -0.620  -2.374  -2.015  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.780  -2.806  -1.877  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.679  -2.728  -2.895  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.001  -3.140  -2.750  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.413  -3.643  -1.552  1.00  0.00           C  
HETATM   27  C20 UNL     1       2.526  -3.738  -0.498  1.00  0.00           C  
HETATM   28  C21 UNL     1       1.234  -3.327  -0.655  1.00  0.00           C  
HETATM   29  N4  UNL     1      -1.948  -0.278  -2.171  1.00  0.00           N  
HETATM   30  C22 UNL     1      -1.738   0.724  -3.330  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.277  -0.405  -1.834  1.00  0.00           C  
HETATM   32  O4  UNL     1      -4.078   0.402  -2.515  1.00  0.00           O  
HETATM   33  C24 UNL     1      -4.053  -1.224  -0.885  1.00  0.00           C  
HETATM   34  C25 UNL     1      -4.250  -2.651  -1.261  1.00  0.00           C  
HETATM   35  C26 UNL     1      -4.951  -2.894  -2.544  1.00  0.00           C  
HETATM   36  C27 UNL     1      -4.335  -2.809  -3.777  1.00  0.00           C  
HETATM   37  C28 UNL     1      -5.040  -3.113  -4.946  1.00  0.00           C  
HETATM   38  C29 UNL     1      -6.348  -3.499  -4.911  1.00  0.00           C  
HETATM   39  C30 UNL     1      -6.976  -3.588  -3.684  1.00  0.00           C  
HETATM   40  C31 UNL     1      -6.269  -3.284  -2.524  1.00  0.00           C  
HETATM   41  N5  UNL     1      -5.382  -0.561  -0.705  1.00  0.00           N  
HETATM   42  C32 UNL     1      -5.841  -0.117   0.550  1.00  0.00           C  
HETATM   43  O5  UNL     1      -5.086  -0.316   1.593  1.00  0.00           O  
HETATM   44  C33 UNL     1      -7.089   0.577   0.855  1.00  0.00           C  
HETATM   45  C34 UNL     1      -7.856   1.021  -0.385  1.00  0.00           C  
HETATM   46  C35 UNL     1      -8.326  -0.130  -1.173  1.00  0.00           C  
HETATM   47  O6  UNL     1      -8.252  -1.323  -0.709  1.00  0.00           O  
HETATM   48  O7  UNL     1      -8.875  -0.027  -2.440  1.00  0.00           O  
HETATM   49  N6  UNL     1      -6.930   1.726   1.714  1.00  0.00           N  
HETATM   50  C36 UNL     1      -8.045   2.228   2.432  1.00  0.00           C  
HETATM   51  O8  UNL     1      -9.156   1.673   2.307  1.00  0.00           O  
HETATM   52  C37 UNL     1      -7.951   3.407   3.331  1.00  0.00           C  
HETATM   53  C38 UNL     1      -9.269   3.996   3.694  1.00  0.00           C  
HETATM   54  C39 UNL     1     -10.161   3.060   4.406  1.00  0.00           C  
HETATM   55  O9  UNL     1      -9.870   1.908   4.790  1.00  0.00           O  
HETATM   56  O10 UNL     1     -11.462   3.511   4.678  1.00  0.00           O  
HETATM   57  C40 UNL     1       7.656   1.185   3.606  1.00  0.00           C  
HETATM   58  N7  UNL     1       8.289   1.085   4.851  1.00  0.00           N  
HETATM   59  O11 UNL     1       6.597   1.799   3.475  1.00  0.00           O  
HETATM   60  H1  UNL     1      12.690  -1.918   1.628  1.00  0.00           H  
HETATM   61  H2  UNL     1      11.375  -2.686   2.573  1.00  0.00           H  
HETATM   62  H3  UNL     1      11.806  -0.943   2.862  1.00  0.00           H  
HETATM   63  H4  UNL     1      11.281   1.155   0.762  1.00  0.00           H  
HETATM   64  H5  UNL     1       9.688   0.902   0.015  1.00  0.00           H  
HETATM   65  H6  UNL     1      10.273   0.837   3.043  1.00  0.00           H  
HETATM   66  H7  UNL     1       9.579   2.211   2.119  1.00  0.00           H  
HETATM   67  H8  UNL     1       8.279  -0.525   2.622  1.00  0.00           H  
HETATM   68  H9  UNL     1       7.663   1.511   0.573  1.00  0.00           H  
HETATM   69  H10 UNL     1       5.593  -0.463  -0.859  1.00  0.00           H  
HETATM   70  H11 UNL     1       4.799   1.810  -1.587  1.00  0.00           H  
HETATM   71  H12 UNL     1       6.547   1.719  -1.110  1.00  0.00           H  
HETATM   72  H13 UNL     1       5.926   2.848   1.046  1.00  0.00           H  
HETATM   73  H14 UNL     1       6.056   4.884  -0.034  1.00  0.00           H  
HETATM   74  H15 UNL     1       4.625   4.518  -0.994  1.00  0.00           H  
HETATM   75  H16 UNL     1       6.206   3.787  -1.531  1.00  0.00           H  
HETATM   76  H17 UNL     1       3.203   2.424  -0.073  1.00  0.00           H  
HETATM   77  H18 UNL     1       3.704   2.763   1.679  1.00  0.00           H  
HETATM   78  H19 UNL     1       3.542   4.058   0.466  1.00  0.00           H  
HETATM   79  H20 UNL     1       3.355   0.057  -0.839  1.00  0.00           H  
HETATM   80  H21 UNL     1       1.403  -1.101   1.914  1.00  0.00           H  
HETATM   81  H22 UNL     1       1.143   0.666   1.607  1.00  0.00           H  
HETATM   82  H23 UNL     1       1.710  -0.511  -0.923  1.00  0.00           H  
HETATM   83  H24 UNL     1       0.088  -0.369  -2.336  1.00  0.00           H  
HETATM   84  H25 UNL     1      -1.062  -2.527  -3.010  1.00  0.00           H  
HETATM   85  H26 UNL     1      -1.250  -2.940  -1.278  1.00  0.00           H  
HETATM   86  H27 UNL     1       1.393  -2.345  -3.843  1.00  0.00           H  
HETATM   87  H28 UNL     1       3.658  -3.044  -3.597  1.00  0.00           H  
HETATM   88  H29 UNL     1       4.450  -3.967  -1.447  1.00  0.00           H  
HETATM   89  H30 UNL     1       2.917  -4.147   0.426  1.00  0.00           H  
HETATM   90  H31 UNL     1       0.527  -3.396   0.156  1.00  0.00           H  
HETATM   91  H32 UNL     1      -1.523   1.704  -2.891  1.00  0.00           H  
HETATM   92  H33 UNL     1      -2.679   0.792  -3.898  1.00  0.00           H  
HETATM   93  H34 UNL     1      -0.966   0.299  -3.984  1.00  0.00           H  
HETATM   94  H35 UNL     1      -3.593  -1.185   0.112  1.00  0.00           H  
HETATM   95  H36 UNL     1      -3.375  -3.303  -1.200  1.00  0.00           H  
HETATM   96  H37 UNL     1      -4.914  -3.066  -0.408  1.00  0.00           H  
HETATM   97  H38 UNL     1      -3.305  -2.506  -3.849  1.00  0.00           H  
HETATM   98  H39 UNL     1      -4.549  -3.045  -5.902  1.00  0.00           H  
HETATM   99  H40 UNL     1      -6.918  -3.739  -5.816  1.00  0.00           H  
HETATM  100  H41 UNL     1      -8.021  -3.888  -3.613  1.00  0.00           H  
HETATM  101  H42 UNL     1      -6.802  -3.383  -1.614  1.00  0.00           H  
HETATM  102  H43 UNL     1      -5.953  -0.405  -1.549  1.00  0.00           H  
HETATM  103  H44 UNL     1      -7.827  -0.099   1.440  1.00  0.00           H  
HETATM  104  H45 UNL     1      -7.144   1.585  -1.054  1.00  0.00           H  
HETATM  105  H46 UNL     1      -8.731   1.638  -0.122  1.00  0.00           H  
HETATM  106  H47 UNL     1      -8.788  -0.765  -3.133  1.00  0.00           H  
HETATM  107  H48 UNL     1      -6.003   2.229   1.844  1.00  0.00           H  
HETATM  108  H49 UNL     1      -7.340   4.188   2.838  1.00  0.00           H  
HETATM  109  H50 UNL     1      -7.421   3.126   4.282  1.00  0.00           H  
HETATM  110  H51 UNL     1      -9.832   4.339   2.791  1.00  0.00           H  
HETATM  111  H52 UNL     1      -9.076   4.860   4.375  1.00  0.00           H  
HETATM  112  H53 UNL     1     -11.850   4.299   4.161  1.00  0.00           H  
HETATM  113  H54 UNL     1       8.968   1.789   5.185  1.00  0.00           H  
HETATM  114  H55 UNL     1       8.070   0.262   5.485  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3
CONECT    3    4   63   64
CONECT    4    5   65   66
CONECT    5    6   57   67
CONECT    6    7   68
CONECT    7    8    8    9
CONECT    9   10   14   69
CONECT   10   11   70   71
CONECT   11   12   13   72
CONECT   12   73   74   75
CONECT   13   76   77   78
CONECT   14   15   79
CONECT   15   16   16   17
CONECT   17   18   80   81
CONECT   18   19   82
CONECT   19   20   20   21
CONECT   21   22   29   83
CONECT   22   23   84   85
CONECT   23   24   24   28
CONECT   24   25   86
CONECT   25   26   26   87
CONECT   26   27   88
CONECT   27   28   28   89
CONECT   28   90
CONECT   29   30   31
CONECT   30   91   92   93
CONECT   31   32   32   33
CONECT   33   34   41   94
CONECT   34   35   95   96
CONECT   35   36   36   40
CONECT   36   37   97
CONECT   37   38   38   98
CONECT   38   39   99
CONECT   39   40   40  100
CONECT   40  101
CONECT   41   42  102
CONECT   42   43   43   44
CONECT   44   45   49  103
CONECT   45   46  104  105
CONECT   46   47   47   48
CONECT   48  106
CONECT   49   50  107
CONECT   50   51   51   52
CONECT   52   53  108  109
CONECT   53   54  110  111
CONECT   54   55   55   56
CONECT   56  112
CONECT   57   58   59   59
CONECT   58  113  114
END

HMDB0258234
     RDKit          3D
Senktide
114115  0  0  0  0  0  0  0  0999 V2000
   11.7062   -1.7475    2.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5698   -1.1721    0.8199 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3291    0.6119    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6357    1.0835    2.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2822    0.5185    2.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853    0.8008    1.2495 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740    0.0930    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954   -0.7695    1.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    0.3396   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075    1.6638   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808    2.8530    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5912    4.1056   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    2.9837    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    0.1121    0.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046   -0.0270    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    0.0692    2.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.2796    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -0.4809   -0.0992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482   -0.6451   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -0.5754    0.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7693   -0.8622   -1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202   -2.3743   -2.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -2.8056   -1.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   -2.7280   -2.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -3.1404   -2.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -3.6426   -1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -3.7379   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -3.3268   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9477   -0.2780   -2.1709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    0.7244   -3.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775   -0.4048   -1.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777    0.4023   -2.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530   -1.2240   -0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504   -2.6512   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510   -2.8941   -2.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355   -2.8085   -3.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400   -3.1126   -4.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3480   -3.4992   -4.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9763   -3.5881   -3.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2686   -3.2838   -2.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3815   -0.5608   -0.7048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8415   -0.1167    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0863   -0.3164    1.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0887    0.5774    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8555    1.0212   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3255   -0.1296   -1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2516   -1.3233   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8752   -0.0270   -2.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9297    1.7260    1.7145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0446    2.2277    2.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1559    1.6733    2.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9506    3.4067    3.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2692    3.9960    3.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1614    3.0600    4.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8703    1.9078    4.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4618    3.5112    4.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6561    1.1846    3.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2887    1.0853    4.8513 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5973    1.7987    3.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6904   -1.9182    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3745   -2.6862    2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8063   -0.9427    2.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2808    1.1553    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6882    0.9020    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2728    0.8368    3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5787    2.2112    2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2795   -0.5254    2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6627    1.5114    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934   -0.4632   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993    1.8095   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470    1.7193   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263    2.8484    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    4.8839   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246    4.5183   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2056    3.7873   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    2.4243   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    2.7625    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    4.0583    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554    0.0571   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028   -1.1014    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    0.6661    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104   -0.5114   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -0.3685   -2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -2.5274   -3.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -2.9395   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934   -2.3448   -3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8273   -0.0986    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1442    1.5845   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7305    1.6382   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7879   -0.7647   -3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0034    2.2293    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3401    4.1882    2.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4205    3.1262    4.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8316    4.3385    2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8503    4.2995    4.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0696    0.2619    5.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[(3-Carboxy-1-hydroxypropylidene)amino]-3-[(1-{[1-({[(1-{[1-(C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}-2-phenylethyl)-C-hydroxycarbonimidoyl]propanoate	Generator
3-[(3-Carboxy-1-hydroxypropylidene)amino]-3-[(1-{[1-({[(1-{[1-(C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}-2-phenylethyl)-C-hydroxycarbonimidoyl]propanoate	Generator
3-[(3-Carboxy-1-hydroxypropylidene)amino]-3-[(1-{[1-({[(1-{[1-(C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}-2-phenylethyl)-C-hydroxycarbonimidoyl]propanoic acid	Generator
Succinyl-6-asp-8-me-phe-substance p (6-11)	MeSH

Chemical Formula

C₄₀H₅₅N₇O₁₁S

Average Molecular Weight

841.98

Monoisotopic Molecular Weight

841.368026793

IUPAC Name

3-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-phenylethyl](methyl)carbamoyl}-2-phenylethyl)carbamoyl]-3-(3-carboxypropanamido)propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC1=CC=CC=C1)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(O)=O)NC(=O)CCC(O)=O)C(N)=O

InChI Identifier

InChI=1S/C40H55N7O11S/c1-24(2)19-28(37(55)45-27(36(41)54)17-18-59-4)44-33(49)23-42-39(57)31(21-26-13-9-6-10-14-26)47(3)40(58)30(20-25-11-7-5-8-12-25)46-38(56)29(22-35(52)53)43-32(48)15-16-34(50)51/h5-14,24,27-31H,15-23H2,1-4H3,(H2,41,54)(H,42,57)(H,43,48)(H,44,49)(H,45,55)(H,46,56)(H,50,51)(H,52,53)

InChI Key

HMHYXLVEFVGOPM-UHFFFAOYSA-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Phenylalanine or derivatives
Methionine or derivatives
Aspartic acid or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
N-acyl-amine
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Fatty amide
Tertiary carboxylic acid amide
Carboxamide group
Secondary carboxylic acid amide
Primary carboxylic acid amide
Thioether
Sulfenyl compound
Carboxylic acid
Dialkylthioether
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.95	ALOGPS
logP	-0.19	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.62	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	283.5 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	215.58 m³·mol⁻¹	ChemAxon
Polarizability	85.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	262.934	30932474
DeepCCS	[M-H]-	261.109	30932474
DeepCCS	[M-2H]-	294.771	30932474
DeepCCS	[M+Na]+	268.547	30932474
AllCCS	[M+H]+	289.6	32859911
AllCCS	[M+H-H2O]+	289.9	32859911
AllCCS	[M+NH4]+	289.3	32859911
AllCCS	[M+Na]+	289.3	32859911
AllCCS	[M-H]-	251.8	32859911
AllCCS	[M+Na-2H]-	256.8	32859911
AllCCS	[M+HCOO]-	262.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Senktide	CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC1=CC=CC=C1)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(O)=O)NC(=O)CCC(O)=O)C(N)=O	6004.7	Standard polar	33892256
Senktide	CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC1=CC=CC=C1)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(O)=O)NC(=O)CCC(O)=O)C(N)=O	4297.0	Standard non polar	33892256
Senktide	CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC1=CC=CC=C1)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(O)=O)NC(=O)CCC(O)=O)C(N)=O	6560.2	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4255960

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5079497

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Senktide (HMDB0258234)

MOL for HMDB0258234 (Senktide)

3D MOL for HMDB0258234 (Senktide)

3D SDF for HMDB0258234 (Senktide)

3D-SDF for HMDB0258234 (Senktide)

PDB for HMDB0258234 (Senktide)

3D PDB for HMDB0258234 (Senktide)

SMILES for HMDB0258234 (Senktide)

INCHI for HMDB0258234 (Senktide)

Structure for HMDB0258234 (Senktide)

3D Structure for HMDB0258234 (Senktide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized