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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:43:02 UTC

Update Date

2021-09-26 23:00:54 UTC

HMDB ID

HMDB0249826

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cerulein 7

Description

Cerulein 7 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 a small amount of articles have been published on Cerulein 7. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cerulein 7 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cerulein 7 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

  Mrv1652309112108432D          

 69 72  0  0  0  0            999 V2000
   11.0595   -4.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3105   -5.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2356   -5.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4867   -6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118   -7.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8126   -5.8267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0636   -6.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3896   -5.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645   -4.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406   -6.0429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -5.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414   -4.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863   -4.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -3.8751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5679   -3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3852   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7787   -2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614   -2.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560   -3.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176   -5.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427   -6.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5435   -5.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945   -5.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196   -6.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706   -6.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957   -7.7726    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468   -8.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -5.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953   -4.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715   -5.6538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3493   -4.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -3.0593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2744   -5.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746   -5.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487   -4.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977   -5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725   -6.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215   -6.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956   -5.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207   -5.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717   -4.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495   -6.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246   -6.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -6.5618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9097   -6.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6587   -6.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7336   -5.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3328   -6.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0817   -6.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7558   -6.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5048   -6.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1788   -6.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1039   -7.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550   -7.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6809   -7.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7780   -8.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5270   -7.7726    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.2760   -7.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8729   -8.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1811   -7.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2579   -7.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6365   -4.6592    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 13 21  1  0  0  0  0
 11 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  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  2  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 41 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
  3 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
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 57 62  1  0  0  0  0
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 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  2  0  0  0  0
 64 67  1  0  0  0  0
 55 68  1  0  0  0  0
  2 69  1  0  0  0  0
M  END

HMDB0249826
     RDKit          3D
Cerulein 7
124127  0  0  0  0  0  0  0  0999 V2000
   -0.1485    4.8120    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    3.4332   -0.3244 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800    2.5987   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    3.5501   -2.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145    2.9562   -3.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859    1.7642   -4.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    1.5099   -4.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375    2.5093   -4.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758    0.3368   -5.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -0.8758   -5.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -0.7182   -6.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829   -0.4983   -7.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -0.2914   -8.6509 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -0.3591   -7.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233   -0.2458   -8.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313   -0.4123   -7.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576   -0.6876   -5.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -0.7984   -5.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -0.6299   -6.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872    0.0318   -4.3771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997    0.1231   -4.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732    0.5028   -5.9279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4262   -0.2274   -3.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0726   -0.6831   -2.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711   -1.0563   -1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2043   -1.0018   -1.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4062   -1.4848   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2881   -2.2365    0.6299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9196   -3.5738    0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765   -4.1009    0.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7709   -4.3549    1.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9391   -3.5362    2.1834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0099   -4.6499    3.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798   -5.4358    2.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870   -6.8297    2.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -7.5882    2.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -6.9630    2.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665   -7.6302    2.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -7.9938    0.6886 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.9439   -8.8959    0.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211   -6.6602   -0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336   -8.6868    0.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171   -5.5766    2.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -4.8180    2.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -0.2812    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596    0.7315   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739   -0.7530    1.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    2.7860   -2.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363    2.0240   -3.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403    3.3959   -1.7474 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    3.4298   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307    2.6412   -1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    3.2729   -2.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021    4.4018   -3.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    2.6487   -3.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    2.9749    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430    2.0187    0.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    3.4540    1.5644 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682    2.8938    2.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410    3.8712    3.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091    3.3559    4.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439    3.5821    6.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952    3.0586    7.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    2.2745    7.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877    2.0244    6.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541    2.5535    5.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    2.6233    3.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768    2.0412    4.8707 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9516    2.9019    3.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785    5.7204    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    5.0581    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239    4.5718    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715    1.7002   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    2.1991   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    4.5394   -2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016    3.8422   -3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987    3.7141   -4.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712    0.9483   -4.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409    0.7091   -6.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073   -1.3625   -4.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845   -1.7184   -5.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -0.5011   -8.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -0.0977   -9.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934   -0.0277   -9.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0885   -0.3354   -7.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671   -0.8286   -5.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -1.0337   -4.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263   -0.2855   -3.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6732   -8.6653    2.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109   -8.2475   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019   -5.0406    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -3.7315    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9771    1.9642    2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
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 68124  1  0
M  END

  Mrv1652309112108432D          

 69 72  0  0  0  0            999 V2000
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   10.3105   -5.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 55 68  1  0  0  0  0
  2 69  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249826

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(OS(O)(=O)=O)C=C1)C(C)O)C(=O)NC(CC(O)=O)C(=O)NC(CC1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H55N9O14S2/c1-24(54)38(53-40(59)30(45)18-26-12-14-28(15-13-26)67-69(64,65)66)44(63)48-23-36(55)49-34(20-27-22-47-31-11-7-6-10-29(27)31)42(61)50-32(16-17-68-2)41(60)52-35(21-37(56)57)43(62)51-33(39(46)58)19-25-8-4-3-5-9-25/h3-15,22,24,30,32-35,38,47,54H,16-21,23,45H2,1-2H3,(H2,46,58)(H,48,63)(H,49,55)(H,50,61)(H,51,62)(H,52,60)(H,53,59)(H,56,57)(H,64,65,66)

> <INCHI_KEY>
SOFCPCAYNWWFGV-UHFFFAOYSA-N

> <FORMULA>
C44H55N9O14S2

> <MOLECULAR_WEIGHT>
998.09

> <EXACT_MASS>
997.330989835

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
99.1289540846986

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{2-[2-(2-{2-amino-3-[4-(sulfooxy)phenyl]propanamido}-3-hydroxybutanamido)acetamido]-3-(1H-indol-3-yl)propanamido}-4-(methylsulfanyl)butanamido)-3-[(1-carbamoyl-2-phenylethyl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-2.5161755257833773

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.696221046729557

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0331512093036324

> <JCHEM_PKA_STRONGEST_BASIC>
7.712474490106733

> <JCHEM_POLAR_SURFACE_AREA>
380.63

> <JCHEM_REFRACTIVITY>
247.61280000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{2-[2-(2-{2-amino-3-[4-(sulfooxy)phenyl]propanamido}-3-hydroxybutanamido)acetamido]-3-(1H-indol-3-yl)propanamido}-4-(methylsulfanyl)butanamido)-3-[(1-carbamoyl-2-phenylethyl)carbamoyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249826
     RDKit          3D
Cerulein 7
124127  0  0  0  0  0  0  0  0999 V2000
   -0.1485    4.8120    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    3.4332   -0.3244 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800    2.5987   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    3.5501   -2.5153 C   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      20.644  -8.939   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.246  -9.585   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.107 -11.119   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.708 -11.764   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      17.569 -13.298   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      16.450 -10.877   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      15.052 -11.522   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.794 -10.634   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.934  -9.101   0.000  0.00  0.00           O+0
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HETATM   45  C   UNK     0      -5.080 -12.007   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.338 -11.119   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.199  -9.585   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.801  -8.939   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.026 -11.603   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.233 -12.491   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0      -2.424 -12.249   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      20.365 -12.007   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      21.763 -11.361   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      21.903  -9.827   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      23.021 -12.249   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      24.419 -11.603   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      25.677 -12.491   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      27.076 -11.845   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      28.334 -12.733   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      28.194 -14.267   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      26.796 -14.912   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      25.538 -14.025   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      29.452 -15.155   0.000  0.00  0.00           O+0
HETATM   64  S   UNK     0      30.850 -14.509   0.000  0.00  0.00           S+0
HETATM   65  O   UNK     0      32.248 -13.863   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      31.496 -15.907   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      30.205 -13.111   0.000  0.00  0.00           O+0
HETATM   68  N   UNK     0      22.881 -13.782   0.000  0.00  0.00           N+0
HETATM   69  O   UNK     0      17.988  -8.697   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   69                                                  
CONECT    3    2    4   52                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   13                                                  
CONECT   22   11   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   25   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   41   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52    3   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   68                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   63                                                  
CONECT   61   60   62                                                       
CONECT   62   61   57                                                       
CONECT   63   60   64                                                       
CONECT   64   63   65   66   67                                             
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   64                                                            
CONECT   68   55                                                            
CONECT   69    2                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  144    0
END

COMPND    HMDB0249826
HETATM    1  C1  UNL     1      -0.148   4.812   0.535  1.00  0.00           C  
HETATM    2  S1  UNL     1      -0.909   3.433  -0.324  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.280   2.599  -1.426  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.613   3.550  -2.515  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.615   2.956  -3.505  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.086   1.764  -4.064  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.173   1.510  -4.556  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.038   2.509  -4.481  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.776   0.337  -5.148  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.083  -0.876  -5.556  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.950  -0.718  -6.631  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.583  -0.498  -7.967  1.00  0.00           C  
HETATM   13  N2  UNL     1       1.709  -0.291  -8.651  1.00  0.00           N  
HETATM   14  C10 UNL     1       2.779  -0.359  -7.872  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.123  -0.246  -8.147  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.031  -0.412  -7.108  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.558  -0.688  -5.836  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.227  -0.798  -5.567  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.309  -0.630  -6.597  1.00  0.00           C  
HETATM   20  N3  UNL     1      -1.987   0.032  -4.377  1.00  0.00           N  
HETATM   21  C16 UNL     1      -3.300   0.123  -4.774  1.00  0.00           C  
HETATM   22  O2  UNL     1      -3.673   0.503  -5.928  1.00  0.00           O  
HETATM   23  C17 UNL     1      -4.426  -0.227  -3.859  1.00  0.00           C  
HETATM   24  N4  UNL     1      -4.073  -0.683  -2.581  1.00  0.00           N  
HETATM   25  C18 UNL     1      -4.971  -1.056  -1.515  1.00  0.00           C  
HETATM   26  O3  UNL     1      -6.204  -1.002  -1.726  1.00  0.00           O  
HETATM   27  C19 UNL     1      -4.406  -1.485  -0.233  1.00  0.00           C  
HETATM   28  N5  UNL     1      -5.288  -2.236   0.630  1.00  0.00           N  
HETATM   29  C20 UNL     1      -4.920  -3.574   0.938  1.00  0.00           C  
HETATM   30  O4  UNL     1      -3.876  -4.101   0.438  1.00  0.00           O  
HETATM   31  C21 UNL     1      -5.771  -4.355   1.872  1.00  0.00           C  
HETATM   32  N6  UNL     1      -6.939  -3.536   2.183  1.00  0.00           N  
HETATM   33  C22 UNL     1      -5.010  -4.650   3.163  1.00  0.00           C  
HETATM   34  C23 UNL     1      -3.780  -5.436   2.949  1.00  0.00           C  
HETATM   35  C24 UNL     1      -3.787  -6.830   2.974  1.00  0.00           C  
HETATM   36  C25 UNL     1      -2.639  -7.588   2.773  1.00  0.00           C  
HETATM   37  C26 UNL     1      -1.446  -6.963   2.541  1.00  0.00           C  
HETATM   38  O5  UNL     1      -0.266  -7.630   2.331  1.00  0.00           O  
HETATM   39  S2  UNL     1       0.119  -7.994   0.689  1.00  0.00           S  
HETATM   40  O6  UNL     1      -0.944  -8.896   0.147  1.00  0.00           O  
HETATM   41  O7  UNL     1       0.121  -6.660  -0.021  1.00  0.00           O  
HETATM   42  O8  UNL     1       1.634  -8.687   0.607  1.00  0.00           O  
HETATM   43  C27 UNL     1      -1.417  -5.577   2.513  1.00  0.00           C  
HETATM   44  C28 UNL     1      -2.578  -4.818   2.716  1.00  0.00           C  
HETATM   45  C29 UNL     1      -4.017  -0.281   0.637  1.00  0.00           C  
HETATM   46  C30 UNL     1      -3.160   0.732  -0.021  1.00  0.00           C  
HETATM   47  O9  UNL     1      -3.374  -0.753   1.804  1.00  0.00           O  
HETATM   48  C31 UNL     1       2.962   2.786  -2.911  1.00  0.00           C  
HETATM   49  O10 UNL     1       3.736   2.024  -3.560  1.00  0.00           O  
HETATM   50  N7  UNL     1       3.340   3.396  -1.747  1.00  0.00           N  
HETATM   51  C32 UNL     1       4.528   3.430  -0.937  1.00  0.00           C  
HETATM   52  C33 UNL     1       5.631   2.641  -1.656  1.00  0.00           C  
HETATM   53  C34 UNL     1       5.997   3.273  -2.940  1.00  0.00           C  
HETATM   54  O11 UNL     1       5.502   4.402  -3.211  1.00  0.00           O  
HETATM   55  O12 UNL     1       6.843   2.649  -3.802  1.00  0.00           O  
HETATM   56  C35 UNL     1       4.304   2.975   0.412  1.00  0.00           C  
HETATM   57  O13 UNL     1       3.443   2.019   0.561  1.00  0.00           O  
HETATM   58  N8  UNL     1       4.906   3.454   1.564  1.00  0.00           N  
HETATM   59  C36 UNL     1       4.568   2.894   2.890  1.00  0.00           C  
HETATM   60  C37 UNL     1       3.741   3.871   3.666  1.00  0.00           C  
HETATM   61  C38 UNL     1       3.309   3.356   4.984  1.00  0.00           C  
HETATM   62  C39 UNL     1       3.944   3.582   6.174  1.00  0.00           C  
HETATM   63  C40 UNL     1       3.495   3.059   7.388  1.00  0.00           C  
HETATM   64  C41 UNL     1       2.358   2.274   7.396  1.00  0.00           C  
HETATM   65  C42 UNL     1       1.688   2.024   6.211  1.00  0.00           C  
HETATM   66  C43 UNL     1       2.154   2.553   5.036  1.00  0.00           C  
HETATM   67  C44 UNL     1       5.834   2.623   3.576  1.00  0.00           C  
HETATM   68  N9  UNL     1       5.877   2.041   4.871  1.00  0.00           N  
HETATM   69  O14 UNL     1       6.952   2.902   3.031  1.00  0.00           O  
HETATM   70  H1  UNL     1      -0.778   5.720   0.351  1.00  0.00           H  
HETATM   71  H2  UNL     1       0.870   5.058   0.221  1.00  0.00           H  
HETATM   72  H3  UNL     1      -0.124   4.572   1.623  1.00  0.00           H  
HETATM   73  H4  UNL     1      -0.272   1.700  -1.824  1.00  0.00           H  
HETATM   74  H5  UNL     1       1.137   2.199  -0.862  1.00  0.00           H  
HETATM   75  H6  UNL     1       0.985   4.539  -2.127  1.00  0.00           H  
HETATM   76  H7  UNL     1      -0.302   3.842  -3.063  1.00  0.00           H  
HETATM   77  H8  UNL     1       1.699   3.714  -4.347  1.00  0.00           H  
HETATM   78  H9  UNL     1       1.771   0.948  -4.082  1.00  0.00           H  
HETATM   79  H10 UNL     1      -1.241   0.709  -6.197  1.00  0.00           H  
HETATM   80  H11 UNL     1       0.507  -1.363  -4.704  1.00  0.00           H  
HETATM   81  H12 UNL     1      -0.785  -1.718  -5.839  1.00  0.00           H  
HETATM   82  H13 UNL     1      -0.450  -0.501  -8.352  1.00  0.00           H  
HETATM   83  H14 UNL     1       1.731  -0.098  -9.688  1.00  0.00           H  
HETATM   84  H15 UNL     1       4.493  -0.028  -9.159  1.00  0.00           H  
HETATM   85  H16 UNL     1       6.088  -0.335  -7.269  1.00  0.00           H  
HETATM   86  H17 UNL     1       5.267  -0.829  -5.006  1.00  0.00           H  
HETATM   87  H18 UNL     1       2.825  -1.034  -4.586  1.00  0.00           H  
HETATM   88  H19 UNL     1      -1.726  -0.285  -3.393  1.00  0.00           H  
HETATM   89  H20 UNL     1      -5.112   0.652  -3.744  1.00  0.00           H  
HETATM   90  H21 UNL     1      -5.065  -0.964  -4.436  1.00  0.00           H  
HETATM   91  H22 UNL     1      -3.065  -0.797  -2.348  1.00  0.00           H  
HETATM   92  H23 UNL     1      -3.519  -2.109  -0.445  1.00  0.00           H  
HETATM   93  H24 UNL     1      -6.144  -1.823   1.001  1.00  0.00           H  
HETATM   94  H25 UNL     1      -6.130  -5.300   1.472  1.00  0.00           H  
HETATM   95  H26 UNL     1      -7.464  -3.310   1.336  1.00  0.00           H  
HETATM   96  H27 UNL     1      -6.646  -2.726   2.744  1.00  0.00           H  
HETATM   97  H28 UNL     1      -5.701  -5.205   3.823  1.00  0.00           H  
HETATM   98  H29 UNL     1      -4.772  -3.664   3.640  1.00  0.00           H  
HETATM   99  H30 UNL     1      -4.707  -7.340   3.158  1.00  0.00           H  
HETATM  100  H31 UNL     1      -2.673  -8.665   2.800  1.00  0.00           H  
HETATM  101  H32 UNL     1       2.111  -8.247  -0.163  1.00  0.00           H  
HETATM  102  H33 UNL     1      -0.502  -5.041   2.327  1.00  0.00           H  
HETATM  103  H34 UNL     1      -2.480  -3.731   2.689  1.00  0.00           H  
HETATM  104  H35 UNL     1      -4.945   0.228   0.990  1.00  0.00           H  
HETATM  105  H36 UNL     1      -3.771   1.430  -0.661  1.00  0.00           H  
HETATM  106  H37 UNL     1      -2.775   1.425   0.798  1.00  0.00           H  
HETATM  107  H38 UNL     1      -2.271   0.360  -0.547  1.00  0.00           H  
HETATM  108  H39 UNL     1      -2.695  -1.410   1.462  1.00  0.00           H  
HETATM  109  H40 UNL     1       2.577   4.035  -1.287  1.00  0.00           H  
HETATM  110  H41 UNL     1       4.924   4.489  -1.050  1.00  0.00           H  
HETATM  111  H42 UNL     1       5.337   1.594  -1.857  1.00  0.00           H  
HETATM  112  H43 UNL     1       6.536   2.574  -0.991  1.00  0.00           H  
HETATM  113  H44 UNL     1       7.146   1.689  -3.712  1.00  0.00           H  
HETATM  114  H45 UNL     1       5.605   4.210   1.544  1.00  0.00           H  
HETATM  115  H46 UNL     1       3.977   1.964   2.676  1.00  0.00           H  
HETATM  116  H47 UNL     1       4.260   4.844   3.824  1.00  0.00           H  
HETATM  117  H48 UNL     1       2.805   4.054   3.073  1.00  0.00           H  
HETATM  118  H49 UNL     1       4.841   4.206   6.219  1.00  0.00           H  
HETATM  119  H50 UNL     1       4.028   3.267   8.297  1.00  0.00           H  
HETATM  120  H51 UNL     1       1.965   1.842   8.322  1.00  0.00           H  
HETATM  121  H52 UNL     1       0.789   1.400   6.243  1.00  0.00           H  
HETATM  122  H53 UNL     1       1.631   2.362   4.100  1.00  0.00           H  
HETATM  123  H54 UNL     1       6.529   2.405   5.627  1.00  0.00           H  
HETATM  124  H55 UNL     1       5.275   1.237   5.147  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3
CONECT    3    4   73   74
CONECT    4    5   75   76
CONECT    5    6   48   77
CONECT    6    7   78
CONECT    7    8    8    9
CONECT    9   10   20   79
CONECT   10   11   80   81
CONECT   11   12   12   19
CONECT   12   13   82
CONECT   13   14   83
CONECT   14   15   15   19
CONECT   15   16   84
CONECT   16   17   17   85
CONECT   17   18   86
CONECT   18   19   19   87
CONECT   20   21   88
CONECT   21   22   22   23
CONECT   23   24   89   90
CONECT   24   25   91
CONECT   25   26   26   27
CONECT   27   28   45   92
CONECT   28   29   93
CONECT   29   30   30   31
CONECT   31   32   33   94
CONECT   32   95   96
CONECT   33   34   97   98
CONECT   34   35   35   44
CONECT   35   36   99
CONECT   36   37   37  100
CONECT   37   38   43
CONECT   38   39
CONECT   39   40   40   41   41
CONECT   39   42
CONECT   42  101
CONECT   43   44   44  102
CONECT   44  103
CONECT   45   46   47  104
CONECT   46  105  106  107
CONECT   47  108
CONECT   48   49   49   50
CONECT   50   51  109
CONECT   51   52   56  110
CONECT   52   53  111  112
CONECT   53   54   54   55
CONECT   55  113
CONECT   56   57   57   58
CONECT   58   59  114
CONECT   59   60   67  115
CONECT   60   61  116  117
CONECT   61   62   62   66
CONECT   62   63  118
CONECT   63   64   64  119
CONECT   64   65  120
CONECT   65   66   66  121
CONECT   66  122
CONECT   67   68   69   69
CONECT   68  123  124
END

HMDB0249826
     RDKit          3D
Cerulein 7
124127  0  0  0  0  0  0  0  0999 V2000
   -0.1485    4.8120    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    3.4332   -0.3244 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800    2.5987   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    3.5501   -2.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145    2.9562   -3.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859    1.7642   -4.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    1.5099   -4.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375    2.5093   -4.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758    0.3368   -5.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -0.8758   -5.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -0.7182   -6.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829   -0.4983   -7.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -0.2914   -8.6509 N   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

Not Available

Chemical Formula

C₄₄H₅₅N₉O₁₄S₂

Average Molecular Weight

998.09

Monoisotopic Molecular Weight

997.330989835

IUPAC Name

3-(2-{2-[2-(2-{2-amino-3-[4-(sulfooxy)phenyl]propanamido}-3-hydroxybutanamido)acetamido]-3-(1H-indol-3-yl)propanamido}-4-(methylsulfanyl)butanamido)-3-[(1-carbamoyl-2-phenylethyl)carbamoyl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CSCCC(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)CNC(=O)C(NC(=O)C(N)CC1=CC=C(OS(O)(=O)=O)C=C1)C(C)O)C(=O)NC(CC(O)=O)C(=O)NC(CC1=CC=CC=C1)C(N)=O

InChI Identifier

InChI=1S/C44H55N9O14S2/c1-24(54)38(53-40(59)30(45)18-26-12-14-28(15-13-26)67-69(64,65)66)44(63)48-23-36(55)49-34(20-27-22-47-31-11-7-6-10-29(27)31)42(61)50-32(16-17-68-2)41(60)52-35(21-37(56)57)43(62)51-33(39(46)58)19-25-8-4-3-5-9-25/h3-15,22,24,30,32-35,38,47,54H,16-21,23,45H2,1-2H3,(H2,46,58)(H,48,63)(H,49,55)(H,50,61)(H,51,62)(H,52,60)(H,53,59)(H,56,57)(H,64,65,66)

InChI Key

SOFCPCAYNWWFGV-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
Aspartic acid or derivatives
Methionine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Triptan
Phenylsulfate
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Arylsulfate
Amphetamine or derivatives
3-alkylindole
Indole
Indole or derivatives
Phenoxy compound
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Sulfuric acid ester
Fatty amide
N-acyl-amine
Sulfate-ester
Sulfuric acid monoester
Substituted pyrrole
Fatty acyl
Heteroaromatic compound
Organic sulfuric acid or derivatives
Pyrrole
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Dialkylthioether
Azacycle
Thioether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid
Sulfenyl compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Carbonyl group
Primary aliphatic amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Amine
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	0.26	ALOGPS
logP	-2.5	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	7.71	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	380.63 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	247.61 m³·mol⁻¹	ChemAxon
Polarizability	99.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	331.257	30932474
DeepCCS	[M+Na]+	305.276	30932474
AllCCS	[M+H]+	297.1	32859911
AllCCS	[M+H-H2O]+	297.9	32859911
AllCCS	[M+NH4]+	296.3	32859911
AllCCS	[M+Na]+	296.0	32859911
AllCCS	[M-H]-	246.5	32859911
AllCCS	[M+Na-2H]-	251.4	32859911
AllCCS	[M+HCOO]-	256.7	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cerulein 7 10V, Positive-QTOF	splash10-05ne-0253012409-5fd9ff9ed6aca916187a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cerulein 7 20V, Positive-QTOF	splash10-02u0-0951054208-437036a26e14b2d16322	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cerulein 7 40V, Positive-QTOF	splash10-0hmo-3920000100-8363c340e0ee4794361c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cerulein 7 10V, Negative-QTOF	splash10-0002-0011000029-9de57c3de7ea10747ce5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cerulein 7 20V, Negative-QTOF	splash10-000w-4242023069-50b5736276ace95ef2d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cerulein 7 40V, Negative-QTOF	splash10-0006-9741172621-8d8607e53a73346b0d7b	2021-10-12	Wishart Lab	View Spectrum

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

24995694

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57339545

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 Cerulein 7 (HMDB0249826)

MOL for HMDB0249826 (Cerulein 7)

3D MOL for HMDB0249826 (Cerulein 7)

3D SDF for HMDB0249826 (Cerulein 7)

3D-SDF for HMDB0249826 (Cerulein 7)

PDB for HMDB0249826 (Cerulein 7)

3D PDB for HMDB0249826 (Cerulein 7)

SMILES for HMDB0249826 (Cerulein 7)

INCHI for HMDB0249826 (Cerulein 7)

Structure for HMDB0249826 (Cerulein 7)

3D Structure for HMDB0249826 (Cerulein 7)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra