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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (8) Show 8 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:52:19 UTC

Update Date

2021-10-01 21:41:44 UTC

HMDB ID

HMDB0252148

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Exotoxin

Description

2-[(5-{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,5-dihydroxy-4-(phosphonooxy)hexanedioic acid belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review very few articles have been published on 2-[(5-{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,5-dihydroxy-4-(phosphonooxy)hexanedioic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Exotoxin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Exotoxin 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


  Mrv1533004161505302D          

 47 50  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -3.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -4.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -4.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -4.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447   -5.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516   -5.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926   -6.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476   -6.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955   -7.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -8.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984   -8.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -8.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -9.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -9.8776    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083  -10.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472   -9.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734  -10.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -7.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545   -7.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -8.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685   -7.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714   -8.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -7.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365   -7.9653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -6.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856   -5.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307   -5.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -4.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283   -5.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -0.8096    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 26 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
 23 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  1  0  0  0  0
 16 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 13 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 11 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

HMDB0252148
     RDKit          3D
Exotoxin
 79 82  0  0  0  0  0  0  0  0999 V2000
   -9.2703   -3.3602    0.8030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6141   -2.2648    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3205   -1.5170    2.3305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7435   -0.4696    2.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4528   -0.1974    2.7299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6894   -0.9019    1.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2898   -1.9665    1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3546   -2.5040    0.4377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2095   -1.8193    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4041   -0.8352    1.4590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4486    0.1660    1.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824    0.1554    1.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    1.2355    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435    0.7579   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115   -0.0843   -1.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404    0.4071   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -0.3417   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -1.8380   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -2.3139   -1.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -0.1899   -0.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    0.0513   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584    0.4460   -1.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940   -0.4374   -1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168    0.2555   -2.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825    1.4675   -2.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301   -0.4491   -3.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686   -1.0162   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667   -1.6643    0.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895   -0.0591    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7296   -0.7514    1.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3421   -0.6706    0.8372 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.0740   -1.9738    1.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0968    0.4847    1.8180 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5876   -0.2221   -0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1731    1.0610    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    0.5985    2.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1880    2.0116    1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883    2.5382    0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722    2.2349    3.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966    1.0024   -2.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    1.0319   -3.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    0.4673   -2.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    1.3830   -3.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3684    2.0862    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    3.4381    0.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0744    1.5090    1.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9111    2.2314    2.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9664   -3.1987    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0239   -4.3265    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3657    0.0900    3.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494   -1.9864    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304   -0.1050    2.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693    1.8659    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925    0.1946   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221    1.6298   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    1.4776   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -0.0994    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142   -2.3666    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948   -2.0010   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -2.9083   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -0.9374   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201   -1.3267   -1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160   -1.4146   -2.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644   -1.7881   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725   -2.4380    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5484    0.4014   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5691    1.1778    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6535   -1.0083   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849    1.6302    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270    0.7542    3.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830    3.1647    3.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    2.0367   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    1.4525   -4.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.5321   -2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735    2.2474   -2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542    1.9682   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    3.4853    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1798    1.4563    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7282    2.2325    3.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 29 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 21 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 13 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  7  2  1  0
 46 11  1  0
 10  6  1  0
 42 16  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  9 51  1  0
 11 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 21 61  1  0
 23 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  1  0
 45 77  1  0
 46 78  1  0
 47 79  1  0
M  END


  Mrv1533004161505302D          

 47 50  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -3.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -4.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -4.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -4.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447   -5.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516   -5.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926   -6.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476   -6.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955   -7.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -8.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984   -8.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -8.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -9.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -9.8776    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083  -10.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472   -9.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734  -10.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -7.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545   -7.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -8.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685   -7.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714   -8.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -7.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365   -7.9653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -6.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856   -5.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307   -5.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -4.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283   -5.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -0.8096    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 26 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
 23 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  1  0  0  0  0
 16 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 13 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 11 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252148

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C2N=CN(C3OC(COC4C(CO)OC(OC(C(O)C(OP(O)(O)=O)C(O)C(O)=O)C(O)=O)C(O)C4O)C(O)C3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N5O19P/c23-17-7-18(25-3-24-17)27(4-26-7)19-10(31)8(29)6(43-19)2-42-14-5(1-28)44-22(11(32)9(14)30)45-16(21(37)38)12(33)15(13(34)20(35)36)46-47(39,40)41/h3-6,8-16,19,22,28-34H,1-2H2,(H,35,36)(H,37,38)(H2,23,24,25)(H2,39,40,41)

> <INCHI_KEY>
OTLLEIBWKHEHGU-UHFFFAOYSA-N

> <FORMULA>
C22H32N5O19P

> <MOLECULAR_WEIGHT>
701.488

> <EXACT_MASS>
701.142910828

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
61.42710690161647

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(5-{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,5-dihydroxy-4-(phosphonooxy)hexanedioic acid

> <ALOGPS_LOGP>
-1.89

> <JCHEM_LOGP>
-8.746911899714137

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.8964009357447

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9499161167558414

> <JCHEM_PKA_STRONGEST_BASIC>
4.971165288551584

> <JCHEM_POLAR_SURFACE_AREA>
389.51000000000005

> <JCHEM_REFRACTIVITY>
141.1101

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
exotoxin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252148
     RDKit          3D
Exotoxin
 79 82  0  0  0  0  0  0  0  0999 V2000
   -9.2703   -3.3602    0.8030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6141   -2.2648    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3205   -1.5170    2.3305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7435   -0.4696    2.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4528   -0.1974    2.7299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6894   -0.9019    1.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2898   -1.9665    1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3546   -2.5040    0.4377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2095   -1.8193    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4041   -0.8352    1.4590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4486    0.1660    1.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824    0.1554    1.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    1.2355    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435    0.7579   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115   -0.0843   -1.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404    0.4071   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -0.3417   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -1.8380   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -2.3139   -1.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -0.1899   -0.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    0.0513   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584    0.4460   -1.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940   -0.4374   -1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168    0.2555   -2.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825    1.4675   -2.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301   -0.4491   -3.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686   -1.0162   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667   -1.6643    0.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895   -0.0591    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7296   -0.7514    1.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3421   -0.6706    0.8372 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.0740   -1.9738    1.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0968    0.4847    1.8180 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5876   -0.2221   -0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1731    1.0610    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    0.5985    2.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1880    2.0116    1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883    2.5382    0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722    2.2349    3.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966    1.0024   -2.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    1.0319   -3.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    0.4673   -2.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    1.3830   -3.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3684    2.0862    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    3.4381    0.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0744    1.5090    1.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9111    2.2314    2.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9664   -3.1987    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0239   -4.3265    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3657    0.0900    3.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494   -1.9864    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304   -0.1050    2.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693    1.8659    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925    0.1946   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221    1.6298   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    1.4776   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -0.0994    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142   -2.3666    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948   -2.0010   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -2.9083   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -0.9374   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201   -1.3267   -1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160   -1.4146   -2.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644   -1.7881   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725   -2.4380    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5484    0.4014   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5691    1.1778    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6535   -1.0083   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849    1.6302    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270    0.7542    3.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830    3.1647    3.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    2.0367   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    1.4525   -4.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.5321   -2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735    2.2474   -2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542    1.9682   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    3.4853    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1798    1.4563    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7282    2.2325    3.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
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 12 13  1  0
 13 14  1  0
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 15 16  1  0
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 20 21  1  0
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 24 25  2  0
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 37 39  1  0
 21 40  1  0
 40 41  1  0
 40 42  1  0
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 13 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  7  2  1  0
 46 11  1  0
 10  6  1  0
 42 16  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  9 51  1  0
 11 52  1  0
 13 53  1  0
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 33 67  1  0
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 43 75  1  0
 44 76  1  0
 45 77  1  0
 46 78  1  0
 47 79  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  N   UNK     0       6.121   3.850   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.454   1.540   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.752  -3.186   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.846  -4.432   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.322  -5.897   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.292  -7.041   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.768  -8.506   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.274  -8.826   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.305  -7.682   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.750 -10.291   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.256 -10.611   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.720 -11.435   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.195 -12.900   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.165 -14.044   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.641 -15.509   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.610 -16.653   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.147 -15.829   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.623 -17.294   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0       4.593 -18.438   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0       3.562 -19.583   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.448 -17.408   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.737 -19.469   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.178 -14.685   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.702 -13.220   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.684 -15.005   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.714 -13.860   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.160 -16.469   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.659 -13.724   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.628 -14.869   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.183 -12.259   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.213 -11.115   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.737  -9.650   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.231  -9.330   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.799 -10.475   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.382  -3.956   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.136  -4.862   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.382  -2.416   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.136  -1.511   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10   12   46                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   44                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   41                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   40                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   37                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   26   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   23   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   21   41                                                       
CONECT   41   40   16   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   13   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   11   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

COMPND    HMDB0252148
HETATM    1  N1  UNL     1      -9.270  -3.360   0.803  1.00  0.00           N  
HETATM    2  C1  UNL     1      -8.614  -2.265   1.459  1.00  0.00           C  
HETATM    3  N2  UNL     1      -9.320  -1.517   2.330  1.00  0.00           N  
HETATM    4  C2  UNL     1      -8.743  -0.470   2.978  1.00  0.00           C  
HETATM    5  N3  UNL     1      -7.453  -0.197   2.730  1.00  0.00           N  
HETATM    6  C3  UNL     1      -6.689  -0.902   1.874  1.00  0.00           C  
HETATM    7  C4  UNL     1      -7.290  -1.966   1.220  1.00  0.00           C  
HETATM    8  N4  UNL     1      -6.355  -2.504   0.438  1.00  0.00           N  
HETATM    9  C5  UNL     1      -5.210  -1.819   0.581  1.00  0.00           C  
HETATM   10  N5  UNL     1      -5.404  -0.835   1.459  1.00  0.00           N  
HETATM   11  C6  UNL     1      -4.449   0.166   1.934  1.00  0.00           C  
HETATM   12  O1  UNL     1      -3.282   0.155   1.231  1.00  0.00           O  
HETATM   13  C7  UNL     1      -3.165   1.235   0.415  1.00  0.00           C  
HETATM   14  C8  UNL     1      -3.144   0.758  -1.044  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.112  -0.084  -1.338  1.00  0.00           O  
HETATM   16  C9  UNL     1      -0.840   0.407  -1.194  1.00  0.00           C  
HETATM   17  C10 UNL     1      -0.097  -0.342  -0.146  1.00  0.00           C  
HETATM   18  C11 UNL     1      -0.400  -1.838  -0.305  1.00  0.00           C  
HETATM   19  O3  UNL     1       0.176  -2.314  -1.459  1.00  0.00           O  
HETATM   20  O4  UNL     1       1.251  -0.190  -0.092  1.00  0.00           O  
HETATM   21  C12 UNL     1       1.935   0.051  -1.241  1.00  0.00           C  
HETATM   22  O5  UNL     1       3.258   0.446  -1.018  1.00  0.00           O  
HETATM   23  C13 UNL     1       4.194  -0.437  -1.496  1.00  0.00           C  
HETATM   24  C14 UNL     1       5.117   0.256  -2.416  1.00  0.00           C  
HETATM   25  O6  UNL     1       4.983   1.467  -2.645  1.00  0.00           O  
HETATM   26  O7  UNL     1       6.130  -0.449  -3.022  1.00  0.00           O  
HETATM   27  C15 UNL     1       4.969  -1.016  -0.337  1.00  0.00           C  
HETATM   28  O8  UNL     1       4.167  -1.664   0.587  1.00  0.00           O  
HETATM   29  C16 UNL     1       5.890  -0.059   0.358  1.00  0.00           C  
HETATM   30  O9  UNL     1       6.730  -0.751   1.249  1.00  0.00           O  
HETATM   31  P1  UNL     1       8.342  -0.671   0.837  1.00  0.00           P  
HETATM   32  O10 UNL     1       9.074  -1.974   1.069  1.00  0.00           O  
HETATM   33  O11 UNL     1       9.097   0.485   1.818  1.00  0.00           O  
HETATM   34  O12 UNL     1       8.588  -0.222  -0.769  1.00  0.00           O  
HETATM   35  C17 UNL     1       5.173   1.061   1.085  1.00  0.00           C  
HETATM   36  O13 UNL     1       4.377   0.599   2.107  1.00  0.00           O  
HETATM   37  C18 UNL     1       6.188   2.012   1.674  1.00  0.00           C  
HETATM   38  O14 UNL     1       6.988   2.538   0.860  1.00  0.00           O  
HETATM   39  O15 UNL     1       6.172   2.235   3.030  1.00  0.00           O  
HETATM   40  C19 UNL     1       1.297   1.002  -2.202  1.00  0.00           C  
HETATM   41  O16 UNL     1       2.027   1.032  -3.391  1.00  0.00           O  
HETATM   42  C20 UNL     1      -0.087   0.467  -2.504  1.00  0.00           C  
HETATM   43  O17 UNL     1      -0.669   1.383  -3.385  1.00  0.00           O  
HETATM   44  C21 UNL     1      -4.368   2.086   0.616  1.00  0.00           C  
HETATM   45  O18 UNL     1      -4.044   3.438   0.794  1.00  0.00           O  
HETATM   46  C22 UNL     1      -5.074   1.509   1.788  1.00  0.00           C  
HETATM   47  O19 UNL     1      -4.911   2.231   2.967  1.00  0.00           O  
HETATM   48  H1  UNL     1      -9.966  -3.199   0.047  1.00  0.00           H  
HETATM   49  H2  UNL     1      -9.024  -4.327   1.112  1.00  0.00           H  
HETATM   50  H3  UNL     1      -9.366   0.090   3.664  1.00  0.00           H  
HETATM   51  H4  UNL     1      -4.249  -1.986   0.093  1.00  0.00           H  
HETATM   52  H5  UNL     1      -4.230  -0.105   2.994  1.00  0.00           H  
HETATM   53  H6  UNL     1      -2.269   1.866   0.623  1.00  0.00           H  
HETATM   54  H7  UNL     1      -4.092   0.195  -1.177  1.00  0.00           H  
HETATM   55  H8  UNL     1      -3.222   1.630  -1.729  1.00  0.00           H  
HETATM   56  H9  UNL     1      -0.927   1.478  -0.839  1.00  0.00           H  
HETATM   57  H10 UNL     1      -0.585  -0.099   0.857  1.00  0.00           H  
HETATM   58  H11 UNL     1      -0.014  -2.367   0.612  1.00  0.00           H  
HETATM   59  H12 UNL     1      -1.495  -2.001  -0.372  1.00  0.00           H  
HETATM   60  H13 UNL     1      -0.388  -2.908  -1.980  1.00  0.00           H  
HETATM   61  H14 UNL     1       2.025  -0.937  -1.786  1.00  0.00           H  
HETATM   62  H15 UNL     1       3.720  -1.327  -1.995  1.00  0.00           H  
HETATM   63  H16 UNL     1       6.316  -1.415  -2.795  1.00  0.00           H  
HETATM   64  H17 UNL     1       5.664  -1.788  -0.802  1.00  0.00           H  
HETATM   65  H18 UNL     1       4.672  -2.438   0.925  1.00  0.00           H  
HETATM   66  H19 UNL     1       6.548   0.401  -0.399  1.00  0.00           H  
HETATM   67  H20 UNL     1       9.569   1.178   1.285  1.00  0.00           H  
HETATM   68  H21 UNL     1       8.654  -1.008  -1.369  1.00  0.00           H  
HETATM   69  H22 UNL     1       4.585   1.630   0.354  1.00  0.00           H  
HETATM   70  H23 UNL     1       4.727   0.754   3.011  1.00  0.00           H  
HETATM   71  H24 UNL     1       6.383   3.165   3.353  1.00  0.00           H  
HETATM   72  H25 UNL     1       1.235   2.037  -1.805  1.00  0.00           H  
HETATM   73  H26 UNL     1       1.425   1.453  -4.074  1.00  0.00           H  
HETATM   74  H27 UNL     1      -0.042  -0.532  -2.931  1.00  0.00           H  
HETATM   75  H28 UNL     1      -0.773   2.247  -2.962  1.00  0.00           H  
HETATM   76  H29 UNL     1      -5.054   1.968  -0.274  1.00  0.00           H  
HETATM   77  H30 UNL     1      -3.047   3.485   0.784  1.00  0.00           H  
HETATM   78  H31 UNL     1      -6.180   1.456   1.589  1.00  0.00           H  
HETATM   79  H32 UNL     1      -5.728   2.233   3.525  1.00  0.00           H  
CONECT    1    2   48   49
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   50
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   51
CONECT   10   11
CONECT   11   12   46   52
CONECT   12   13
CONECT   13   14   44   53
CONECT   14   15   54   55
CONECT   15   16
CONECT   16   17   42   56
CONECT   17   18   20   57
CONECT   18   19   58   59
CONECT   19   60
CONECT   20   21
CONECT   21   22   40   61
CONECT   22   23
CONECT   23   24   27   62
CONECT   24   25   25   26
CONECT   26   63
CONECT   27   28   29   64
CONECT   28   65
CONECT   29   30   35   66
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33   67
CONECT   34   68
CONECT   35   36   37   69
CONECT   36   70
CONECT   37   38   38   39
CONECT   39   71
CONECT   40   41   42   72
CONECT   41   73
CONECT   42   43   74
CONECT   43   75
CONECT   44   45   46   76
CONECT   45   77
CONECT   46   47   78
CONECT   47   79
END

HMDB0252148
     RDKit          3D
Exotoxin
 79 82  0  0  0  0  0  0  0  0999 V2000
   -9.2703   -3.3602    0.8030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6141   -2.2648    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3205   -1.5170    2.3305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7435   -0.4696    2.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4528   -0.1974    2.7299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6894   -0.9019    1.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2898   -1.9665    1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3546   -2.5040    0.4377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2095   -1.8193    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4041   -0.8352    1.4590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4486    0.1660    1.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824    0.1554    1.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    1.2355    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435    0.7579   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115   -0.0843   -1.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404    0.4071   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -0.3417   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -1.8380   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -2.3139   -1.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -0.1899   -0.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    0.0513   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584    0.4460   -1.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940   -0.4374   -1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168    0.2555   -2.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825    1.4675   -2.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301   -0.4491   -3.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686   -1.0162   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667   -1.6643    0.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895   -0.0591    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7296   -0.7514    1.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3421   -0.6706    0.8372 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.0740   -1.9738    1.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0968    0.4847    1.8180 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5876   -0.2221   -0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1731    1.0610    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    0.5985    2.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1880    2.0116    1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883    2.5382    0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722    2.2349    3.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966    1.0024   -2.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    1.0319   -3.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    0.4673   -2.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    1.3830   -3.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3684    2.0862    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    3.4381    0.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0744    1.5090    1.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9111    2.2314    2.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9664   -3.1987    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0239   -4.3265    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3657    0.0900    3.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494   -1.9864    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304   -0.1050    2.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693    1.8659    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925    0.1946   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221    1.6298   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    1.4776   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -0.0994    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142   -2.3666    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948   -2.0010   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -2.9083   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -0.9374   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201   -1.3267   -1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160   -1.4146   -2.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644   -1.7881   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725   -2.4380    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5484    0.4014   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5691    1.1778    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6535   -1.0083   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849    1.6302    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270    0.7542    3.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830    3.1647    3.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    2.0367   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    1.4525   -4.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.5321   -2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735    2.2474   -2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542    1.9682   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    3.4853    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1798    1.4563    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7282    2.2325    3.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 29 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 21 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 13 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  7  2  1  0
 46 11  1  0
 10  6  1  0
 42 16  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  9 51  1  0
 11 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 21 61  1  0
 23 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  1  0
 45 77  1  0
 46 78  1  0
 47 79  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[(5-{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,5-dihydroxy-4-(phosphonooxy)hexanedioate	Generator
Thuringiensin, sodium salt	MeSH
beta-Exotoxin, bacillus thuringiensis	MeSH
Exotoxins	MeSH

Chemical Formula

C₂₂H₃₂N₅O₁₉P

Average Molecular Weight

701.488

Monoisotopic Molecular Weight

701.142910828

IUPAC Name

2-[(5-{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,5-dihydroxy-4-(phosphonooxy)hexanedioic acid

Traditional Name

exotoxin

CAS Registry Number

Not Available

SMILES

NC1=C2N=CN(C3OC(COC4C(CO)OC(OC(C(O)C(OP(O)(O)=O)C(O)C(O)=O)C(O)=O)C(O)C4O)C(O)C3O)C2=NC=N1

InChI Identifier

InChI=1S/C22H32N5O19P/c23-17-7-18(25-3-24-17)27(4-26-7)19-10(31)8(29)6(43-19)2-42-14-5(1-28)44-22(11(32)9(14)30)45-16(21(37)38)12(33)15(13(34)20(35)36)46-47(39,40)41/h3-6,8-16,19,22,28-34H,1-2H2,(H,35,36)(H,37,38)(H2,23,24,25)(H2,39,40,41)

InChI Key

OTLLEIBWKHEHGU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Glucuronic acid or derivatives
O-glycosyl compound
N-glycosyl compound
Glycosyl compound
Disaccharide
6-aminopurine
Imidazopyrimidine
Medium-chain hydroxy acid
Purine
Medium-chain fatty acid
Hydroxy fatty acid
Aminopyrimidine
Beta-hydroxy acid
Monoalkyl phosphate
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Fatty acyl
Fatty acid
N-substituted imidazole
Imidolactam
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Alkyl phosphate
Pyrimidine
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Amino acid or derivatives
Secondary alcohol
Amino acid
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Acetal
Ether
Azacycle
Oxacycle
Amine
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary amine
Organic oxide
Primary alcohol
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
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)

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	-1.9	ALOGPS
logP	-8.7	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	0.95	ChemAxon
pKa (Strongest Basic)	4.97	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	389.51 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	141.11 m³·mol⁻¹	ChemAxon
Polarizability	61.43 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+H]+	234.02	30932474
DeepCCS	[M-H]-	232.125	30932474
DeepCCS	[M-2H]-	265.792	30932474
DeepCCS	[M+Na]+	240.993	30932474
AllCCS	[M+H]+	235.7	32859911
AllCCS	[M+H-H2O]+	235.3	32859911
AllCCS	[M+NH4]+	236.1	32859911
AllCCS	[M+Na]+	236.2	32859911
AllCCS	[M-H]-	233.8	32859911
AllCCS	[M+Na-2H]-	235.6	32859911
AllCCS	[M+HCOO]-	237.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Exotoxin	NC1=C2N=CN(C3OC(COC4C(CO)OC(OC(C(O)C(OP(O)(O)=O)C(O)C(O)=O)C(O)=O)C(O)C4O)C(O)C3O)C2=NC=N1	5036.9	Standard polar	33892256
Exotoxin	NC1=C2N=CN(C3OC(COC4C(CO)OC(OC(C(O)C(OP(O)(O)=O)C(O)C(O)=O)C(O)=O)C(O)C4O)C(O)C3O)C2=NC=N1	4146.5	Standard non polar	33892256
Exotoxin	NC1=C2N=CN(C3OC(COC4C(CO)OC(OC(C(O)C(OP(O)(O)=O)C(O)C(O)=O)C(O)=O)C(O)C4O)C(O)C3O)C2=NC=N1	5893.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Exotoxin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Exotoxin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Exotoxin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Exotoxin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Exotoxin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Exotoxin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Exotoxin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Exotoxin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Exotoxin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Exotoxin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Exotoxin GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Exotoxin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Exotoxin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Exotoxin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Exotoxin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Exotoxin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Exotoxin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Exotoxin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Exotoxin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Exotoxin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Exotoxin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Exotoxin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Exotoxin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Exotoxin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Exotoxin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Exotoxin 10V, Positive-QTOF	splash10-0019-0950105300-127e5ec9f161a04684f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Exotoxin 20V, Positive-QTOF	splash10-000i-0900000000-f23faa529854fc353aa2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Exotoxin 40V, Positive-QTOF	splash10-000i-2910000000-5bdefa857bfdef743a9b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Exotoxin 10V, Negative-QTOF	splash10-0udi-0030201900-a3fc2947c697ee56d323	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Exotoxin 20V, Negative-QTOF	splash10-003r-3970202000-68bcd014d4910c886be2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Exotoxin 40V, Negative-QTOF	splash10-003r-4910000000-fbb3608803f5370ed938	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

269364

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 ]

Enzymes

Enzyme Details

1. Prolow-density lipoprotein receptor-related protein 1

General function:: Involved in calcium ion binding
Specific function:: Endocytic receptor involved in endocytosis and in phagocytosis of apoptotic cells. Required for early embryonic development. Involved in cellular lipid homeostasis. Involved in the plasma clearance of chylomicron remnants and activated LRPAP1 (alpha 2-macroglobulin), as well as the local metabolism of complexes between plasminogen activators and their endogenous inhibitors. May modulate cellular events, such as APP metabolism, kinase-dependent intracellular signaling, neuronal calcium signaling as well as neurotransmission
Gene Name:: LRP1
Uniprot ID:: Q07954
Molecular weight:: 504570.7

Enzyme Details

2. Secretion system apparatus protein SsaV

General function:: Not Available
Specific function:: Component of Salmonella pathogenicity island 2 (SPI-2) type III secretion system, required for secretion of some type III-secreted effectors including the SpvB exotoxin.
Gene Name:: SSAV
Uniprot ID:: D0ZWU0
Molecular weight:: 75320.9

Enzyme Details

3. Secretion system apparatus protein SsaV

General function:: Not Available
Specific function:: Component of Salmonella pathogenicity island 2 (SPI-2) type III secretion system, required for secretion of some type III-secreted effectors including the SpvB exotoxin.
Gene Name:: SSAV
Uniprot ID:: B5FII7
Molecular weight:: 75320.9

Enzyme Details

4. Secretion system apparatus lipoprotein SsaJ

General function:: Not Available
Specific function:: Component of Salmonella pathogenicity island 2 (SPI-2) type III secretion system, required for secretion of some type III-secreted effectors including the SpvB exotoxin.
Gene Name:: SSAJ
Uniprot ID:: D0ZWT5
Molecular weight:: 28521.27

Enzyme Details

5. DPH3 homolog

General function:: Not Available
Specific function:: Essential for the first step in the synthesis of diphthamide, a post-translational modification of histidine which occurs in elongation factor 2 (EEF2) and which can be ADP-ribosylated by diphtheria toxin and by Pseudomonas exotoxin A (Eta).Down-regulation increases extracellular release of proteoglycans, indicating a possible role in the secretion process. Stimulates binding of GNEFR to SEC5.
Gene Name:: DPH3
Uniprot ID:: Q96FX2
Molecular weight:: 9240.135

Enzyme Details

6. Protein GPR107

General function:: Not Available
Specific function:: Has been proposed to act as a receptor for neuronostatin, a peptide derived from the somatostatin/SST precursor (PubMed:22933024). Involved in blood sugar regulation through the induction of glucagon in response to low glucose (By similarity).(Microbial infection) Required for intoxication by Pseudomonas aeruginosa exotoxin A and Campylobacter jejuni CDT. May contribute to the retrograde transport of bacterial toxins, including cholera toxin, from the trans-Golgi network to the endoplasmic reticulum.
Gene Name:: GPR107
Uniprot ID:: Q5VW38
Molecular weight:: 66989.725

Enzyme Details

7. Diphthine methyltransferase

General function:: Not Available
Specific function:: Catalyzes the demethylation of diphthine methyl ester to form diphthine, an intermediate diphthamide biosynthesis, a post-translational modification of histidine which occurs in translation elongation factor 2 (EEF2) which can be ADP-ribosylated by diphtheria toxin and by Pseudomonas exotoxin A (Eta).
Gene Name:: DPH7
Uniprot ID:: Q9BTV6
Molecular weight:: 50574.915

Enzyme Details

8. DnaJ homolog subfamily C member 24

General function:: Not Available
Specific function:: Stimulates the ATPase activity of several Hsp70-type chaperones. This ability is enhanced by iron-binding. The iron-bound form is redox-active and can function as electron carrier. Plays a role in the diphthamide biosynthesis, a post-translational modification of histidine which occurs in translation elongation factor 2 (EEF2) which can be ADP-ribosylated by diphtheria toxin and by Pseudomonas exotoxin A (Eta).
Gene Name:: DNAJC24
Uniprot ID:: Q6P3W2
Molecular weight:: 17139.16

Showing metabocard for Exotoxin (HMDB0252148)

MOL for HMDB0252148 (Exotoxin)

3D MOL for HMDB0252148 (Exotoxin)

3D SDF for HMDB0252148 (Exotoxin)

3D-SDF for HMDB0252148 (Exotoxin)

PDB for HMDB0252148 (Exotoxin)

3D PDB for HMDB0252148 (Exotoxin)

SMILES for HMDB0252148 (Exotoxin)

INCHI for HMDB0252148 (Exotoxin)

Structure for HMDB0252148 (Exotoxin)

3D Structure for HMDB0252148 (Exotoxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes