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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:45:37 UTC

Update Date

2021-09-26 23:05:32 UTC

HMDB ID

HMDB0252744

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Gliadins

Description

Gliadin, also known as alpha gliadin, 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. Gliadin has been detected, but not quantified in, several different foods, such as breakfast cereal, cereals and cereal products, common wheats (Triticum aestivum), and wheats (Triticum). This could make gliadin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Gliadin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Gliadins is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Gliadins 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


  Mrv1533007131513512D          

 45 47  0  0  0  0            999 V2000
   -0.1413    8.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972    4.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1103    5.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237    5.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237    6.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487    5.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487    6.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404    5.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2498    7.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    5.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6623    8.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    8.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828    5.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    6.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    6.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612    6.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    6.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953    6.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4248    7.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843    7.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7748    6.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375    4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4873    8.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363    6.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873    6.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487    6.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023    6.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123    8.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    7.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    4.1796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8998    9.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    7.1466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123    6.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362    7.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543    6.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862    6.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    3.7381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9814    6.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7748    7.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362    6.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572    7.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873    8.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4248    9.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18 15  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 18  1  0  0  0  0
 31 23  2  0  0  0  0
 32 24  2  0  0  0  0
 33 19  1  4  0  0  0
 33 25  2  0  0  0  0
 34 20  1  4  0  0  0
 34 26  2  0  0  0  0
 35 13  1  0  0  0  0
 35 21  1  0  0  0  0
 35 27  1  0  0  0  0
 36 14  1  0  0  0  0
 36 22  1  0  0  0  0
 36 28  1  0  0  0  0
 37 17  1  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40 25  1  0  0  0  0
 41 26  1  0  0  0  0
 42 27  2  0  0  0  0
 43 28  2  0  0  0  0
 44 29  2  0  0  0  0
 45 29  1  0  0  0  0
M  END

HMDB0252744
     RDKit          3D
Gliadins
 86 88  0  0  0  0  0  0  0  0999 V2000
   -4.9299    3.0795    1.5572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8556    3.2041    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4914    3.7188   -0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2283    2.7845    0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7636    1.7076    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8720    0.4272    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5741    0.6887   -0.2059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056    0.3095   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    1.1824   -0.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846   -0.8379    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548   -2.0053    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -2.9217   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -2.2671   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -1.4287   -0.2770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493   -1.2021   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -0.3600    0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484   -1.8416   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788   -3.0899   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030   -4.1162    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524   -5.3007    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -5.6610    1.9096 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972   -6.0320    0.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -0.8724   -0.9046 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801    0.0458   -1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    0.0798   -2.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.0759   -1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    0.9132   -3.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -0.1314   -3.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -0.2142   -1.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    0.9328   -1.1152 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    1.7695   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    2.7162    0.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267    1.6422    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043    2.4437    1.9883 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    2.1938   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0500    2.0726    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8513    0.9524    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9957    0.8630    1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3801    1.8740    2.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5531    1.7205    3.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938    3.0023    2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387    3.0912    1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6085   -0.5395   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7538   -0.8824   -0.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1047   -1.0591   -1.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288    3.3606    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8309    4.5997   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6983   -1.8087    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4452   -2.9867   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -3.8935   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592   -1.6793   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820   -3.0262   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -2.1747   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367   -2.8011    0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -3.5343   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -4.5036   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882   -3.7088    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315   -5.1030    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4431    2.0878   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9004    1.8908   -3.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -1.0966   -3.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154    0.2670   -3.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8186   -0.2923   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -1.1772   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354    0.6119    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    3.2710    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    1.8266    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    1.7500   -0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226    3.3008   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5595    0.1341    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5958   -0.0482    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8627    2.4443    3.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    3.7813    3.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619    4.0088    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3875   -1.9820   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 20 22  1  0
 17 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
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 39 40  1  0
 39 41  1  0
 41 42  2  0
  6 43  1  0
 43 44  2  0
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 14 10  1  0
 30 26  1  0
 42 36  1  0
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  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
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 17 61  1  0
 18 62  1  0
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 29 75  1  0
 33 76  1  0
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 35 79  1  0
 35 80  1  0
 37 81  1  0
 38 82  1  0
 40 83  1  0
 41 84  1  0
 42 85  1  0
 45 86  1  0
M  END


  Mrv1533007131513512D          

 45 47  0  0  0  0            999 V2000
   -0.1413    8.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972    4.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1103    5.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237    5.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237    6.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487    5.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487    6.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404    5.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2498    7.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    5.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6623    8.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    8.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828    5.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    6.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    6.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612    6.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    6.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953    6.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4248    7.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843    7.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7748    6.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375    4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4873    8.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363    6.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873    6.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487    6.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023    6.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123    8.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    7.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    4.1796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8998    9.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    7.1466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123    6.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362    7.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543    6.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862    6.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    3.7381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8998    7.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814    6.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7748    7.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362    6.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572    7.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873    8.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4248    9.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18 15  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 18  1  0  0  0  0
 31 23  2  0  0  0  0
 32 24  2  0  0  0  0
 33 19  1  4  0  0  0
 33 25  2  0  0  0  0
 34 20  1  4  0  0  0
 34 26  2  0  0  0  0
 35 13  1  0  0  0  0
 35 21  1  0  0  0  0
 35 27  1  0  0  0  0
 36 14  1  0  0  0  0
 36 22  1  0  0  0  0
 36 28  1  0  0  0  0
 37 17  1  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40 25  1  0  0  0  0
 41 26  1  0  0  0  0
 42 27  2  0  0  0  0
 43 28  2  0  0  0  0
 44 29  2  0  0  0  0
 45 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252744

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(O)=NC(CCC(O)=N)C(=O)N1CCCC1C(O)=NC(CCC(O)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H41N7O9/c30-18(15-16-5-7-17(37)8-6-16)27(42)35-13-1-3-21(35)25(40)33-19(9-11-23(31)38)28(43)36-14-2-4-22(36)26(41)34-20(29(44)45)10-12-24(32)39/h5-8,18-22,37H,1-4,9-15,30H2,(H2,31,38)(H2,32,39)(H,33,40)(H,34,41)(H,44,45)

> <INCHI_KEY>
HZWWPUTXBJEENE-UHFFFAOYSA-N

> <FORMULA>
C29H41N7O9

> <MOLECULAR_WEIGHT>
631.687

> <EXACT_MASS>
631.296575928

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
63.826490250164156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(1-{2-[({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoic acid

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-7.710877281941988

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-0.24307198002585828

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8493255269905742

> <JCHEM_PKA_STRONGEST_BASIC>
13.00603638375301

> <JCHEM_POLAR_SURFACE_AREA>
277.51

> <JCHEM_REFRACTIVITY>
179.80680000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1-{2-[({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252744
     RDKit          3D
Gliadins
 86 88  0  0  0  0  0  0  0  0999 V2000
   -4.9299    3.0795    1.5572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8556    3.2041    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4914    3.7188   -0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2283    2.7845    0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7636    1.7076    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8720    0.4272    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5741    0.6887   -0.2059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056    0.3095   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    1.1824   -0.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846   -0.8379    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548   -2.0053    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -2.9217   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -2.2671   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -1.4287   -0.2770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493   -1.2021   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -0.3600    0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484   -1.8416   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788   -3.0899   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030   -4.1162    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524   -5.3007    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -5.6610    1.9096 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972   -6.0320    0.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -0.8724   -0.9046 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801    0.0458   -1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    0.0798   -2.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.0759   -1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    0.9132   -3.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -0.1314   -3.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -0.2142   -1.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    0.9328   -1.1152 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    1.7695   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    2.7162    0.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267    1.6422    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043    2.4437    1.9883 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    2.1938   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0500    2.0726    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8513    0.9524    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9957    0.8630    1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3801    1.8740    2.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5531    1.7205    3.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938    3.0023    2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387    3.0912    1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6085   -0.5395   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7538   -0.8824   -0.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1047   -1.0591   -1.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288    3.3606    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8309    4.5997   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8688    3.6980    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3204    2.5573    2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8555    1.9872   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7535    1.3714    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9570    0.0748    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    1.8894   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169   -0.4163    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595   -2.5120    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983   -1.8087    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4452   -2.9867   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -3.8935   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592   -1.6793   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820   -3.0262   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -2.1747   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367   -2.8011    0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -3.5343   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -4.5036   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882   -3.7088    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315   -5.1030    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -5.7971    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816   -0.6612   -3.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    2.0878   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    0.5619   -4.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    1.8908   -3.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -1.0966   -3.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154    0.2670   -3.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8186   -0.2923   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -1.1772   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354    0.6119    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    3.2710    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    1.8266    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    1.7500   -0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226    3.3008   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5595    0.1341    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5958   -0.0482    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8627    2.4443    3.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    3.7813    3.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619    4.0088    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3875   -1.9820   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 20 22  1  0
 17 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
  6 43  1  0
 43 44  2  0
 43 45  1  0
 14 10  1  0
 30 26  1  0
 42 36  1  0
  1 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  9 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 21 66  1  0
 22 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 33 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 37 81  1  0
 38 82  1  0
 40 83  1  0
 41 84  1  0
 42 85  1  0
 45 86  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -0.264  16.441   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.395   9.095   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.597  15.671   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.539  10.126   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.644  10.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.644  12.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.184  10.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.184  12.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.369  10.731   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.533  14.200   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.399   9.587   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.303  15.534   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.881  15.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.061   9.865   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.334  11.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.874  11.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.954  11.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.564  12.670   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.845  12.196   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.993  14.200   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.277  14.165   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.913  11.533   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.923   8.122   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.843  15.534   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.308  13.020   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.683  12.866   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.024  12.670   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.351  12.516   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -11.223  15.534   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       3.334  14.004   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      -3.417   7.802   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0     -16.613  16.867   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      -3.814  13.340   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0     -11.223  12.866   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       0.254  14.004   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      -7.381  11.372   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0       9.494  11.336   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.954   6.978   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -16.613  14.200   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.832  11.556   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.913  14.200   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.254  11.336   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -6.827  13.981   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -9.683  15.534   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -11.993  16.867   0.000  0.00  0.00           O+0
CONECT    1    3   13                                                       
CONECT    2    4   14                                                       
CONECT    3    1   21                                                       
CONECT    4    2   22                                                       
CONECT    5    7   16                                                       
CONECT    6    8   16                                                       
CONECT    7    5   17                                                       
CONECT    8    6   17                                                       
CONECT    9   11   19                                                       
CONECT   10   12   20                                                       
CONECT   11    9   23                                                       
CONECT   12   10   24                                                       
CONECT   13    1   35                                                       
CONECT   14    2   36                                                       
CONECT   15   16   18                                                       
CONECT   16    5    6   15                                                  
CONECT   17    7    8   37                                                  
CONECT   18   15   27   30                                                  
CONECT   19    9   28   33                                                  
CONECT   20   10   29   34                                                  
CONECT   21    3   25   35                                                  
CONECT   22    4   26   36                                                  
CONECT   23   11   31   38                                                  
CONECT   24   12   32   39                                                  
CONECT   25   21   33   40                                                  
CONECT   26   22   34   41                                                  
CONECT   27   18   35   42                                                  
CONECT   28   19   36   43                                                  
CONECT   29   20   44   45                                                  
CONECT   30   18                                                            
CONECT   31   23                                                            
CONECT   32   24                                                            
CONECT   33   19   25                                                       
CONECT   34   20   26                                                       
CONECT   35   13   21   27                                                  
CONECT   36   14   22   28                                                  
CONECT   37   17                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   26                                                            
CONECT   42   27                                                            
CONECT   43   28                                                            
CONECT   44   29                                                            
CONECT   45   29                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

COMPND    HMDB0252744
HETATM    1  N1  UNL     1      -4.930   3.079   1.557  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.856   3.204   0.650  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.491   3.719  -0.570  1.00  0.00           O  
HETATM    4  C2  UNL     1      -7.228   2.784   0.996  1.00  0.00           C  
HETATM    5  C3  UNL     1      -7.764   1.708   0.110  1.00  0.00           C  
HETATM    6  C4  UNL     1      -6.872   0.427   0.190  1.00  0.00           C  
HETATM    7  N2  UNL     1      -5.574   0.689  -0.206  1.00  0.00           N  
HETATM    8  C5  UNL     1      -4.406   0.310  -0.150  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.499   1.182  -0.887  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.785  -0.838   0.517  1.00  0.00           C  
HETATM   11  C7  UNL     1      -4.655  -2.005   0.838  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.488  -2.922  -0.374  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.393  -2.267  -1.227  1.00  0.00           C  
HETATM   14  N3  UNL     1      -2.720  -1.429  -0.277  1.00  0.00           N  
HETATM   15  C10 UNL     1      -1.349  -1.202  -0.104  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.971  -0.360   0.793  1.00  0.00           O  
HETATM   17  C11 UNL     1      -0.248  -1.842  -0.864  1.00  0.00           C  
HETATM   18  C12 UNL     1       0.279  -3.090  -0.129  1.00  0.00           C  
HETATM   19  C13 UNL     1      -0.803  -4.116   0.057  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.252  -5.301   0.778  1.00  0.00           C  
HETATM   21  N4  UNL     1      -0.745  -5.661   1.910  1.00  0.00           N  
HETATM   22  O4  UNL     1       0.797  -6.032   0.241  1.00  0.00           O  
HETATM   23  N5  UNL     1       0.855  -0.872  -0.905  1.00  0.00           N  
HETATM   24  C15 UNL     1       0.880   0.046  -1.797  1.00  0.00           C  
HETATM   25  O5  UNL     1      -0.177   0.080  -2.716  1.00  0.00           O  
HETATM   26  C16 UNL     1       1.905   1.076  -1.962  1.00  0.00           C  
HETATM   27  C17 UNL     1       2.507   0.913  -3.353  1.00  0.00           C  
HETATM   28  C18 UNL     1       3.574  -0.131  -3.126  1.00  0.00           C  
HETATM   29  C19 UNL     1       3.765  -0.214  -1.612  1.00  0.00           C  
HETATM   30  N6  UNL     1       3.063   0.933  -1.115  1.00  0.00           N  
HETATM   31  C20 UNL     1       3.410   1.770  -0.046  1.00  0.00           C  
HETATM   32  O6  UNL     1       2.619   2.716   0.257  1.00  0.00           O  
HETATM   33  C21 UNL     1       4.627   1.642   0.764  1.00  0.00           C  
HETATM   34  N7  UNL     1       4.504   2.444   1.988  1.00  0.00           N  
HETATM   35  C22 UNL     1       5.817   2.194  -0.002  1.00  0.00           C  
HETATM   36  C23 UNL     1       7.050   2.073   0.805  1.00  0.00           C  
HETATM   37  C24 UNL     1       7.851   0.952   0.741  1.00  0.00           C  
HETATM   38  C25 UNL     1       8.996   0.863   1.501  1.00  0.00           C  
HETATM   39  C26 UNL     1       9.380   1.874   2.344  1.00  0.00           C  
HETATM   40  O7  UNL     1      10.553   1.721   3.089  1.00  0.00           O  
HETATM   41  C27 UNL     1       8.594   3.002   2.424  1.00  0.00           C  
HETATM   42  C28 UNL     1       7.439   3.091   1.655  1.00  0.00           C  
HETATM   43  C29 UNL     1      -7.608  -0.539  -0.680  1.00  0.00           C  
HETATM   44  O8  UNL     1      -8.754  -0.882  -0.303  1.00  0.00           O  
HETATM   45  O9  UNL     1      -7.105  -1.059  -1.848  1.00  0.00           O  
HETATM   46  H1  UNL     1      -3.929   3.361   1.375  1.00  0.00           H  
HETATM   47  H2  UNL     1      -5.831   4.600  -0.951  1.00  0.00           H  
HETATM   48  H3  UNL     1      -7.869   3.698   0.826  1.00  0.00           H  
HETATM   49  H4  UNL     1      -7.320   2.557   2.059  1.00  0.00           H  
HETATM   50  H5  UNL     1      -7.856   1.987  -0.936  1.00  0.00           H  
HETATM   51  H6  UNL     1      -8.754   1.371   0.474  1.00  0.00           H  
HETATM   52  H7  UNL     1      -6.957   0.075   1.245  1.00  0.00           H  
HETATM   53  H8  UNL     1      -3.054   1.889  -0.305  1.00  0.00           H  
HETATM   54  H9  UNL     1      -3.317  -0.416   1.468  1.00  0.00           H  
HETATM   55  H10 UNL     1      -4.160  -2.512   1.738  1.00  0.00           H  
HETATM   56  H11 UNL     1      -5.698  -1.809   1.055  1.00  0.00           H  
HETATM   57  H12 UNL     1      -5.445  -2.987  -0.885  1.00  0.00           H  
HETATM   58  H13 UNL     1      -4.132  -3.893  -0.003  1.00  0.00           H  
HETATM   59  H14 UNL     1      -3.859  -1.679  -2.054  1.00  0.00           H  
HETATM   60  H15 UNL     1      -2.782  -3.026  -1.722  1.00  0.00           H  
HETATM   61  H16 UNL     1      -0.519  -2.175  -1.874  1.00  0.00           H  
HETATM   62  H17 UNL     1       0.737  -2.801   0.838  1.00  0.00           H  
HETATM   63  H18 UNL     1       1.078  -3.534  -0.751  1.00  0.00           H  
HETATM   64  H19 UNL     1      -1.124  -4.504  -0.932  1.00  0.00           H  
HETATM   65  H20 UNL     1      -1.688  -3.709   0.581  1.00  0.00           H  
HETATM   66  H21 UNL     1      -1.532  -5.103   2.300  1.00  0.00           H  
HETATM   67  H22 UNL     1       1.740  -5.797   0.557  1.00  0.00           H  
HETATM   68  H23 UNL     1      -0.182  -0.661  -3.411  1.00  0.00           H  
HETATM   69  H24 UNL     1       1.443   2.088  -1.856  1.00  0.00           H  
HETATM   70  H25 UNL     1       1.748   0.562  -4.081  1.00  0.00           H  
HETATM   71  H26 UNL     1       2.900   1.891  -3.637  1.00  0.00           H  
HETATM   72  H27 UNL     1       3.274  -1.097  -3.529  1.00  0.00           H  
HETATM   73  H28 UNL     1       4.515   0.267  -3.556  1.00  0.00           H  
HETATM   74  H29 UNL     1       4.819  -0.292  -1.368  1.00  0.00           H  
HETATM   75  H30 UNL     1       3.306  -1.177  -1.232  1.00  0.00           H  
HETATM   76  H31 UNL     1       4.835   0.612   1.028  1.00  0.00           H  
HETATM   77  H32 UNL     1       3.906   3.271   1.749  1.00  0.00           H  
HETATM   78  H33 UNL     1       3.986   1.827   2.679  1.00  0.00           H  
HETATM   79  H34 UNL     1       5.891   1.750  -0.994  1.00  0.00           H  
HETATM   80  H35 UNL     1       5.623   3.301  -0.116  1.00  0.00           H  
HETATM   81  H36 UNL     1       7.560   0.134   0.073  1.00  0.00           H  
HETATM   82  H37 UNL     1       9.596  -0.048   1.413  1.00  0.00           H  
HETATM   83  H38 UNL     1      10.863   2.444   3.718  1.00  0.00           H  
HETATM   84  H39 UNL     1       8.918   3.781   3.092  1.00  0.00           H  
HETATM   85  H40 UNL     1       6.862   4.009   1.764  1.00  0.00           H  
HETATM   86  H41 UNL     1      -7.387  -1.982  -2.157  1.00  0.00           H  
CONECT    1    2    2   46
CONECT    2    3    4
CONECT    3   47
CONECT    4    5   48   49
CONECT    5    6   50   51
CONECT    6    7   43   52
CONECT    7    8    8
CONECT    8    9   10
CONECT    9   53
CONECT   10   11   14   54
CONECT   11   12   55   56
CONECT   12   13   57   58
CONECT   13   14   59   60
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   23   61
CONECT   18   19   62   63
CONECT   19   20   64   65
CONECT   20   21   21   22
CONECT   21   66
CONECT   22   67
CONECT   23   24   24
CONECT   24   25   26
CONECT   25   68
CONECT   26   27   30   69
CONECT   27   28   70   71
CONECT   28   29   72   73
CONECT   29   30   74   75
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   35   76
CONECT   34   77   78
CONECT   35   36   79   80
CONECT   36   37   37   42
CONECT   37   38   81
CONECT   38   39   39   82
CONECT   39   40   41
CONECT   40   83
CONECT   41   42   42   84
CONECT   42   85
CONECT   43   44   44   45
CONECT   45   86
END

HMDB0252744
     RDKit          3D
Gliadins
 86 88  0  0  0  0  0  0  0  0999 V2000
   -4.9299    3.0795    1.5572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8556    3.2041    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4914    3.7188   -0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2283    2.7845    0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7636    1.7076    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8720    0.4272    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5741    0.6887   -0.2059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056    0.3095   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    1.1824   -0.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846   -0.8379    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548   -2.0053    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -2.9217   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -2.2671   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -1.4287   -0.2770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493   -1.2021   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -0.3600    0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484   -1.8416   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788   -3.0899   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030   -4.1162    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524   -5.3007    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -5.6610    1.9096 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972   -6.0320    0.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -0.8724   -0.9046 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801    0.0458   -1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    0.0798   -2.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.0759   -1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    0.9132   -3.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -0.1314   -3.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -0.2142   -1.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    0.9328   -1.1152 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    1.7695   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    2.7162    0.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267    1.6422    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043    2.4437    1.9883 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    2.1938   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0500    2.0726    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8513    0.9524    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9957    0.8630    1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3801    1.8740    2.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5531    1.7205    3.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938    3.0023    2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387    3.0912    1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6085   -0.5395   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7538   -0.8824   -0.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1047   -1.0591   -1.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288    3.3606    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8309    4.5997   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8688    3.6980    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3204    2.5573    2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8555    1.9872   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7535    1.3714    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9570    0.0748    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    1.8894   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169   -0.4163    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595   -2.5120    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983   -1.8087    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4452   -2.9867   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -3.8935   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592   -1.6793   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820   -3.0262   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -2.1747   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367   -2.8011    0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -3.5343   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -4.5036   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882   -3.7088    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315   -5.1030    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -5.7971    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816   -0.6612   -3.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    2.0878   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    0.5619   -4.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    1.8908   -3.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -1.0966   -3.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154    0.2670   -3.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8186   -0.2923   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -1.1772   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354    0.6119    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    3.2710    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    1.8266    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    1.7500   -0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226    3.3008   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5595    0.1341    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5958   -0.0482    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8627    2.4443    3.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    3.7813    3.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619    4.0088    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3875   -1.9820   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 20 22  1  0
 17 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
  6 43  1  0
 43 44  2  0
 43 45  1  0
 14 10  1  0
 30 26  1  0
 42 36  1  0
  1 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  9 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 21 66  1  0
 22 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 33 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 37 81  1  0
 38 82  1  0
 40 83  1  0
 41 84  1  0
 42 85  1  0
 45 86  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
alpha Gliadin	MeSH
alpha-Gliadin	MeSH
Tyr-pro-GLN-pro-GLN	MeSH
alpha-Gliadin (43-47)	MeSH
Gliadin	MeSH
Gliadophorin (43-47)	MeSH

Chemical Formula

C₂₉H₄₁N₇O₉

Average Molecular Weight

631.687

Monoisotopic Molecular Weight

631.296575928

IUPAC Name

2-{[(1-{2-[({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(O)=NC(CCC(O)=N)C(=O)N1CCCC1C(O)=NC(CCC(O)=N)C(O)=O

InChI Identifier

InChI=1S/C29H41N7O9/c30-18(15-16-5-7-17(37)8-6-16)27(42)35-13-1-3-21(35)25(40)33-19(9-11-23(31)38)28(43)36-14-2-4-22(36)26(41)34-20(29(44)45)10-12-24(32)39/h5-8,18-22,37H,1-4,9-15,30H2,(H2,31,38)(H2,32,39)(H,33,40)(H,34,41)(H,44,45)

InChI Key

HZWWPUTXBJEENE-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
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Proline or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Pyrrolidine-2-carboxamide
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Fatty amide
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Primary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Hydrocarbon derivative
Primary aliphatic amine
Amine
Organic oxygen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Primary amine
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Wheat (FooDB: FOOD00561)
Common wheat (FooDB: FOOD00187)

Cereals and cereal products (FooDB: FOOD00858)

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	-1.1	ALOGPS
logP	-7.7	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-0.85	ChemAxon
pKa (Strongest Basic)	13.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	277.51 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	179.81 m³·mol⁻¹	ChemAxon
Polarizability	63.83 Å³	ChemAxon
Number of Rings	3	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]+	237.508	30932474
DeepCCS	[M-H]-	235.113	30932474
DeepCCS	[M-2H]-	268.108	30932474
DeepCCS	[M+Na]+	243.421	30932474
AllCCS	[M+H]+	235.3	32859911
AllCCS	[M+H-H2O]+	234.7	32859911
AllCCS	[M+NH4]+	235.8	32859911
AllCCS	[M+Na]+	235.9	32859911
AllCCS	[M-H]-	230.5	32859911
AllCCS	[M+Na-2H]-	233.2	32859911
AllCCS	[M+HCOO]-	236.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gliadins	NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(O)=NC(CCC(O)=N)C(=O)N1CCCC1C(O)=NC(CCC(O)=N)C(O)=O	4561.7	Standard polar	33892256
Gliadins	NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(O)=NC(CCC(O)=N)C(=O)N1CCCC1C(O)=NC(CCC(O)=N)C(O)=O	4650.3	Standard non polar	33892256
Gliadins	NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(O)=NC(CCC(O)=N)C(=O)N1CCCC1C(O)=NC(CCC(O)=N)C(O)=O	5895.6	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 - Gliadins GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliadins GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliadins GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliadins GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliadins GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliadins GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliadins GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliadins GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliadins GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliadins GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliadins GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliadins GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliadins GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliadins GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliadins GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliadins GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliadins GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliadins GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliadins GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliadins GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliadins GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliadins GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliadins GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliadins GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliadins GC-MS (TMS_2_16) - 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 - Gliadins 10V, Positive-QTOF	splash10-02a2-0725259000-4395c01738e619142185	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gliadins 20V, Positive-QTOF	splash10-0002-2923110000-524beb5ee45489168c7f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gliadins 40V, Positive-QTOF	splash10-006t-7920000000-74bd38877e1beb515314	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gliadins 10V, Negative-QTOF	splash10-01q9-0111139000-7445bdb9e44538f35a54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gliadins 20V, Negative-QTOF	splash10-03dl-4885689000-de9c9789636f9834b1c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gliadins 40V, Negative-QTOF	splash10-0007-9651202000-43e32ada75cf563c1137	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gliadins 10V, Positive-QTOF	splash10-00lr-0200109000-358c754b260d7f35f241	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gliadins 20V, Positive-QTOF	splash10-05nk-2900243000-fb836ef8585528e2a28c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gliadins 40V, Positive-QTOF	splash10-00di-9810100000-f5ad48ae5236c3e9f416	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gliadins 10V, Negative-QTOF	splash10-01q9-0000109000-cba5c38cc4a563b730ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gliadins 20V, Negative-QTOF	splash10-0036-3930314000-e88d3a8eadfe9ca263d3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gliadins 40V, Negative-QTOF	splash10-0007-6932300000-294a4d25942de61c3694	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	¹H NMR Spectrum (1D, 300 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, 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	¹H NMR Spectrum (1D, 700 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	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	¹³C NMR Spectrum (1D, 900 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

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

FDB012968

KNApSAcK ID

Not Available

Chemspider ID

15922832

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Gliadin

METLIN ID

Not Available

PubChem Compound

17787981

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 Gliadins (HMDB0252744)

MOL for HMDB0252744 (Gliadins)

3D MOL for HMDB0252744 (Gliadins)

3D SDF for HMDB0252744 (Gliadins)

3D-SDF for HMDB0252744 (Gliadins)

PDB for HMDB0252744 (Gliadins)

3D PDB for HMDB0252744 (Gliadins)

SMILES for HMDB0252744 (Gliadins)

INCHI for HMDB0252744 (Gliadins)

Structure for HMDB0252744 (Gliadins)

3D Structure for HMDB0252744 (Gliadins)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra