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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-03-09 15:41:08 UTC

Update Date

2021-09-14 15:42:00 UTC

HMDB ID

HMDB0001902

Secondary Accession Numbers

HMDB01902

Metabolite Identification

Common Name

Pteroyltriglutamic acid

Description

Pteroyltriglutamic acid is a crystalline conjugate of folic acid containing three molecules of glutamic acid instead of one and having the general properties of a polypeptide. As a measure of enterocyte function, the deconjugation of Pteroylpolyglutamic acid (pteroyl-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamic acid) to folic acid and subsequent active absorption was measured in 19 patients with progressive systemic sclerosis and compared with 14 controls. The absorption step of folic acid was identical in the two groups, while deconjugation of pteroyl-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamic acid was significantly decreased in the patients with progressive systemic sclerosis. This observation suggests a primary epithelial defect of the small intestine in patients with progressive systemic sclerosis. (PMID 3583071 ). Glutamyl hydrolase cleaves the poly-g-glutamate chain folate and antifolate poly-g-glutamates. Its cellular location is lysosomal with large amts. of the enzyme constitutively secreted. The highest levels of glutamyl hydrolase mRNA in humans is found in the liver and kidney (PMID:10598552 ).

Structure

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


  Mrv1652305271900272D          

 50 52  0  0  0  0            999 V2000
   19.5156   -3.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0990   -6.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4021  -10.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3770   -4.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9445   -3.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8182   -7.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6924  -12.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0962   -5.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2412   -6.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9636   -8.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5411  -10.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0644  -11.3192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9509   -5.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3924   -8.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2603  -11.2828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6927  -12.5340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6354  -13.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0644  -13.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3499  -12.5567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5164  -12.1156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5164  -13.8228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2347   -4.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3893   -7.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9731  -10.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5219   -5.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6733   -7.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9700  -10.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8059   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6702   -6.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6828   -9.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9767  -12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2316   -3.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1022   -7.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6891  -11.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0930   -5.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9540   -5.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6797   -8.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5442  -10.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3499  -13.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0644  -12.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7788  -13.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2637  -12.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4056  -12.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7788  -12.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8313  -11.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2637  -13.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1216  -12.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4024  -11.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8345  -12.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1153  -10.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 32  2  0  0  0  0
  6 33  2  0  0  0  0
  7 34  2  0  0  0  0
  8 35  2  0  0  0  0
  9 36  2  0  0  0  0
 10 37  2  0  0  0  0
 11 38  2  0  0  0  0
 12 40  2  0  0  0  0
 13 22  1  0  0  0  0
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 14 23  1  0  0  0  0
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 15 24  1  0  0  0  0
 15 38  1  0  0  0  0
 16 31  1  0  0  0  0
 16 43  1  0  0  0  0
 17 39  1  0  0  0  0
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 18 41  1  0  0  0  0
 19 39  2  0  0  0  0
 19 40  1  0  0  0  0
 20 42  1  0  0  0  0
 20 44  2  0  0  0  0
 21 41  2  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 32  1  0  0  0  0
 23 26  1  0  0  0  0
 23 33  1  0  0  0  0
 24 27  1  0  0  0  0
 24 34  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 42  1  0  0  0  0
 38 45  1  0  0  0  0
 40 44  1  0  0  0  0
 41 44  1  0  0  0  0
 42 46  2  0  0  0  0
 43 47  2  0  0  0  0
 43 48  1  0  0  0  0
 45 49  2  0  0  0  0
 45 50  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END

HMDB0001902
     RDKit          3D
Pteroyltriglutamic acid
 83 85  0  0  0  0  0  0  0  0999 V2000
   11.2162    5.2383    1.2776 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9222    3.9650    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8780    3.3261   -0.0455 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6671    2.0764   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5688    1.5667   -1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4530    1.5058   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2092    0.2330   -0.8425 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362   -0.3941   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9087   -1.8134   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6736   -2.0877   -1.7375 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4125   -2.1008   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.7026   -1.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373   -1.7415   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -2.2026    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188   -2.3267    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -3.0206   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261   -1.6908    1.8960 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -2.0869    2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -0.9460    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855   -1.4688    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941   -0.5833    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    0.5909    1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377   -0.9620   -0.6296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319   -0.5948   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633   -0.2155   -2.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709   -1.2408   -2.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6086   -0.4913   -1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044    0.3929   -2.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2695   -0.7203   -0.7797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4355   -0.0134   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9655    1.4429   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9692    2.3263    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4579    3.7038    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1046    4.6429    1.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1382    3.9923    0.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5311   -0.2003   -1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7146   -1.2172   -1.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3988   -1.9602    3.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240   -1.4145    4.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -2.3775    4.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608   -2.6036    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310   -2.5420    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0975    0.2179    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3134    1.4991    0.6502 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4971    2.1118    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7428    3.3764    0.9241 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7939    5.9644    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8786    5.5043    2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9278   -2.5310   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7883   -2.1521   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6890   -2.2436   -2.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -1.3790   -2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5973   -1.1606    2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0077   -0.0440    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7700   -1.4238    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8917   -1.5174   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6669   -0.4040    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7450    1.8628   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0302    1.4095    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1506    1.9525    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9317    2.3614    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8918    4.9361    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3858    0.7038   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5686    2.0025   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -3.1822    3.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535   -2.9278    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1619   -2.8495    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1474   -0.2007    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0125    3.8335    1.4603 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 32 33  1  0
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 35 76  1  0
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 41 78  1  0
 44 79  1  0
 45 80  1  0
 46 81  1  0
 47 82  1  0
 50 83  1  0
M  END


  Mrv1652305271900272D          

 50 52  0  0  0  0            999 V2000
   19.5156   -3.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0990   -6.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4021  -10.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3770   -4.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9445   -3.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8182   -7.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6924  -12.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0962   -5.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2412   -6.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9636   -8.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5411  -10.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0644  -11.3192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9509   -5.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3924   -8.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2603  -11.2828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6927  -12.5340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6354  -13.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0644  -13.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3499  -12.5567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5164  -12.1156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5164  -13.8228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2347   -4.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3893   -7.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9731  -10.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5219   -5.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6733   -7.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9700  -10.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8059   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6702   -6.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6828   -9.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9767  -12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2316   -3.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1022   -7.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6891  -11.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0930   -5.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9540   -5.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6797   -8.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5442  -10.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3499  -13.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0644  -12.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7788  -13.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2637  -12.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4056  -12.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7788  -12.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8313  -11.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2637  -13.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1216  -12.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4024  -11.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8345  -12.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1153  -10.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 32  2  0  0  0  0
  6 33  2  0  0  0  0
  7 34  2  0  0  0  0
  8 35  2  0  0  0  0
  9 36  2  0  0  0  0
 10 37  2  0  0  0  0
 11 38  2  0  0  0  0
 12 40  2  0  0  0  0
 13 22  1  0  0  0  0
 13 36  1  0  0  0  0
 14 23  1  0  0  0  0
 14 37  1  0  0  0  0
 15 24  1  0  0  0  0
 15 38  1  0  0  0  0
 16 31  1  0  0  0  0
 16 43  1  0  0  0  0
 17 39  1  0  0  0  0
 18 39  1  0  0  0  0
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 19 39  2  0  0  0  0
 19 40  1  0  0  0  0
 20 42  1  0  0  0  0
 20 44  2  0  0  0  0
 21 41  2  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 32  1  0  0  0  0
 23 26  1  0  0  0  0
 23 33  1  0  0  0  0
 24 27  1  0  0  0  0
 24 34  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 42  1  0  0  0  0
 38 45  1  0  0  0  0
 40 44  1  0  0  0  0
 41 44  1  0  0  0  0
 42 46  2  0  0  0  0
 43 47  2  0  0  0  0
 43 48  1  0  0  0  0
 45 49  2  0  0  0  0
 45 50  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001902

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)=CN=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C29H33N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,12,16-18,31H,5-11H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H3,30,32,37,38,44)

> <INCHI_KEY>
WOLQREOUPKZMEX-UHFFFAOYSA-N

> <FORMULA>
C29H33N9O12

> <MOLECULAR_WEIGHT>
699.6254

> <EXACT_MASS>
699.224867565

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
67.38399612500639

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{4-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido}-4-carboxybutanamido)pentanedioic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-2.632739458357009

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.4441699685836737

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.978248041618844

> <JCHEM_PKA_STRONGEST_BASIC>
2.080712256043563

> <JCHEM_POLAR_SURFACE_AREA>
341.7899999999999

> <JCHEM_REFRACTIVITY>
167.18679999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{4-[(4-{[(2-amino-4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido}-4-carboxybutanamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001902
     RDKit          3D
Pteroyltriglutamic acid
 83 85  0  0  0  0  0  0  0  0999 V2000
   11.2162    5.2383    1.2776 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9222    3.9650    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8780    3.3261   -0.0455 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6671    2.0764   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5688    1.5667   -1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4530    1.5058   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2092    0.2330   -0.8425 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362   -0.3941   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9087   -1.8134   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6736   -2.0877   -1.7375 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4125   -2.1008   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.7026   -1.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373   -1.7415   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -2.2026    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188   -2.3267    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -3.0206   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261   -1.6908    1.8960 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -2.0869    2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -0.9460    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855   -1.4688    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941   -0.5833    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    0.5909    1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377   -0.9620   -0.6296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319   -0.5948   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633   -0.2155   -2.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709   -1.2408   -2.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6086   -0.4913   -1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044    0.3929   -2.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2695   -0.7203   -0.7797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4355   -0.0134   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9655    1.4429   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9692    2.3263    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4579    3.7038    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1046    4.6429    1.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1382    3.9923    0.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5311   -0.2003   -1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7146   -1.2172   -1.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4465    0.8207   -1.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9175    0.2043   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -0.6594    0.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2543    1.3928   -0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.9602    3.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240   -1.4145    4.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -2.3775    4.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608   -2.6036    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310   -2.5420    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0975    0.2179    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3134    1.4991    0.6502 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4971    2.1118    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7428    3.3764    0.9241 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7939    5.9644    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8786    5.5043    2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9278   -2.5310   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7883   -2.1521   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6890   -2.2436   -2.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -1.3790   -2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526   -1.3816   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.1606    2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821   -3.0182    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -0.0440    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449   -0.6962    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -1.4238    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545   -2.5374    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305    0.4396   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7837   -1.7345   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786    0.0575   -3.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544    0.7458   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1042   -2.0956   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4973   -1.5417   -3.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8917   -1.5174   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6669   -0.4040    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7450    1.8628   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0302    1.4095    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1506    1.9525    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9317    2.3614    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8918    4.9361    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3858    0.7038   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5686    2.0025   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -3.1822    3.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535   -2.9278    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1619   -2.8495    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1474   -0.2007    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0125    3.8335    1.4603 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
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 20 21  1  0
 21 22  2  0
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 24 39  1  0
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 39 41  1  0
 18 42  1  0
 42 43  2  0
 42 44  1  0
 14 45  1  0
 45 46  2  0
  8 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50  2  1  0
 49  6  1  0
 46 11  1  0
  1 51  1  0
  1 52  1  0
  9 53  1  0
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 10 55  1  0
 12 56  1  0
 13 57  1  0
 17 58  1  0
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 29 70  1  0
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 35 76  1  0
 38 77  1  0
 41 78  1  0
 44 79  1  0
 45 80  1  0
 46 81  1  0
 47 82  1  0
 50 83  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      36.429  -6.437   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      43.118 -11.801   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      41.817 -20.276   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      32.437  -8.762   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.096  -6.426   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      44.461 -14.106   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      40.492 -22.591   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      33.780 -11.067   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      37.784 -11.821   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      39.132 -15.666   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      36.477 -18.756   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      24.387 -21.129   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      39.108  -9.506   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      41.799 -15.656   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      37.819 -21.061   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      31.160 -23.397   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      21.719 -25.749   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      24.387 -25.749   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      23.053 -23.439   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      27.097 -22.616   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      27.097 -25.803   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      37.771  -8.741   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      41.793 -14.116   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      39.150 -20.286   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.441  -9.517   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.457 -13.351   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      39.144 -18.746   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.104  -8.751   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.451 -11.811   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      40.475 -17.971   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.823 -22.632   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      37.766  -7.201   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      43.124 -13.341   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      40.486 -21.051   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.774  -9.527   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      39.114 -11.046   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      40.469 -16.431   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      36.483 -20.296   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.053 -24.979   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.387 -22.669   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.720 -24.979   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      28.492 -23.407   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      32.490 -22.622   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      25.720 -23.439   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      35.152 -21.071   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      28.492 -25.011   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      33.827 -23.387   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      32.484 -21.082   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      35.158 -22.611   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      33.815 -20.307   0.000  0.00  0.00           C+0
CONECT    1   32                                                            
CONECT    2   33                                                            
CONECT    3   34                                                            
CONECT    4   35                                                            
CONECT    5   32                                                            
CONECT    6   33                                                            
CONECT    7   34                                                            
CONECT    8   35                                                            
CONECT    9   36                                                            
CONECT   10   37                                                            
CONECT   11   38                                                            
CONECT   12   40                                                            
CONECT   13   22   36                                                       
CONECT   14   23   37                                                       
CONECT   15   24   38                                                       
CONECT   16   31   43                                                       
CONECT   17   39                                                            
CONECT   18   39   41                                                       
CONECT   19   39   40                                                       
CONECT   20   42   44                                                       
CONECT   21   41   46                                                       
CONECT   22   13   25   32                                                  
CONECT   23   14   26   33                                                  
CONECT   24   15   27   34                                                  
CONECT   25   22   28                                                       
CONECT   26   23   29                                                       
CONECT   27   24   30                                                       
CONECT   28   25   35                                                       
CONECT   29   26   36                                                       
CONECT   30   27   37                                                       
CONECT   31   16   42                                                       
CONECT   32    1    5   22                                                  
CONECT   33    2    6   23                                                  
CONECT   34    3    7   24                                                  
CONECT   35    4    8   28                                                  
CONECT   36    9   13   29                                                  
CONECT   37   10   14   30                                                  
CONECT   38   11   15   45                                                  
CONECT   39   17   18   19                                                  
CONECT   40   12   19   44                                                  
CONECT   41   18   21   44                                                  
CONECT   42   20   31   46                                                  
CONECT   43   16   47   48                                                  
CONECT   44   20   40   41                                                  
CONECT   45   38   49   50                                                  
CONECT   46   21   42                                                       
CONECT   47   43   49                                                       
CONECT   48   43   50                                                       
CONECT   49   45   47                                                       
CONECT   50   45   48                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

COMPND    HMDB0001902
HETATM    1  N1  UNL     1      11.216   5.238   1.278  1.00  0.00           N  
HETATM    2  C1  UNL     1      10.922   3.965   0.700  1.00  0.00           C  
HETATM    3  N2  UNL     1      11.878   3.326  -0.045  1.00  0.00           N  
HETATM    4  C2  UNL     1      11.667   2.076  -0.597  1.00  0.00           C  
HETATM    5  O1  UNL     1      12.569   1.567  -1.278  1.00  0.00           O  
HETATM    6  C3  UNL     1      10.453   1.506  -0.352  1.00  0.00           C  
HETATM    7  N3  UNL     1      10.209   0.233  -0.842  1.00  0.00           N  
HETATM    8  C4  UNL     1       9.036  -0.394  -0.590  1.00  0.00           C  
HETATM    9  C5  UNL     1       8.909  -1.813  -1.093  1.00  0.00           C  
HETATM   10  N4  UNL     1       7.674  -2.088  -1.738  1.00  0.00           N  
HETATM   11  C6  UNL     1       6.413  -2.101  -1.155  1.00  0.00           C  
HETATM   12  C7  UNL     1       5.245  -1.703  -1.764  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.037  -1.742  -1.153  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.918  -2.203   0.179  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.619  -2.327   0.667  1.00  0.00           C  
HETATM   16  O2  UNL     1       1.815  -3.021  -0.014  1.00  0.00           O  
HETATM   17  N5  UNL     1       2.126  -1.691   1.896  1.00  0.00           N  
HETATM   18  C11 UNL     1       0.678  -2.087   2.079  1.00  0.00           C  
HETATM   19  C12 UNL     1      -0.035  -0.946   1.310  1.00  0.00           C  
HETATM   20  C13 UNL     1      -1.486  -1.469   1.238  1.00  0.00           C  
HETATM   21  C14 UNL     1      -2.394  -0.583   0.573  1.00  0.00           C  
HETATM   22  O3  UNL     1      -2.585   0.591   1.108  1.00  0.00           O  
HETATM   23  N6  UNL     1      -3.138  -0.962  -0.630  1.00  0.00           N  
HETATM   24  C15 UNL     1      -4.132  -0.595  -1.456  1.00  0.00           C  
HETATM   25  C16 UNL     1      -5.163  -0.216  -2.304  1.00  0.00           C  
HETATM   26  C17 UNL     1      -6.371  -1.241  -2.323  1.00  0.00           C  
HETATM   27  C18 UNL     1      -7.609  -0.491  -1.958  1.00  0.00           C  
HETATM   28  O4  UNL     1      -8.004   0.393  -2.803  1.00  0.00           O  
HETATM   29  N7  UNL     1      -8.270  -0.720  -0.780  1.00  0.00           N  
HETATM   30  C19 UNL     1      -9.436  -0.013  -0.228  1.00  0.00           C  
HETATM   31  C20 UNL     1      -8.966   1.443  -0.076  1.00  0.00           C  
HETATM   32  C21 UNL     1      -9.969   2.326   0.595  1.00  0.00           C  
HETATM   33  C22 UNL     1      -9.458   3.704   0.745  1.00  0.00           C  
HETATM   34  O5  UNL     1     -10.105   4.643   1.219  1.00  0.00           O  
HETATM   35  O6  UNL     1      -8.138   3.992   0.317  1.00  0.00           O  
HETATM   36  C23 UNL     1     -10.531  -0.200  -1.155  1.00  0.00           C  
HETATM   37  O7  UNL     1     -10.715  -1.217  -1.858  1.00  0.00           O  
HETATM   38  O8  UNL     1     -11.447   0.821  -1.284  1.00  0.00           O  
HETATM   39  C24 UNL     1      -4.917   0.204  -0.036  1.00  0.00           C  
HETATM   40  O9  UNL     1      -4.879  -0.659   0.864  1.00  0.00           O  
HETATM   41  O10 UNL     1      -5.254   1.393  -0.378  1.00  0.00           O  
HETATM   42  C25 UNL     1       0.399  -1.960   3.535  1.00  0.00           C  
HETATM   43  O11 UNL     1       1.324  -1.415   4.286  1.00  0.00           O  
HETATM   44  O12 UNL     1      -0.739  -2.377   4.193  1.00  0.00           O  
HETATM   45  C26 UNL     1       5.061  -2.604   0.816  1.00  0.00           C  
HETATM   46  C27 UNL     1       6.231  -2.542   0.157  1.00  0.00           C  
HETATM   47  C28 UNL     1       8.097   0.218   0.145  1.00  0.00           C  
HETATM   48  N8  UNL     1       8.313   1.499   0.650  1.00  0.00           N  
HETATM   49  C29 UNL     1       9.497   2.112   0.387  1.00  0.00           C  
HETATM   50  N9  UNL     1       9.743   3.376   0.924  1.00  0.00           N  
HETATM   51  H1  UNL     1      11.794   5.964   0.772  1.00  0.00           H  
HETATM   52  H2  UNL     1      10.879   5.504   2.190  1.00  0.00           H  
HETATM   53  H3  UNL     1       8.928  -2.531  -0.183  1.00  0.00           H  
HETATM   54  H4  UNL     1       9.788  -2.152  -1.663  1.00  0.00           H  
HETATM   55  H5  UNL     1       7.689  -2.244  -2.798  1.00  0.00           H  
HETATM   56  H6  UNL     1       5.344  -1.379  -2.797  1.00  0.00           H  
HETATM   57  H7  UNL     1       3.153  -1.382  -1.642  1.00  0.00           H  
HETATM   58  H8  UNL     1       2.597  -1.161   2.484  1.00  0.00           H  
HETATM   59  H9  UNL     1       0.482  -3.018   1.607  1.00  0.00           H  
HETATM   60  H10 UNL     1      -0.008  -0.044   1.938  1.00  0.00           H  
HETATM   61  H11 UNL     1       0.345  -0.696   0.359  1.00  0.00           H  
HETATM   62  H12 UNL     1      -1.770  -1.424   2.381  1.00  0.00           H  
HETATM   63  H13 UNL     1      -1.554  -2.537   1.042  1.00  0.00           H  
HETATM   64  H14 UNL     1      -2.731   0.440  -0.980  1.00  0.00           H  
HETATM   65  H15 UNL     1      -4.784  -1.735  -1.024  1.00  0.00           H  
HETATM   66  H16 UNL     1      -4.879   0.057  -3.379  1.00  0.00           H  
HETATM   67  H17 UNL     1      -5.754   0.746  -2.029  1.00  0.00           H  
HETATM   68  H18 UNL     1      -6.104  -2.096  -1.720  1.00  0.00           H  
HETATM   69  H19 UNL     1      -6.497  -1.542  -3.392  1.00  0.00           H  
HETATM   70  H20 UNL     1      -7.892  -1.517  -0.137  1.00  0.00           H  
HETATM   71  H21 UNL     1      -9.667  -0.404   0.749  1.00  0.00           H  
HETATM   72  H22 UNL     1      -8.745   1.863  -1.105  1.00  0.00           H  
HETATM   73  H23 UNL     1      -8.030   1.409   0.527  1.00  0.00           H  
HETATM   74  H24 UNL     1     -10.151   1.953   1.654  1.00  0.00           H  
HETATM   75  H25 UNL     1     -10.932   2.361   0.050  1.00  0.00           H  
HETATM   76  H26 UNL     1      -7.892   4.936   0.054  1.00  0.00           H  
HETATM   77  H27 UNL     1     -12.386   0.704  -1.514  1.00  0.00           H  
HETATM   78  H28 UNL     1      -4.569   2.002  -0.874  1.00  0.00           H  
HETATM   79  H29 UNL     1      -1.241  -3.182   3.815  1.00  0.00           H  
HETATM   80  H30 UNL     1       4.953  -2.928   1.865  1.00  0.00           H  
HETATM   81  H31 UNL     1       7.162  -2.850   0.669  1.00  0.00           H  
HETATM   82  H32 UNL     1       7.147  -0.201   0.351  1.00  0.00           H  
HETATM   83  H33 UNL     1       9.013   3.833   1.460  1.00  0.00           H  
CONECT    1    2   51   52
CONECT    2    3    3   50
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   49
CONECT    7    8
CONECT    8    9   47   47
CONECT    9   10   53   54
CONECT   10   11   55
CONECT   11   12   12   46
CONECT   12   13   56
CONECT   13   14   14   57
CONECT   14   15   45
CONECT   15   16   16   17
CONECT   17   18   58
CONECT   18   19   42   59
CONECT   19   20   60   61
CONECT   20   21   62   63
CONECT   21   22   22   23
CONECT   23   24   64
CONECT   24   25   39   65
CONECT   25   26   66   67
CONECT   26   27   68   69
CONECT   27   28   28   29
CONECT   29   30   70
CONECT   30   31   36   71
CONECT   31   32   72   73
CONECT   32   33   74   75
CONECT   33   34   34   35
CONECT   35   76
CONECT   36   37   37   38
CONECT   38   77
CONECT   39   40   40   41
CONECT   41   78
CONECT   42   43   43   44
CONECT   44   79
CONECT   45   46   46   80
CONECT   46   81
CONECT   47   48   82
CONECT   48   49   49
CONECT   49   50
CONECT   50   83
END

HMDB0001902
     RDKit          3D
Pteroyltriglutamic acid
 83 85  0  0  0  0  0  0  0  0999 V2000
   11.2162    5.2383    1.2776 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9222    3.9650    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8780    3.3261   -0.0455 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6671    2.0764   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5688    1.5667   -1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4530    1.5058   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2092    0.2330   -0.8425 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362   -0.3941   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9087   -1.8134   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6736   -2.0877   -1.7375 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4125   -2.1008   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.7026   -1.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373   -1.7415   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -2.2026    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188   -2.3267    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -3.0206   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261   -1.6908    1.8960 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -2.0869    2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -0.9460    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855   -1.4688    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941   -0.5833    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    0.5909    1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377   -0.9620   -0.6296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319   -0.5948   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633   -0.2155   -2.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709   -1.2408   -2.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6086   -0.4913   -1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044    0.3929   -2.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2695   -0.7203   -0.7797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4355   -0.0134   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9655    1.4429   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9692    2.3263    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4579    3.7038    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1046    4.6429    1.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1382    3.9923    0.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5311   -0.2003   -1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7146   -1.2172   -1.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4465    0.8207   -1.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9175    0.2043   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -0.6594    0.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2543    1.3928   -0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.9602    3.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240   -1.4145    4.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -2.3775    4.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608   -2.6036    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310   -2.5420    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0975    0.2179    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3134    1.4991    0.6502 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4971    2.1118    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7428    3.3764    0.9241 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7939    5.9644    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8786    5.5043    2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9278   -2.5310   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7883   -2.1521   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6890   -2.2436   -2.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -1.3790   -2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526   -1.3816   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.1606    2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821   -3.0182    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -0.0440    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449   -0.6962    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -1.4238    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545   -2.5374    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305    0.4396   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7837   -1.7345   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786    0.0575   -3.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544    0.7458   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1042   -2.0956   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4973   -1.5417   -3.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8917   -1.5174   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6669   -0.4040    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7450    1.8628   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0302    1.4095    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1506    1.9525    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9317    2.3614    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8918    4.9361    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3858    0.7038   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5686    2.0025   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -3.1822    3.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535   -2.9278    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1619   -2.8495    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1474   -0.2007    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0125    3.8335    1.4603 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  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  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 30 36  1  0
 36 37  2  0
 36 38  1  0
 24 39  1  0
 39 40  2  0
 39 41  1  0
 18 42  1  0
 42 43  2  0
 42 44  1  0
 14 45  1  0
 45 46  2  0
  8 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50  2  1  0
 49  6  1  0
 46 11  1  0
  1 51  1  0
  1 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 12 56  1  0
 13 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 35 76  1  0
 38 77  1  0
 41 78  1  0
 44 79  1  0
 45 80  1  0
 46 81  1  0
 47 82  1  0
 50 83  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Pteroyltriglutamate	Generator
N-[N-(N-Pteroyl-L-gamma-glutamyl)-L-gamma-glutamyl]-glutamic acid	HMDB
Folic acid diglutamate	HMDB
N-[4-[[(2-amino-1,4-dihydro-4-oxo-6-Pteridinyl)methyl]amino]benzoyl]-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid	HMDB
N-[N-[N-[4-[[(2-amino-1,4-dihydro-4-oxo-6-Pteridinyl)methyl]amino]benzoyl]-L-.gamma.-glutamyl]-L-.gamma.-glutamyl]- L-glutamic acid	HMDB
Pteropterin	HMDB, MeSH
Pteroyl-gamma-triglutamic acid	HMDB
Pteroyl-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamic acid	HMDB
Pteroyltri-gamma-L-glutamic acid	HMDB
Teropterin	MeSH, HMDB
Pteropterin, sodium salt	MeSH, HMDB
Pteroyl-gamma-glutamyl-gamma-glutamylglutamic acid	MeSH, HMDB
2-{[4-carboxy-4-({4-carboxy-1-hydroxy-4-[(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]butylidene}amino)-1-hydroxybutylidene]amino}pentanedioate	Generator, HMDB
Pteroyltriglutamic acid	MeSH

Chemical Formula

C₂₉H₃₃N₉O₁₂

Average Molecular Weight

699.6254

Monoisotopic Molecular Weight

699.224867565

IUPAC Name

2-(4-{4-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido}-4-carboxybutanamido)pentanedioic acid

Traditional Name

2-(4-{4-[(4-{[(2-amino-4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido}-4-carboxybutanamido)pentanedioic acid

CAS Registry Number

89-38-3

SMILES

NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)=CN=C2N1

InChI Identifier

InChI=1S/C29H33N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,12,16-18,31H,5-11H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H3,30,32,37,38,44)

InChI Key

WOLQREOUPKZMEX-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
Gamma-glutamyl alpha-amino acid
Glutamic acid or derivatives
Glutamine or derivatives
Tetracarboxylic acid or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Hippuric acid
Hippuric acid or derivatives
Pterin
Alpha-amino acid or derivatives
Pteridine
Aminobenzamide
Aminobenzoic acid or derivatives
Benzoic acid or derivatives
Benzamide
Benzoyl
Phenylalkylamine
Aniline or substituted anilines
Pyrimidone
Aralkylamine
Secondary aliphatic/aromatic amine
Aminopyrimidine
Monocyclic benzene moiety
Fatty amide
Fatty acyl
N-acyl-amine
Benzenoid
Pyrazine
Pyrimidine
Vinylogous amide
Heteroaromatic compound
Secondary carboxylic acid amide
Amino acid
Amino acid or derivatives
Carboxamide group
Secondary amine
Organoheterocyclic compound
Azacycle
Carboxylic acid
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Organopnictogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0001902)

Source

Endogenous

Endogenous (HMDB: HMDB0001902)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.1 mg/mL at 5 °C	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.086 g/L	ALOGPS
logP	-0.55	ALOGPS
logP	-2.6	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
pKa (Strongest Basic)	2.08	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	341.79 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	167.19 m³·mol⁻¹	ChemAxon
Polarizability	67.38 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
DarkChem	[M+H]+	258.287	31661259
DarkChem	[M-H]-	242.641	31661259
AllCCS	[M+H]+	237.942	32859911
AllCCS	[M-H]-	237.009	32859911
DeepCCS	[M+H]+	236.047	30932474
DeepCCS	[M-H]-	233.73	30932474
DeepCCS	[M-2H]-	266.968	30932474
DeepCCS	[M+Na]+	241.864	30932474
AllCCS	[M+H]+	237.9	32859911
AllCCS	[M+H-H2O]+	237.8	32859911
AllCCS	[M+NH4]+	238.1	32859911
AllCCS	[M+Na]+	238.1	32859911
AllCCS	[M-H]-	237.0	32859911
AllCCS	[M+Na-2H]-	240.0	32859911
AllCCS	[M+HCOO]-	243.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pteroyltriglutamic acid	NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)=CN=C2N1	6160.0	Standard polar	33892256
Pteroyltriglutamic acid	NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)=CN=C2N1	4028.8	Standard non polar	33892256
Pteroyltriglutamic acid	NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)=CN=C2N1	7076.6	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 - Pteroyltriglutamic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0221229000-c23f869dc13b1d95272a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroyltriglutamic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroyltriglutamic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroyltriglutamic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroyltriglutamic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroyltriglutamic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroyltriglutamic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroyltriglutamic acid GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroyltriglutamic acid GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroyltriglutamic acid GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroyltriglutamic acid GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroyltriglutamic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroyltriglutamic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroyltriglutamic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroyltriglutamic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroyltriglutamic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroyltriglutamic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroyltriglutamic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroyltriglutamic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroyltriglutamic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroyltriglutamic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroyltriglutamic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroyltriglutamic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroyltriglutamic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroyltriglutamic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	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 - Pteroyltriglutamic acid 10V, Positive-QTOF	splash10-001i-0330009000-e987962787f2029e2f08	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroyltriglutamic acid 20V, Positive-QTOF	splash10-0059-0960106000-21f9d9b3b6972db9bc7c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroyltriglutamic acid 40V, Positive-QTOF	splash10-004i-0941002000-891cdeb849daa1e9d839	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroyltriglutamic acid 10V, Negative-QTOF	splash10-0f8a-0000009000-bd7ecf2c2eeac6ea62e6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroyltriglutamic acid 20V, Negative-QTOF	splash10-0gws-0110019000-44f0bdd173f7125a9395	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroyltriglutamic acid 40V, Negative-QTOF	splash10-0f97-5941201000-3d500662a3c45848f410	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroyltriglutamic acid 10V, Positive-QTOF	splash10-0002-0290004200-8f2f396143788196bc73	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroyltriglutamic acid 20V, Positive-QTOF	splash10-0a5a-0771391000-85c9b3b383e3d558e48b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroyltriglutamic acid 40V, Positive-QTOF	splash10-004j-0951010000-28b5c68dcb7492d5286e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroyltriglutamic acid 10V, Negative-QTOF	splash10-052s-0010009000-f025b4c029bb870e38f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroyltriglutamic acid 20V, Negative-QTOF	splash10-0nni-0311109000-18e4bbbd67edf5591bc5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroyltriglutamic acid 40V, Negative-QTOF	splash10-0w4i-3924031000-85da69ca05ffb0871921	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB022730

KNApSAcK ID

Not Available

Chemspider ID

6702

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6381

PubChem Compound

6968

PDB ID

Not Available

ChEBI ID

554079

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

Hendel L, Hendel J, Joergensen I: Enterocyte function in progressive systemic sclerosis as estimated by the deconjugation of pteroyltriglutamate to folic acid. Gut. 1987 Apr;28(4):435-8. [PubMed:3583071 ]
Galivan J, Ryan T, Rhee M, Yao R, Chave K: Glutamyl hydrolase: properties and pharmacologic impact. Semin Oncol. 1999 Apr;26(2 Suppl 6):33-7. [PubMed:10598552 ]

Showing metabocard for Pteroyltriglutamic acid (HMDB0001902)

MOL for HMDB0001902 (Pteroyltriglutamic acid)

3D MOL for HMDB0001902 (Pteroyltriglutamic acid)

3D SDF for HMDB0001902 (Pteroyltriglutamic acid)

3D-SDF for HMDB0001902 (Pteroyltriglutamic acid)

PDB for HMDB0001902 (Pteroyltriglutamic acid)

3D PDB for HMDB0001902 (Pteroyltriglutamic acid)

SMILES for HMDB0001902 (Pteroyltriglutamic acid)

INCHI for HMDB0001902 (Pteroyltriglutamic acid)

Structure for HMDB0001902 (Pteroyltriglutamic acid)

3D Structure for HMDB0001902 (Pteroyltriglutamic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra