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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-23 11:45:37 UTC

Update Date

2021-09-14 15:41:51 UTC

HMDB ID

HMDB0006487

Secondary Accession Numbers

HMDB06487

Metabolite Identification

Common Name

Pentaglutamyl folate

Description

Pentaglutamyl folate 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. Pentaglutamyl folate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make pentaglutamyl folate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Pentaglutamyl folate.

Structure

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


  Mrv0541 02231220402D          

 68 70  0  0  1  0            999 V2000
   20.2412   -6.3329    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
   19.5156   -3.4482    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
   23.0990   -6.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9450   -3.8744    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
   16.6736   -7.5841    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
   15.2352   -5.1147    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
   13.0998   -7.1854    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
   13.8190   -8.4201    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
   13.0902   -4.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5191   -4.7049    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
   17.3770   -4.6938    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
   15.2448   -7.5896    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
   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
   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
   11.6354  -13.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2347   -4.6829    0.0000 C   0  0  1  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
   22.3893   -7.5621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6641   -5.1091    0.0000 C   0  0  1  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
   16.6672   -5.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9543   -6.3494    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
   18.0930   -5.1036    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
   21.6828   -9.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9731  -10.8675    0.0000 C   0  0  1  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
   14.5286   -7.1798    0.0000 C   0  0  1  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
   15.9576   -7.1744    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
   14.5255   -6.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9481   -4.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8093   -5.9451    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
   13.8159   -7.5951    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
   18.8313  -11.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8062   -5.1201    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
   17.4056  -12.1188    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
   15.9767  -12.1243    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
   15.2637  -13.3989    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
   13.7788  -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
   12.3499  -13.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  2  0  0  0  0
  2 40  2  0  0  0  0
  3 46  1  0  0  0  0
  4 44  2  0  0  0  0
  5 48  1  0  0  0  0
  6 50  1  0  0  0  0
  7 46  2  0  0  0  0
  8 47  2  0  0  0  0
  9 48  2  0  0  0  0
 10 50  2  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 52  2  0  0  0  0
 14 53  2  0  0  0  0
 15 54  2  0  0  0  0
 16 56  1  0  0  0  0
 17 56  2  0  0  0  0
 18 67  2  0  0  0  0
 30 19  1  1  0  0  0
 19 39  1  0  0  0  0
 34 20  1  1  0  0  0
 20 40  1  0  0  0  0
 33 21  1  1  0  0  0
 21 44  1  0  0  0  0
 45 22  1  6  0  0  0
 22 47  1  0  0  0  0
 43 23  1  1  0  0  0
 23 54  1  0  0  0  0
 24 59  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 65  2  0  0  0  0
 26 64  1  0  0  0  0
 26 66  2  0  0  0  0
 27 66  1  0  0  0  0
 27 68  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  2  0  0  0  0
 29 68  1  0  0  0  0
 30 31  1  0  0  0  0
 30 46  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 33 48  1  0  0  0  0
 34 37  1  0  0  0  0
 34 50  1  0  0  0  0
 35 40  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 38 47  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 52  1  0  0  0  0
 45 49  1  0  0  0  0
 45 53  1  0  0  0  0
 49 51  1  0  0  0  0
 51 56  1  0  0  0  0
 54 55  1  0  0  0  0
 55 57  2  0  0  0  0
 55 58  1  0  0  0  0
 57 60  1  0  0  0  0
 58 61  2  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
M  END

HMDB0006487
     RDKit          3D
Pentaglutamyl folate
115117  0  0  0  0  0  0  0  0999 V2000
   14.6360   -1.9043    0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6859   -0.8373    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6983   -0.8134    1.3785 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7940    0.1665    1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8744    0.2317    2.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9008    1.1561    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0245    2.1618    0.3241 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0933    3.1236   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0575    4.2175   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0579    3.9534    0.4084 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3288    2.7380    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4408    1.9573   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7518    0.7637   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9738    0.2729    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790   -1.0163    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154   -1.3382    1.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678   -1.8961   -0.9225 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8460   -3.2110   -1.0432 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9430   -3.2191   -2.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407   -2.2103   -2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -2.4819   -0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443   -3.4260   -0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -1.7114   -0.6987 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585   -2.0974    0.4497 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3224   -0.9491    1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782   -0.1785    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    0.9407    1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    1.3281    2.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    1.4738    0.6706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    2.5402    1.4804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5665    3.6012    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339    3.1490   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8131    2.6496    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1900    2.9241    1.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5734    1.8235   -0.7421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8563    1.2618   -0.3180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6774   -0.1981   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8005   -1.0507    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9388   -0.9613   -0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8433   -0.1852   -1.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0412   -1.7786   -0.5712 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2300   -1.9833   -1.2611 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.4511   -1.7985   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5955   -0.4111    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4886   -0.0078    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8424    1.0742    0.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1134   -0.8001    2.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3571   -1.2787   -2.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6358   -0.5935   -3.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6859   -1.4479   -3.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4761    1.9439    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5523    3.2187    0.8754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0225    1.2709    1.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782    1.9640    2.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3289    0.7657    2.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4781    2.7050    3.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130   -3.0186   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351   -3.2720   -1.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269   -3.5377    0.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040   -4.2595   -1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990   -3.9489   -1.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5595   -5.5948   -1.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8780    1.0782    1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5377    2.2767    1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1025    3.0800   -1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0002    2.0815   -1.5033 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9103    1.1193   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7914    0.1055   -0.4947 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5213   -1.7076    1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4921   -2.8195    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5727    4.2629   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5453    5.1595   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8678    4.6096    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0451    2.3060   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8688    0.1738   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1095   -1.6020   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915   -3.4705   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115   -4.2395   -2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986   -3.0163   -3.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333   -2.2866   -3.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317   -1.1826   -2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -0.9134   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -2.7037    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142   -1.2913    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -0.1641    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -0.7944   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    0.3281   -0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969    1.1355   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964    2.9781    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    4.0488    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931    4.4306    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1112    2.4168   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2549    1.5734   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5383    1.5249   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3279   -0.5978   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0835   -6.1732   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4622    2.9059    2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1584    3.8762   -2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5738    0.0453   -1.1846 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
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  7  8  1  0
  8  9  1  0
  9 10  1  0
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 17 18  1  0
 18 19  1  0
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  8 65  2  0
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 67 68  1  0
 68  2  1  0
 67  6  1  0
 64 11  1  0
  1 69  1  0
  1 70  1  0
  9 71  1  0
  9 72  1  0
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 18 77  1  1
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 20 80  1  0
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 24 83  1  1
 25 84  1  0
 25 85  1  0
 26 86  1  0
 26 87  1  0
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 30 89  1  1
 31 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 35 94  1  0
 36 95  1  6
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 41100  1  0
 42101  1  6
 43102  1  0
 43103  1  0
 44104  1  0
 44105  1  0
 47106  1  0
 50107  1  0
 53108  1  0
 56109  1  0
 59110  1  0
 62111  1  0
 63112  1  0
 64113  1  0
 65114  1  0
 68115  1  0
M  END


  Mrv0541 02231220402D          

 68 70  0  0  1  0            999 V2000
   20.2412   -6.3329    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
   19.5156   -3.4482    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
   23.0990   -6.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9450   -3.8744    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
   16.6736   -7.5841    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
   15.2352   -5.1147    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
   13.0998   -7.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5411  -10.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9731  -10.8675    0.0000 C   0  0  1  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
   14.5286   -7.1798    0.0000 C   0  0  1  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
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   14.5255   -6.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9481   -4.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8093   -5.9451    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
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   18.8313  -11.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8062   -5.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4056  -12.1188    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
   15.9767  -12.1243    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
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   12.3499  -13.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  2  0  0  0  0
  2 40  2  0  0  0  0
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  4 44  2  0  0  0  0
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  9 48  2  0  0  0  0
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 17 56  2  0  0  0  0
 18 67  2  0  0  0  0
 30 19  1  1  0  0  0
 19 39  1  0  0  0  0
 34 20  1  1  0  0  0
 20 40  1  0  0  0  0
 33 21  1  1  0  0  0
 21 44  1  0  0  0  0
 45 22  1  6  0  0  0
 22 47  1  0  0  0  0
 43 23  1  1  0  0  0
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 30 31  1  0  0  0  0
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 45 49  1  0  0  0  0
 45 53  1  0  0  0  0
 49 51  1  0  0  0  0
 51 56  1  0  0  0  0
 54 55  1  0  0  0  0
 55 57  2  0  0  0  0
 55 58  1  0  0  0  0
 57 60  1  0  0  0  0
 58 61  2  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006487

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)=CN=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C39H47N11O18/c40-39-49-31-30(33(58)50-39)43-19(16-42-31)15-41-18-3-1-17(2-4-18)32(57)48-24(38(67)68)8-13-28(54)46-22(36(63)64)6-11-26(52)44-20(34(59)60)5-10-25(51)45-21(35(61)62)7-12-27(53)47-23(37(65)66)9-14-29(55)56/h1-4,16,20-24,41H,5-15H2,(H,44,52)(H,45,51)(H,46,54)(H,47,53)(H,48,57)(H,55,56)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H3,40,42,49,50,58)/t20-,21-,22-,23-,24-/m0/s1

> <INCHI_KEY>
IVSPPVMFGMVDLI-LSBAASHUSA-N

> <FORMULA>
C39H47N11O18

> <MOLECULAR_WEIGHT>
957.8534

> <EXACT_MASS>
957.310053755

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
91.54435293577372

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-3.9524070319999987

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
3.13507641176984

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.721961308372176

> <JCHEM_PKA_STRONGEST_BASIC>
-7.664876265580788

> <JCHEM_POLAR_SURFACE_AREA>
474.58999999999975

> <JCHEM_REFRACTIVITY>
223.3624

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006487
     RDKit          3D
Pentaglutamyl folate
115117  0  0  0  0  0  0  0  0999 V2000
   14.6360   -1.9043    0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6859   -0.8373    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6983   -0.8134    1.3785 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7940    0.1665    1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8744    0.2317    2.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9008    1.1561    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0245    2.1618    0.3241 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0933    3.1236   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0575    4.2175   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0579    3.9534    0.4084 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3288    2.7380    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4408    1.9573   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7518    0.7637   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9738    0.2729    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790   -1.0163    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154   -1.3382    1.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678   -1.8961   -0.9225 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8460   -3.2110   -1.0432 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9430   -3.2191   -2.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407   -2.2103   -2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      37.784 -11.821   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      33.780 -11.067   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      36.429  -6.437   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      39.132 -15.666   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      43.118 -11.801   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      29.764  -7.232   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      39.096  -6.426   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      31.124 -14.157   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      44.461 -14.106   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      28.439  -9.547   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      41.817 -20.276   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      24.453 -13.413   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      40.492 -22.591   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      25.795 -15.718   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      36.477 -18.756   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      24.435  -8.793   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      27.102  -8.782   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      24.387 -21.129   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      39.108  -9.506   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      32.437  -8.762   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      41.799 -15.656   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      28.457 -14.167   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      37.819 -21.061   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      31.160 -23.397   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      27.097 -22.616   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      27.097 -25.803   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      24.387 -25.749   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      23.053 -23.439   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      21.719 -25.749   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      37.771  -8.741   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.441  -9.517   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      40.457 -13.351   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      41.793 -14.116   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.106  -9.537   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.104  -8.751   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      40.451 -11.811   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.112 -11.077   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      29.781 -11.852   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      39.114 -11.046   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.774  -9.527   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      39.144 -18.746   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      40.475 -17.971   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      39.150 -20.286   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      40.469 -16.431   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.120 -13.402   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      37.766  -7.201   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      29.788 -13.392   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      43.124 -13.341   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      27.114 -11.862   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      29.770  -8.772   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.777 -11.098   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      40.486 -21.051   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      25.790 -14.178   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      36.483 -20.296   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      35.152 -21.071   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      25.772  -9.558   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      35.158 -22.611   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      33.815 -20.307   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      32.490 -22.622   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      33.827 -23.387   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      32.484 -21.082   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      29.823 -22.632   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      28.492 -23.407   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      28.492 -25.011   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      25.720 -23.439   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      25.720 -24.979   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      24.387 -22.669   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      23.053 -24.979   0.000  0.00  0.00           C+0
CONECT    1   39                                                            
CONECT    2   40                                                            
CONECT    3   46                                                            
CONECT    4   44                                                            
CONECT    5   48                                                            
CONECT    6   50                                                            
CONECT    7   46                                                            
CONECT    8   47                                                            
CONECT    9   48                                                            
CONECT   10   50                                                            
CONECT   11   52                                                            
CONECT   12   53                                                            
CONECT   13   52                                                            
CONECT   14   53                                                            
CONECT   15   54                                                            
CONECT   16   56                                                            
CONECT   17   56                                                            
CONECT   18   67                                                            
CONECT   19   30   39                                                       
CONECT   20   34   40                                                       
CONECT   21   33   44                                                       
CONECT   22   45   47                                                       
CONECT   23   43   54                                                       
CONECT   24   59   62                                                       
CONECT   25   63   65                                                       
CONECT   26   64   66                                                       
CONECT   27   66   68                                                       
CONECT   28   67   68                                                       
CONECT   29   68                                                            
CONECT   30   19   31   46                                                  
CONECT   31   30   35                                                       
CONECT   32   33   36                                                       
CONECT   33   21   32   48                                                  
CONECT   34   20   37   50                                                  
CONECT   35   31   40                                                       
CONECT   36   32   39                                                       
CONECT   37   34   38                                                       
CONECT   38   37   47                                                       
CONECT   39    1   19   36                                                  
CONECT   40    2   20   35                                                  
CONECT   41   42   43                                                       
CONECT   42   41   44                                                       
CONECT   43   23   41   52                                                  
CONECT   44    4   21   42                                                  
CONECT   45   22   49   53                                                  
CONECT   46    3    7   30                                                  
CONECT   47    8   22   38                                                  
CONECT   48    5    9   33                                                  
CONECT   49   45   51                                                       
CONECT   50    6   10   34                                                  
CONECT   51   49   56                                                       
CONECT   52   11   13   43                                                  
CONECT   53   12   14   45                                                  
CONECT   54   15   23   55                                                  
CONECT   55   54   57   58                                                  
CONECT   56   16   17   51                                                  
CONECT   57   55   60                                                       
CONECT   58   55   61                                                       
CONECT   59   24   60   61                                                  
CONECT   60   57   59                                                       
CONECT   61   58   59                                                       
CONECT   62   24   63                                                       
CONECT   63   25   62   64                                                  
CONECT   64   26   63                                                       
CONECT   65   25   66   67                                                  
CONECT   66   26   27   65                                                  
CONECT   67   18   28   65                                                  
CONECT   68   27   28   29                                                  
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END

COMPND    HMDB0006487
HETATM    1  N1  UNL     1      14.636  -1.904   0.505  1.00  0.00           N  
HETATM    2  C1  UNL     1      13.686  -0.837   0.451  1.00  0.00           C  
HETATM    3  N2  UNL     1      12.698  -0.813   1.379  1.00  0.00           N  
HETATM    4  C2  UNL     1      11.794   0.166   1.372  1.00  0.00           C  
HETATM    5  O1  UNL     1      10.874   0.232   2.201  1.00  0.00           O  
HETATM    6  C3  UNL     1      11.901   1.156   0.383  1.00  0.00           C  
HETATM    7  N3  UNL     1      11.024   2.162   0.324  1.00  0.00           N  
HETATM    8  C4  UNL     1      11.093   3.124  -0.607  1.00  0.00           C  
HETATM    9  C5  UNL     1      10.057   4.217  -0.635  1.00  0.00           C  
HETATM   10  N4  UNL     1       9.058   3.953   0.408  1.00  0.00           N  
HETATM   11  C6  UNL     1       8.329   2.738   0.341  1.00  0.00           C  
HETATM   12  C7  UNL     1       8.441   1.957  -0.806  1.00  0.00           C  
HETATM   13  C8  UNL     1       7.752   0.764  -0.817  1.00  0.00           C  
HETATM   14  C9  UNL     1       6.974   0.273   0.181  1.00  0.00           C  
HETATM   15  C10 UNL     1       6.279  -1.016   0.162  1.00  0.00           C  
HETATM   16  O2  UNL     1       5.515  -1.338   1.117  1.00  0.00           O  
HETATM   17  N5  UNL     1       6.468  -1.896  -0.923  1.00  0.00           N  
HETATM   18  C11 UNL     1       5.846  -3.211  -1.043  1.00  0.00           C  
HETATM   19  C12 UNL     1       4.943  -3.219  -2.236  1.00  0.00           C  
HETATM   20  C13 UNL     1       3.841  -2.210  -2.106  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.940  -2.482  -0.981  1.00  0.00           C  
HETATM   22  O3  UNL     1       3.144  -3.426  -0.165  1.00  0.00           O  
HETATM   23  N6  UNL     1       1.743  -1.711  -0.699  1.00  0.00           N  
HETATM   24  C15 UNL     1       0.958  -2.097   0.450  1.00  0.00           C  
HETATM   25  C16 UNL     1       0.322  -0.949   1.107  1.00  0.00           C  
HETATM   26  C17 UNL     1      -0.678  -0.179   0.254  1.00  0.00           C  
HETATM   27  C18 UNL     1      -1.254   0.941   1.102  1.00  0.00           C  
HETATM   28  O4  UNL     1      -0.644   1.328   2.108  1.00  0.00           O  
HETATM   29  N7  UNL     1      -2.499   1.474   0.671  1.00  0.00           N  
HETATM   30  C19 UNL     1      -3.075   2.540   1.480  1.00  0.00           C  
HETATM   31  C20 UNL     1      -3.567   3.601   0.574  1.00  0.00           C  
HETATM   32  C21 UNL     1      -4.534   3.149  -0.442  1.00  0.00           C  
HETATM   33  C22 UNL     1      -5.813   2.650   0.125  1.00  0.00           C  
HETATM   34  O5  UNL     1      -6.190   2.924   1.255  1.00  0.00           O  
HETATM   35  N8  UNL     1      -6.573   1.824  -0.742  1.00  0.00           N  
HETATM   36  C23 UNL     1      -7.856   1.262  -0.318  1.00  0.00           C  
HETATM   37  C24 UNL     1      -7.677  -0.198  -0.222  1.00  0.00           C  
HETATM   38  C25 UNL     1      -8.800  -1.051   0.178  1.00  0.00           C  
HETATM   39  C26 UNL     1      -9.939  -0.961  -0.816  1.00  0.00           C  
HETATM   40  O6  UNL     1      -9.843  -0.185  -1.795  1.00  0.00           O  
HETATM   41  N9  UNL     1     -11.041  -1.779  -0.571  1.00  0.00           N  
HETATM   42  C27 UNL     1     -12.230  -1.983  -1.261  1.00  0.00           C  
HETATM   43  C28 UNL     1     -13.451  -1.799  -0.426  1.00  0.00           C  
HETATM   44  C29 UNL     1     -13.595  -0.411   0.083  1.00  0.00           C  
HETATM   45  C30 UNL     1     -12.489  -0.008   0.966  1.00  0.00           C  
HETATM   46  O7  UNL     1     -11.842   1.074   0.781  1.00  0.00           O  
HETATM   47  O8  UNL     1     -12.113  -0.800   2.035  1.00  0.00           O  
HETATM   48  C31 UNL     1     -12.357  -1.279  -2.555  1.00  0.00           C  
HETATM   49  O9  UNL     1     -11.636  -0.594  -3.238  1.00  0.00           O  
HETATM   50  O10 UNL     1     -13.686  -1.448  -3.154  1.00  0.00           O  
HETATM   51  C32 UNL     1      -8.476   1.944   0.810  1.00  0.00           C  
HETATM   52  O11 UNL     1      -8.552   3.219   0.875  1.00  0.00           O  
HETATM   53  O12 UNL     1      -9.023   1.271   1.878  1.00  0.00           O  
HETATM   54  C33 UNL     1      -3.978   1.964   2.476  1.00  0.00           C  
HETATM   55  O13 UNL     1      -4.329   0.766   2.391  1.00  0.00           O  
HETATM   56  O14 UNL     1      -4.478   2.705   3.562  1.00  0.00           O  
HETATM   57  C34 UNL     1      -0.113  -3.019  -0.109  1.00  0.00           C  
HETATM   58  O15 UNL     1      -0.135  -3.272  -1.313  1.00  0.00           O  
HETATM   59  O16 UNL     1      -1.027  -3.538   0.763  1.00  0.00           O  
HETATM   60  C35 UNL     1       6.904  -4.260  -1.161  1.00  0.00           C  
HETATM   61  O17 UNL     1       8.099  -3.949  -1.110  1.00  0.00           O  
HETATM   62  O18 UNL     1       6.559  -5.595  -1.331  1.00  0.00           O  
HETATM   63  C36 UNL     1       6.878   1.078   1.323  1.00  0.00           C  
HETATM   64  C37 UNL     1       7.538   2.277   1.398  1.00  0.00           C  
HETATM   65  C38 UNL     1      12.102   3.080  -1.536  1.00  0.00           C  
HETATM   66  N10 UNL     1      13.000   2.082  -1.503  1.00  0.00           N  
HETATM   67  C39 UNL     1      12.910   1.119  -0.555  1.00  0.00           C  
HETATM   68  N11 UNL     1      13.791   0.106  -0.495  1.00  0.00           N  
HETATM   69  H1  UNL     1      15.521  -1.708   1.012  1.00  0.00           H  
HETATM   70  H2  UNL     1      14.492  -2.820   0.089  1.00  0.00           H  
HETATM   71  H3  UNL     1       9.573   4.263  -1.608  1.00  0.00           H  
HETATM   72  H4  UNL     1      10.545   5.159  -0.382  1.00  0.00           H  
HETATM   73  H5  UNL     1       8.868   4.610   1.178  1.00  0.00           H  
HETATM   74  H6  UNL     1       9.045   2.306  -1.629  1.00  0.00           H  
HETATM   75  H7  UNL     1       7.869   0.174  -1.744  1.00  0.00           H  
HETATM   76  H8  UNL     1       7.110  -1.602  -1.703  1.00  0.00           H  
HETATM   77  H9  UNL     1       5.291  -3.470  -0.130  1.00  0.00           H  
HETATM   78  H10 UNL     1       4.511  -4.240  -2.421  1.00  0.00           H  
HETATM   79  H11 UNL     1       5.599  -3.016  -3.128  1.00  0.00           H  
HETATM   80  H12 UNL     1       3.233  -2.287  -3.060  1.00  0.00           H  
HETATM   81  H13 UNL     1       4.232  -1.183  -2.125  1.00  0.00           H  
HETATM   82  H14 UNL     1       1.430  -0.913  -1.279  1.00  0.00           H  
HETATM   83  H15 UNL     1       1.583  -2.704   1.160  1.00  0.00           H  
HETATM   84  H16 UNL     1      -0.214  -1.291   2.047  1.00  0.00           H  
HETATM   85  H17 UNL     1       1.040  -0.164   1.458  1.00  0.00           H  
HETATM   86  H18 UNL     1      -1.445  -0.794  -0.207  1.00  0.00           H  
HETATM   87  H19 UNL     1      -0.095   0.328  -0.529  1.00  0.00           H  
HETATM   88  H20 UNL     1      -2.997   1.135  -0.158  1.00  0.00           H  
HETATM   89  H21 UNL     1      -2.196   2.978   2.083  1.00  0.00           H  
HETATM   90  H22 UNL     1      -2.683   4.049   0.058  1.00  0.00           H  
HETATM   91  H23 UNL     1      -4.093   4.431   1.159  1.00  0.00           H  
HETATM   92  H24 UNL     1      -4.775   4.045  -1.097  1.00  0.00           H  
HETATM   93  H25 UNL     1      -4.111   2.417  -1.177  1.00  0.00           H  
HETATM   94  H26 UNL     1      -6.255   1.573  -1.719  1.00  0.00           H  
HETATM   95  H27 UNL     1      -8.538   1.525  -1.206  1.00  0.00           H  
HETATM   96  H28 UNL     1      -7.328  -0.598  -1.248  1.00  0.00           H  
HETATM   97  H29 UNL     1      -6.773  -0.471   0.418  1.00  0.00           H  
HETATM   98  H30 UNL     1      -8.443  -2.133   0.097  1.00  0.00           H  
HETATM   99  H31 UNL     1      -9.140  -0.899   1.215  1.00  0.00           H  
HETATM  100  H32 UNL     1     -10.931  -2.400   0.334  1.00  0.00           H  
HETATM  101  H33 UNL     1     -12.192  -3.115  -1.589  1.00  0.00           H  
HETATM  102  H34 UNL     1     -14.348  -2.142  -0.994  1.00  0.00           H  
HETATM  103  H35 UNL     1     -13.321  -2.478   0.467  1.00  0.00           H  
HETATM  104  H36 UNL     1     -14.590  -0.245   0.574  1.00  0.00           H  
HETATM  105  H37 UNL     1     -13.581   0.278  -0.830  1.00  0.00           H  
HETATM  106  H38 UNL     1     -12.507  -0.701   2.954  1.00  0.00           H  
HETATM  107  H39 UNL     1     -14.421  -0.849  -2.744  1.00  0.00           H  
HETATM  108  H40 UNL     1      -8.775   1.376   2.828  1.00  0.00           H  
HETATM  109  H41 UNL     1      -5.400   2.472   3.931  1.00  0.00           H  
HETATM  110  H42 UNL     1      -1.925  -3.954   0.522  1.00  0.00           H  
HETATM  111  H43 UNL     1       6.083  -6.173  -0.692  1.00  0.00           H  
HETATM  112  H44 UNL     1       6.254   0.701   2.149  1.00  0.00           H  
HETATM  113  H45 UNL     1       7.462   2.906   2.292  1.00  0.00           H  
HETATM  114  H46 UNL     1      12.158   3.876  -2.297  1.00  0.00           H  
HETATM  115  H47 UNL     1      14.574   0.045  -1.185  1.00  0.00           H  
CONECT    1    2   69   70
CONECT    2    3    3   68
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   67
CONECT    7    8
CONECT    8    9   65   65
CONECT    9   10   71   72
CONECT   10   11   73
CONECT   11   12   12   64
CONECT   12   13   74
CONECT   13   14   14   75
CONECT   14   15   63
CONECT   15   16   16   17
CONECT   17   18   76
CONECT   18   19   60   77
CONECT   19   20   78   79
CONECT   20   21   80   81
CONECT   21   22   22   23
CONECT   23   24   82
CONECT   24   25   57   83
CONECT   25   26   84   85
CONECT   26   27   86   87
CONECT   27   28   28   29
CONECT   29   30   88
CONECT   30   31   54   89
CONECT   31   32   90   91
CONECT   32   33   92   93
CONECT   33   34   34   35
CONECT   35   36   94
CONECT   36   37   51   95
CONECT   37   38   96   97
CONECT   38   39   98   99
CONECT   39   40   40   41
CONECT   41   42  100
CONECT   42   43   48  101
CONECT   43   44  102  103
CONECT   44   45  104  105
CONECT   45   46   46   47
CONECT   47  106
CONECT   48   49   49   50
CONECT   50  107
CONECT   51   52   52   53
CONECT   53  108
CONECT   54   55   55   56
CONECT   56  109
CONECT   57   58   58   59
CONECT   59  110
CONECT   60   61   61   62
CONECT   62  111
CONECT   63   64   64  112
CONECT   64  113
CONECT   65   66  114
CONECT   66   67   67
CONECT   67   68
CONECT   68  115
END

HMDB0006487
     RDKit          3D
Pentaglutamyl folate
115117  0  0  0  0  0  0  0  0999 V2000
   14.6360   -1.9043    0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6859   -0.8373    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6983   -0.8134    1.3785 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7940    0.1665    1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8744    0.2317    2.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9008    1.1561    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0245    2.1618    0.3241 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0933    3.1236   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0575    4.2175   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0579    3.9534    0.4084 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3288    2.7380    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4408    1.9573   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7518    0.7637   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9738    0.2729    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790   -1.0163    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154   -1.3382    1.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678   -1.8961   -0.9225 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8460   -3.2110   -1.0432 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9430   -3.2191   -2.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407   -2.2103   -2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -2.4819   -0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443   -3.4260   -0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -1.7114   -0.6987 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585   -2.0974    0.4497 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3224   -0.9491    1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782   -0.1785    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    0.9407    1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    1.3281    2.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    1.4738    0.6706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    2.5402    1.4804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5665    3.6012    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339    3.1490   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8131    2.6496    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1900    2.9241    1.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5734    1.8235   -0.7421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8563    1.2618   -0.3180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6774   -0.1981   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8005   -1.0507    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9388   -0.9613   -0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8433   -0.1852   -1.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0412   -1.7786   -0.5712 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2300   -1.9833   -1.2611 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.4511   -1.7985   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5955   -0.4111    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4886   -0.0078    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8424    1.0742    0.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1134   -0.8001    2.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3571   -1.2787   -2.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6358   -0.5935   -3.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6859   -1.4479   -3.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4761    1.9439    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5523    3.2187    0.8754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0225    1.2709    1.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782    1.9640    2.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3289    0.7657    2.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4781    2.7050    3.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130   -3.0186   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351   -3.2720   -1.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269   -3.5377    0.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040   -4.2595   -1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990   -3.9489   -1.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5595   -5.5948   -1.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8780    1.0782    1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5377    2.2767    1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1025    3.0800   -1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0002    2.0815   -1.5033 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9103    1.1193   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7914    0.1055   -0.4947 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5213   -1.7076    1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4921   -2.8195    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5727    4.2629   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5453    5.1595   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8678    4.6096    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0451    2.3060   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8688    0.1738   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1095   -1.6020   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915   -3.4705   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115   -4.2395   -2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986   -3.0163   -3.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333   -2.2866   -3.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317   -1.1826   -2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -0.9134   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -2.7037    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142   -1.2913    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -0.1641    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -0.7944   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    0.3281   -0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969    1.1355   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964    2.9781    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    4.0488    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931    4.4306    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745    4.0454   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112    2.4168   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2549    1.5734   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5383    1.5249   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3279   -0.5978   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7734   -0.4711    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4430   -2.1334    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1397   -0.8987    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9306   -2.3998    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1922   -3.1148   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3483   -2.1420   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3208   -2.4782    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5898   -0.2446    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5815    0.2776   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5067   -0.7013    2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4213   -0.8493   -2.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7754    1.3763    2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3999    2.4724    3.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -3.9538    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835   -6.1732   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2535    0.7010    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.9059    2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1584    3.8762   -2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5738    0.0453   -1.1846 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
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  7  8  1  0
  8  9  1  0
  9 10  1  0
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 12 13  1  0
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 68115  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Pentaglutamyl folic acid	Generator
Pte-penta-glu	HMDB
Pteroylpentaglutamate	HMDB
Pteroylpentaglutamic acid	HMDB
(2S)-2-{[(4S)-4-carboxy-4-{[(4S)-4-carboxy-4-{[(4S)-4-carboxy-4-{[(4S)-4-carboxy-1-hydroxy-4-[(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]butylidene]amino}-1-hydroxybutylidene]amino}-1-hydroxybutylidene]amino}-1-hydroxybutylidene]amino}pentanedioate	Generator, HMDB

Chemical Formula

C₃₉H₄₇N₁₁O₁₈

Average Molecular Weight

957.8534

Monoisotopic Molecular Weight

957.310053755

IUPAC Name

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

Traditional Name

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

CAS Registry Number

33611-85-7

SMILES

NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)=CN=C2N1

InChI Identifier

InChI=1S/C39H47N11O18/c40-39-49-31-30(33(58)50-39)43-19(16-42-31)15-41-18-3-1-17(2-4-18)32(57)48-24(38(67)68)8-13-28(54)46-22(36(63)64)6-11-26(52)44-20(34(59)60)5-10-25(51)45-21(35(61)62)7-12-27(53)47-23(37(65)66)9-14-29(55)56/h1-4,16,20-24,41H,5-15H2,(H,44,52)(H,45,51)(H,46,54)(H,47,53)(H,48,57)(H,55,56)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H3,40,42,49,50,58)/t20-,21-,22-,23-,24-/m0/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Mitochondria

Mitochondria (HMDB: HMDB0006487)

Source

Endogenous

Endogenous (HMDB: HMDB0006487)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	-0.85	ALOGPS
logP	-4	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	2.72	ChemAxon
pKa (Strongest Basic)	-7.7	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	474.59 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	223.36 m³·mol⁻¹	ChemAxon
Polarizability	91.54 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]+	291.54	30932474
DeepCCS	[M-H]-	289.816	30932474
DeepCCS	[M-2H]-	323.851	30932474
DeepCCS	[M+Na]+	297.869	30932474
AllCCS	[M+H]+	274.2	32859911
AllCCS	[M+H-H2O]+	275.1	32859911
AllCCS	[M+NH4]+	273.4	32859911
AllCCS	[M+Na]+	273.1	32859911
AllCCS	[M-H]-	275.8	32859911
AllCCS	[M+Na-2H]-	280.1	32859911
AllCCS	[M+HCOO]-	284.9	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentaglutamyl folate 10V, Positive-QTOF	splash10-0006-0431110039-e82a50f173284b80a45f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentaglutamyl folate 20V, Positive-QTOF	splash10-02di-0963210033-01459563f40d3517348e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentaglutamyl folate 40V, Positive-QTOF	splash10-0fb9-0941100011-ccbdbe9ecaa74488d688	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentaglutamyl folate 10V, Negative-QTOF	splash10-01pc-0000000039-1226142101fca20be81a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentaglutamyl folate 20V, Negative-QTOF	splash10-01p6-0221110189-729e1c148185d2c43673	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentaglutamyl folate 40V, Negative-QTOF	splash10-01r7-3921111133-9f8b512532cf0d55c3bd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentaglutamyl folate 10V, Negative-QTOF	splash10-00kf-0000100095-1e0c913231216a48125f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentaglutamyl folate 20V, Negative-QTOF	splash10-0v03-0920121156-7a714a82fcd8fed3095d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentaglutamyl folate 40V, Negative-QTOF	splash10-0udi-1921010100-9b60f3d631c5366cedd9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentaglutamyl folate 10V, Positive-QTOF	splash10-0005-0190220007-5a44a0d972612308502d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentaglutamyl folate 20V, Positive-QTOF	splash10-015c-0763121924-d0d3b73ee8f9f735f441	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentaglutamyl folate 40V, Positive-QTOF	splash10-004j-0952000100-2f3e2230c16288b1ec0a	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Mitochondria
Lysosome

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

FDB023937

KNApSAcK ID

Not Available

Chemspider ID

66096

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

2304239

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73374

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

Bagley PJ, Selhub J: Analysis of folate form distribution by affinity followed by reversed- phase chromatography with electrical detection. Clin Chem. 2000 Mar;46(3):404-11. [PubMed:10702529 ]
Lucock MD, Daskalakis I, Schorah CJ, Lumb CH, Oliver M, Devitt H, Wild J, Dowell AC, Levene MI: Folate-homocysteine interrelations: potential new markers of folate status. Mol Genet Metab. 1999 May;67(1):23-35. [PubMed:10329020 ]

Showing metabocard for Pentaglutamyl folate (HMDB0006487)

MOL for HMDB0006487 (Pentaglutamyl folate)

3D MOL for HMDB0006487 (Pentaglutamyl folate)

3D SDF for HMDB0006487 (Pentaglutamyl folate)

3D-SDF for HMDB0006487 (Pentaglutamyl folate)

PDB for HMDB0006487 (Pentaglutamyl folate)

3D PDB for HMDB0006487 (Pentaglutamyl folate)

SMILES for HMDB0006487 (Pentaglutamyl folate)

INCHI for HMDB0006487 (Pentaglutamyl folate)

Structure for HMDB0006487 (Pentaglutamyl folate)

3D Structure for HMDB0006487 (Pentaglutamyl folate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra