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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:38 UTC

Update Date

2021-09-14 15:44:56 UTC

HMDB ID

HMDB0002148

Secondary Accession Numbers

HMDB02148

Metabolite Identification

Common Name

5-Methyltetrahydropteroylpentaglutamate

Description

5-Methyltetrahydropteroylpentaglutamate belongs to the class of organic compounds known as tetrahydrofolic acids and derivatives. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit (or a derivative thereof) . 5-Methyltetrahydropteroylpentaglutamate 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 5-methyltetrahydropteroylpentaglutamate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Methyltetrahydropteroylpentaglutamate.

Structure

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


  Mrv0541 02231219232D          

 69 71  0  0  1  0            999 V2000
   20.5909  -11.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8227   -8.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2426  -18.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2434  -16.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9946   -9.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1194  -12.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9123  -12.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3392   -9.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1445  -17.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8144  -16.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5656   -9.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1846  -11.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2912  -12.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7300  -14.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7143  -14.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1463  -11.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1909  -12.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2437  -13.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4397  -13.6681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8721  -14.9193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3755   -9.0131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2983  -16.8156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2371  -14.6699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0009  -10.7668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8147  -16.1795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6957  -14.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6957  -16.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2437  -16.1795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5292  -14.9420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1526  -13.2528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7455   -9.5459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4853  -16.6754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5242  -15.0852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2848  -10.3570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8655  -12.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8918  -10.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2001  -15.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8081  -14.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5719  -10.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1560  -14.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6682  -10.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5815  -13.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7281  -15.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3928  -13.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5752  -11.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6861  -13.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4431  -14.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4431  -15.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7373  -12.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9691   -9.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9574  -17.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5273  -15.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2817   -9.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8146  -11.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2944  -12.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4428  -14.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5678  -13.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8623  -12.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7236  -13.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5292  -15.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9581  -15.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2437  -14.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5850  -14.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9581  -14.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0107  -13.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3010  -14.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5818  -13.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0139  -14.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2947  -13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 49  1  0  0  0  0
  1 54  1  0  0  0  0
  2 50  1  0  0  0  0
  3 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  0  0  0  0
  6 55  1  0  0  0  0
  7 49  2  0  0  0  0
  8 50  2  0  0  0  0
  9 51  2  0  0  0  0
 10 52  2  0  0  0  0
 11 53  2  0  0  0  0
 12 54  2  0  0  0  0
 13 55  2  0  0  0  0
 14 56  2  0  0  0  0
 15 57  2  0  0  0  0
 16 58  2  0  0  0  0
 17 59  2  0  0  0  0
 18 62  2  0  0  0  0
 30 19  1  6  0  0  0
 19 56  1  0  0  0  0
 19 59  1  0  0  0  0
 20 40  1  0  0  0  0
 20 63  1  0  0  0  0
 31 21  1  1  0  0  0
 32 22  1  6  0  0  0
 33 23  1  6  0  0  0
 34 24  1  1  0  0  0
 25 60  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 64  1  0  0  0  0
 27 48  1  0  0  0  0
 27 61  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 60  2  0  0  0  0
 29 62  1  0  0  0  0
 30 35  1  0  0  0  0
 30 49  1  0  0  0  0
 30 57  1  0  0  0  0
 31 36  1  0  0  0  0
 31 50  1  0  0  0  0
 32 37  1  0  0  0  0
 32 51  1  0  0  0  0
 33 38  1  0  0  0  0
 33 52  1  0  0  0  0
 34 39  1  0  0  0  0
 34 53  1  0  0  0  0
 35 42  1  0  0  0  0
 35 58  1  0  0  0  0
 36 41  1  0  0  0  0
 37 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 45  1  0  0  0  0
 40 47  1  0  0  0  0
 41 54  1  0  0  0  0
 42 55  1  0  0  0  0
 43 56  1  0  0  0  0
 44 57  1  0  0  0  0
 45 58  1  0  0  0  0
 47 48  1  0  0  0  0
 59 65  1  0  0  0  0
 61 64  2  0  0  0  0
 62 64  1  0  0  0  0
 63 66  2  0  0  0  0
 63 67  1  0  0  0  0
 65 68  2  0  0  0  0
 65 69  1  0  0  0  0
 66 68  1  0  0  0  0
 67 69  2  0  0  0  0
M  END

HMDB0002148
     RDKit          3D
5-Methyltetrahydropteroylpentaglutamate
122124  0  0  0  0  0  0  0  0999 V2000
   -2.4901    7.5694    1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264    6.6660    1.2990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    7.0728    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    6.1020   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861    6.4302   -1.3535 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    7.6946   -1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    8.0019   -2.8547 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350    8.6381   -1.2141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249    8.3527   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338    9.2447    0.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    4.7722    0.0639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812    4.3198    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    5.3943    1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733    5.0472    2.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043    3.7615    3.5059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658    2.5038    2.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    1.4608    3.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596    0.2258    2.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -0.0752    1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745   -1.2434    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230   -1.4532    0.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9972   -2.2559    0.3186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064   -3.3816   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218   -3.1507   -0.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   -4.7509   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664   -5.2561   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -6.7141   -1.8889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1756   -7.1421   -2.8734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3139   -7.6282   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -7.5874    0.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595   -8.5572   -0.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503   -2.0659    0.3964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1918   -0.6447    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647   -0.1780    0.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664    0.2489   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469   -0.1605   -2.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    1.1019   -2.7997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7090    2.0800   -2.0305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922    0.7827   -4.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472    1.3705   -4.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -0.2007   -4.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369   -2.6420   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -3.2307   -1.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929   -2.4331   -1.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -2.8726   -2.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -3.4948   -3.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533   -2.6431   -2.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636   -1.4440   -3.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442   -1.1212   -4.2659 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5107   -0.8269   -3.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982    0.1674   -5.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525    0.2359   -6.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4185    1.3088   -4.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844   -2.7051    1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -4.2483    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -4.8977    2.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297   -6.1776    2.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619   -4.2849    3.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327   -2.1709    2.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -1.9071    3.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116   -1.7971    1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308   -1.8756    0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327   -1.3517    1.2324 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7729    0.0076    1.7239 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338   -1.3774    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2600   -2.4265   -0.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6094   -0.2035   -0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377    1.0176    1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931    2.2402    1.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941    7.0886    2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402    7.8975    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508    8.4480    2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742    5.7050   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195    7.5144   -2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    8.6998   -3.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668    4.0868   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320    3.4977    1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    3.9269    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366    5.5303    2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085    4.9685    2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    5.7946    3.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487    3.7242    4.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832    1.6370    3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -0.5259    2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353   -5.2005   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808   -5.3631    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687   -5.2270   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772   -4.6414   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5566   -0.6932   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9337   -2.5294   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1672   -1.9572   -4.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47101  1  0
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 61113  1  0
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 63117  1  1
 64118  1  0
 64119  1  0
 67120  1  0
 68121  1  0
 69122  1  0
M  END


  Mrv0541 02231219232D          

 69 71  0  0  1  0            999 V2000
   20.5909  -11.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8227   -8.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2426  -18.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2434  -16.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9946   -9.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9123  -12.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3392   -9.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8144  -16.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5656   -9.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3928  -13.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5752  -11.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4431  -14.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9691   -9.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9574  -17.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5273  -15.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2817   -9.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8146  -11.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8623  -12.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7236  -13.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2437  -14.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5850  -14.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2947  -13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 19  1  6  0  0  0
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 31 21  1  1  0  0  0
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 65 69  1  0  0  0  0
 66 68  1  0  0  0  0
 67 69  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002148

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(CNC2=CC=C(C=C2)C(=O)N(C(=O)CC[C@H](N)C(O)=O)[C@](C(CC(O)=O)C(=O)CC[C@H](N)C(O)=O)(C(=O)CC[C@H](N)C(O)=O)C(=O)OC(=O)CC[C@H](N)C(O)=O)CNC2=C1C(=O)N=C(N)N2

> <INCHI_IDENTIFIER>
InChI=1S/C40H53N11O18/c1-50-19(16-47-31-30(50)32(58)49-39(45)48-31)15-46-18-4-2-17(3-5-18)33(59)51(27(54)12-8-23(43)36(64)65)40(26(53)11-7-22(42)35(62)63,38(68)69-29(57)13-9-24(44)37(66)67)20(14-28(55)56)25(52)10-6-21(41)34(60)61/h2-5,19-24,46H,6-16,41-44H2,1H3,(H,55,56)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H4,45,47,48,49,58)/t19?,20?,21-,22-,23-,24-,40+/m0/s1

> <INCHI_KEY>
WNRFVFOPCUPRFK-JPUKBXPDSA-N

> <FORMULA>
C40H53N11O18

> <MOLECULAR_WEIGHT>
975.9117

> <EXACT_MASS>
975.357003947

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
92.65255117570604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6R,11S)-2,11-diamino-6-{N-[(4S)-4-amino-4-carboxybutanoyl]-1-(4-{[(2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido}-6-({[(4S)-4-amino-4-carboxybutanoyl]oxy}carbonyl)-7-(carboxymethyl)-5,8-dioxododecanedioic acid

> <ALOGPS_LOGP>
-2.84

> <JCHEM_LOGP>
-11.39176198750762

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.3904291634207926

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9093124875737093

> <JCHEM_PKA_STRONGEST_BASIC>
9.426101632250969

> <JCHEM_POLAR_SURFACE_AREA>
500.24999999999983

> <JCHEM_REFRACTIVITY>
239.6491

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6R,11S)-2,11-diamino-6-{N-[(4S)-4-amino-4-carboxybutanoyl]-1-(4-{[(2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido}-6-({[(4S)-4-amino-4-carboxybutanoyl]oxy}carbonyl)-7-(carboxymethyl)-5,8-dioxododecanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002148
     RDKit          3D
5-Methyltetrahydropteroylpentaglutamate
122124  0  0  0  0  0  0  0  0999 V2000
   -2.4901    7.5694    1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264    6.6660    1.2990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    7.0728    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    6.1020   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861    6.4302   -1.3535 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    7.6946   -1.8048 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                                  
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HETATM   50  C   UNK     0      33.542 -17.298   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      37.254 -32.311   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      43.918 -29.699   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      43.459 -17.793   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      36.987 -21.371   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      43.483 -23.953   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      38.160 -27.054   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      40.260 -26.069   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      40.810 -22.424   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      36.817 -24.749   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      23.388 -29.432   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      26.055 -29.432   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      24.722 -27.122   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      32.825 -27.074   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      26.055 -27.892   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      35.487 -25.524   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      34.162 -27.839   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      32.819 -25.534   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      35.493 -27.064   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      34.150 -24.759   0.000  0.00  0.00           C+0
CONECT    1   49   54                                                       
CONECT    2   50                                                            
CONECT    3   51                                                            
CONECT    4   52                                                            
CONECT    5   53                                                            
CONECT    6   55                                                            
CONECT    7   49                                                            
CONECT    8   50                                                            
CONECT    9   51                                                            
CONECT   10   52                                                            
CONECT   11   53                                                            
CONECT   12   54                                                            
CONECT   13   55                                                            
CONECT   14   56                                                            
CONECT   15   57                                                            
CONECT   16   58                                                            
CONECT   17   59                                                            
CONECT   18   62                                                            
CONECT   19   30   56   59                                                  
CONECT   20   40   63                                                       
CONECT   21   31                                                            
CONECT   22   32                                                            
CONECT   23   33                                                            
CONECT   24   34                                                            
CONECT   25   60                                                            
CONECT   26   46   47   64                                                  
CONECT   27   48   61                                                       
CONECT   28   60   61                                                       
CONECT   29   60   62                                                       
CONECT   30   19   35   49   57                                             
CONECT   31   21   36   50                                                  
CONECT   32   22   37   51                                                  
CONECT   33   23   38   52                                                  
CONECT   34   24   39   53                                                  
CONECT   35   30   42   58                                                  
CONECT   36   31   41                                                       
CONECT   37   32   43                                                       
CONECT   38   33   44                                                       
CONECT   39   34   45                                                       
CONECT   40   20   47                                                       
CONECT   41   36   54                                                       
CONECT   42   35   55                                                       
CONECT   43   37   56                                                       
CONECT   44   38   57                                                       
CONECT   45   39   58                                                       
CONECT   46   26                                                            
CONECT   47   26   40   48                                                  
CONECT   48   27   47                                                       
CONECT   49    1    7   30                                                  
CONECT   50    2    8   31                                                  
CONECT   51    3    9   32                                                  
CONECT   52    4   10   33                                                  
CONECT   53    5   11   34                                                  
CONECT   54    1   12   41                                                  
CONECT   55    6   13   42                                                  
CONECT   56   14   19   43                                                  
CONECT   57   15   30   44                                                  
CONECT   58   16   35   45                                                  
CONECT   59   17   19   65                                                  
CONECT   60   25   28   29                                                  
CONECT   61   27   28   64                                                  
CONECT   62   18   29   64                                                  
CONECT   63   20   66   67                                                  
CONECT   64   26   61   62                                                  
CONECT   65   59   68   69                                                  
CONECT   66   63   68                                                       
CONECT   67   63   69                                                       
CONECT   68   65   66                                                       
CONECT   69   65   67                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END

COMPND    HMDB0002148
HETATM    1  C1  UNL     1      -2.490   7.569   1.657  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.426   6.666   1.299  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.545   7.073   0.242  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.240   6.102  -0.358  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.086   6.430  -1.353  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.207   7.695  -1.805  1.00  0.00           C  
HETATM    7  N3  UNL     1       2.104   8.002  -2.855  1.00  0.00           N  
HETATM    8  N4  UNL     1       0.435   8.638  -1.214  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.425   8.353  -0.215  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.134   9.245   0.319  1.00  0.00           O  
HETATM   11  N5  UNL     1       0.162   4.772   0.064  1.00  0.00           N  
HETATM   12  C6  UNL     1      -0.881   4.320   0.961  1.00  0.00           C  
HETATM   13  C7  UNL     1      -1.245   5.394   1.956  1.00  0.00           C  
HETATM   14  C8  UNL     1      -2.373   5.047   2.850  1.00  0.00           C  
HETATM   15  N6  UNL     1      -2.204   3.761   3.506  1.00  0.00           N  
HETATM   16  C9  UNL     1      -2.366   2.504   2.866  1.00  0.00           C  
HETATM   17  C10 UNL     1      -1.500   1.461   3.115  1.00  0.00           C  
HETATM   18  C11 UNL     1      -1.660   0.226   2.514  1.00  0.00           C  
HETATM   19  C12 UNL     1      -2.661  -0.075   1.641  1.00  0.00           C  
HETATM   20  C13 UNL     1      -2.875  -1.243   0.865  1.00  0.00           C  
HETATM   21  O2  UNL     1      -4.123  -1.453   0.570  1.00  0.00           O  
HETATM   22  N7  UNL     1      -1.997  -2.256   0.319  1.00  0.00           N  
HETATM   23  C14 UNL     1      -2.706  -3.382  -0.114  1.00  0.00           C  
HETATM   24  O3  UNL     1      -4.022  -3.151  -0.226  1.00  0.00           O  
HETATM   25  C15 UNL     1      -2.462  -4.751  -0.472  1.00  0.00           C  
HETATM   26  C16 UNL     1      -3.466  -5.256  -1.519  1.00  0.00           C  
HETATM   27  C17 UNL     1      -3.193  -6.714  -1.889  1.00  0.00           C  
HETATM   28  N8  UNL     1      -4.176  -7.142  -2.873  1.00  0.00           N  
HETATM   29  C18 UNL     1      -3.314  -7.628  -0.728  1.00  0.00           C  
HETATM   30  O4  UNL     1      -2.473  -7.587   0.183  1.00  0.00           O  
HETATM   31  O5  UNL     1      -4.360  -8.557  -0.611  1.00  0.00           O  
HETATM   32  C19 UNL     1      -0.550  -2.066   0.396  1.00  0.00           C  
HETATM   33  C20 UNL     1      -0.192  -0.645   0.036  1.00  0.00           C  
HETATM   34  O6  UNL     1       0.765  -0.178   0.667  1.00  0.00           O  
HETATM   35  C21 UNL     1      -0.766   0.249  -0.916  1.00  0.00           C  
HETATM   36  C22 UNL     1      -1.647  -0.160  -2.002  1.00  0.00           C  
HETATM   37  C23 UNL     1      -2.022   1.102  -2.800  1.00  0.00           C  
HETATM   38  N9  UNL     1      -2.709   2.080  -2.030  1.00  0.00           N  
HETATM   39  C24 UNL     1      -2.792   0.783  -4.009  1.00  0.00           C  
HETATM   40  O7  UNL     1      -3.847   1.370  -4.277  1.00  0.00           O  
HETATM   41  O8  UNL     1      -2.335  -0.201  -4.876  1.00  0.00           O  
HETATM   42  C25 UNL     1      -0.037  -2.642  -0.978  1.00  0.00           C  
HETATM   43  O9  UNL     1      -0.753  -3.231  -1.757  1.00  0.00           O  
HETATM   44  O10 UNL     1       1.293  -2.433  -1.280  1.00  0.00           O  
HETATM   45  C26 UNL     1       1.853  -2.873  -2.487  1.00  0.00           C  
HETATM   46  O11 UNL     1       1.098  -3.495  -3.267  1.00  0.00           O  
HETATM   47  C27 UNL     1       3.253  -2.643  -2.897  1.00  0.00           C  
HETATM   48  C28 UNL     1       3.364  -1.444  -3.816  1.00  0.00           C  
HETATM   49  C29 UNL     1       4.744  -1.121  -4.266  1.00  0.00           C  
HETATM   50  N10 UNL     1       5.511  -0.827  -3.037  1.00  0.00           N  
HETATM   51  C30 UNL     1       4.798   0.167  -5.034  1.00  0.00           C  
HETATM   52  O12 UNL     1       4.253   0.236  -6.174  1.00  0.00           O  
HETATM   53  O13 UNL     1       5.419   1.309  -4.562  1.00  0.00           O  
HETATM   54  C31 UNL     1       0.184  -2.705   1.451  1.00  0.00           C  
HETATM   55  C32 UNL     1       0.183  -4.248   1.379  1.00  0.00           C  
HETATM   56  C33 UNL     1       0.951  -4.898   2.431  1.00  0.00           C  
HETATM   57  O14 UNL     1       0.930  -6.178   2.432  1.00  0.00           O  
HETATM   58  O15 UNL     1       1.662  -4.285   3.376  1.00  0.00           O  
HETATM   59  C34 UNL     1       1.333  -2.171   2.135  1.00  0.00           C  
HETATM   60  O16 UNL     1       1.046  -1.907   3.399  1.00  0.00           O  
HETATM   61  C35 UNL     1       2.712  -1.797   1.985  1.00  0.00           C  
HETATM   62  C36 UNL     1       3.531  -1.876   0.768  1.00  0.00           C  
HETATM   63  C37 UNL     1       4.933  -1.352   1.232  1.00  0.00           C  
HETATM   64  N11 UNL     1       4.773   0.008   1.724  1.00  0.00           N  
HETATM   65  C38 UNL     1       5.934  -1.377   0.184  1.00  0.00           C  
HETATM   66  O17 UNL     1       6.260  -2.427  -0.437  1.00  0.00           O  
HETATM   67  O18 UNL     1       6.609  -0.203  -0.206  1.00  0.00           O  
HETATM   68  C39 UNL     1      -3.538   1.018   1.407  1.00  0.00           C  
HETATM   69  C40 UNL     1      -3.393   2.240   1.990  1.00  0.00           C  
HETATM   70  H1  UNL     1      -3.294   7.089   2.267  1.00  0.00           H  
HETATM   71  H2  UNL     1      -3.040   7.897   0.719  1.00  0.00           H  
HETATM   72  H3  UNL     1      -2.151   8.448   2.258  1.00  0.00           H  
HETATM   73  H4  UNL     1       1.674   5.705  -1.804  1.00  0.00           H  
HETATM   74  H5  UNL     1       3.019   7.514  -2.901  1.00  0.00           H  
HETATM   75  H6  UNL     1       1.874   8.700  -3.584  1.00  0.00           H  
HETATM   76  H7  UNL     1       0.867   4.087  -0.266  1.00  0.00           H  
HETATM   77  H8  UNL     1      -0.432   3.498   1.555  1.00  0.00           H  
HETATM   78  H9  UNL     1      -1.746   3.927   0.394  1.00  0.00           H  
HETATM   79  H10 UNL     1      -0.337   5.530   2.609  1.00  0.00           H  
HETATM   80  H11 UNL     1      -3.308   4.968   2.238  1.00  0.00           H  
HETATM   81  H12 UNL     1      -2.555   5.795   3.651  1.00  0.00           H  
HETATM   82  H13 UNL     1      -1.949   3.724   4.522  1.00  0.00           H  
HETATM   83  H14 UNL     1      -0.683   1.637   3.799  1.00  0.00           H  
HETATM   84  H15 UNL     1      -0.964  -0.526   2.777  1.00  0.00           H  
HETATM   85  H16 UNL     1      -1.535  -5.201  -0.690  1.00  0.00           H  
HETATM   86  H17 UNL     1      -2.781  -5.363   0.512  1.00  0.00           H  
HETATM   87  H18 UNL     1      -4.469  -5.227  -1.048  1.00  0.00           H  
HETATM   88  H19 UNL     1      -3.477  -4.641  -2.417  1.00  0.00           H  
HETATM   89  H20 UNL     1      -2.201  -6.819  -2.382  1.00  0.00           H  
HETATM   90  H21 UNL     1      -4.488  -8.128  -2.655  1.00  0.00           H  
HETATM   91  H22 UNL     1      -3.785  -7.204  -3.835  1.00  0.00           H  
HETATM   92  H23 UNL     1      -4.970  -8.590   0.200  1.00  0.00           H  
HETATM   93  H24 UNL     1      -1.178   1.152  -0.400  1.00  0.00           H  
HETATM   94  H25 UNL     1       0.133   0.736  -1.465  1.00  0.00           H  
HETATM   95  H26 UNL     1      -1.035  -0.737  -2.766  1.00  0.00           H  
HETATM   96  H27 UNL     1      -2.557  -0.693  -1.859  1.00  0.00           H  
HETATM   97  H28 UNL     1      -1.036   1.531  -3.197  1.00  0.00           H  
HETATM   98  H29 UNL     1      -3.277   2.673  -2.716  1.00  0.00           H  
HETATM   99  H30 UNL     1      -2.011   2.766  -1.656  1.00  0.00           H  
HETATM  100  H31 UNL     1      -2.668  -0.363  -5.799  1.00  0.00           H  
HETATM  101  H32 UNL     1       3.934  -2.529  -2.040  1.00  0.00           H  
HETATM  102  H33 UNL     1       3.585  -3.523  -3.482  1.00  0.00           H  
HETATM  103  H34 UNL     1       2.715  -1.555  -4.705  1.00  0.00           H  
HETATM  104  H35 UNL     1       2.908  -0.593  -3.208  1.00  0.00           H  
HETATM  105  H36 UNL     1       5.167  -1.957  -4.805  1.00  0.00           H  
HETATM  106  H37 UNL     1       6.329  -0.216  -3.277  1.00  0.00           H  
HETATM  107  H38 UNL     1       4.881  -0.370  -2.332  1.00  0.00           H  
HETATM  108  H39 UNL     1       5.120   2.220  -4.889  1.00  0.00           H  
HETATM  109  H40 UNL     1      -0.641  -2.704   2.360  1.00  0.00           H  
HETATM  110  H41 UNL     1      -0.851  -4.583   1.556  1.00  0.00           H  
HETATM  111  H42 UNL     1       0.441  -4.580   0.358  1.00  0.00           H  
HETATM  112  H43 UNL     1       2.583  -4.537   3.641  1.00  0.00           H  
HETATM  113  H44 UNL     1       3.347  -2.238   2.880  1.00  0.00           H  
HETATM  114  H45 UNL     1       2.842  -0.686   2.303  1.00  0.00           H  
HETATM  115  H46 UNL     1       3.195  -1.133   0.028  1.00  0.00           H  
HETATM  116  H47 UNL     1       3.763  -2.867   0.384  1.00  0.00           H  
HETATM  117  H48 UNL     1       5.294  -1.949   2.093  1.00  0.00           H  
HETATM  118  H49 UNL     1       4.723   0.018   2.786  1.00  0.00           H  
HETATM  119  H50 UNL     1       5.670   0.503   1.503  1.00  0.00           H  
HETATM  120  H51 UNL     1       7.564  -0.237  -0.506  1.00  0.00           H  
HETATM  121  H52 UNL     1      -4.372   0.870   0.721  1.00  0.00           H  
HETATM  122  H53 UNL     1      -4.076   3.076   1.793  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3   13
CONECT    3    4    4    9
CONECT    4    5   11
CONECT    5    6   73
CONECT    6    7    8    8
CONECT    7   74   75
CONECT    8    9
CONECT    9   10   10
CONECT   11   12   76
CONECT   12   13   77   78
CONECT   13   14   79
CONECT   14   15   80   81
CONECT   15   16   82
CONECT   16   17   17   69
CONECT   17   18   83
CONECT   18   19   19   84
CONECT   19   20   68
CONECT   20   21   21   22
CONECT   22   23   32
CONECT   23   24   24   25
CONECT   25   26   85   86
CONECT   26   27   87   88
CONECT   27   28   29   89
CONECT   28   90   91
CONECT   29   30   30   31
CONECT   31   92
CONECT   32   33   42   54
CONECT   33   34   34   35
CONECT   35   36   93   94
CONECT   36   37   95   96
CONECT   37   38   39   97
CONECT   38   98   99
CONECT   39   40   40   41
CONECT   41  100
CONECT   42   43   43   44
CONECT   44   45
CONECT   45   46   46   47
CONECT   47   48  101  102
CONECT   48   49  103  104
CONECT   49   50   51  105
CONECT   50  106  107
CONECT   51   52   52   53
CONECT   53  108
CONECT   54   55   59  109
CONECT   55   56  110  111
CONECT   56   57   57   58
CONECT   58  112
CONECT   59   60   60   61
CONECT   61   62  113  114
CONECT   62   63  115  116
CONECT   63   64   65  117
CONECT   64  118  119
CONECT   65   66   66   67
CONECT   67  120
CONECT   68   69   69  121
CONECT   69  122
END

HMDB0002148
     RDKit          3D
5-Methyltetrahydropteroylpentaglutamate
122124  0  0  0  0  0  0  0  0999 V2000
   -2.4901    7.5694    1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264    6.6660    1.2990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    7.0728    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    6.1020   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861    6.4302   -1.3535 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    7.6946   -1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    8.0019   -2.8547 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350    8.6381   -1.2141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249    8.3527   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338    9.2447    0.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    4.7722    0.0639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812    4.3198    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    5.3943    1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733    5.0472    2.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043    3.7615    3.5059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658    2.5038    2.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    1.4608    3.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596    0.2258    2.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -0.0752    1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745   -1.2434    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Methyltetrahydropteroylpentaglutamic acid	Generator
5-Me-THF(glu)5	HMDB, MeSH
(2S,6R,11S)-2,11-Diamino-6-{n-[(4S)-4-amino-4-carboxybutanoyl]-1-(4-{[(4-hydroxy-2-imino-5-methyl-1,2,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido}-6-({[(4S)-4-amino-4-carboxybutanoyl]oxy}carbonyl)-7-(carboxymethyl)-5,8-dioxododecanedioate	Generator, HMDB
5-Methyltetrahydropteroylpentaglutamate	MeSH

Chemical Formula

C₄₀H₅₃N₁₁O₁₈

Average Molecular Weight

975.9117

Monoisotopic Molecular Weight

975.357003947

IUPAC Name

(2S,6R,11S)-2,11-diamino-6-{N-[(4S)-4-amino-4-carboxybutanoyl]-1-(4-{[(2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido}-6-({[(4S)-4-amino-4-carboxybutanoyl]oxy}carbonyl)-7-(carboxymethyl)-5,8-dioxododecanedioic acid

Traditional Name

(2S,6R,11S)-2,11-diamino-6-{N-[(4S)-4-amino-4-carboxybutanoyl]-1-(4-{[(2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido}-6-({[(4S)-4-amino-4-carboxybutanoyl]oxy}carbonyl)-7-(carboxymethyl)-5,8-dioxododecanedioic acid

CAS Registry Number

39555-46-9

SMILES

CN1C(CNC2=CC=C(C=C2)C(=O)N(C(=O)CC[C@H](N)C(O)=O)[C@](C(CC(O)=O)C(=O)CC[C@H](N)C(O)=O)(C(=O)CC[C@H](N)C(O)=O)C(=O)OC(=O)CC[C@H](N)C(O)=O)CNC2=C1C(=O)N=C(N)N2

InChI Identifier

InChI=1S/C40H53N11O18/c1-50-19(16-47-31-30(50)32(58)49-39(45)48-31)15-46-18-4-2-17(3-5-18)33(59)51(27(54)12-8-23(43)36(64)65)40(26(53)11-7-22(42)35(62)63,38(68)69-29(57)13-9-24(44)37(66)67)20(14-28(55)56)25(52)10-6-21(41)34(60)61/h2-5,19-24,46H,6-16,41-44H2,1H3,(H,55,56)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H4,45,47,48,49,58)/t19?,20?,21-,22-,23-,24-,40+/m0/s1

InChI Key

WNRFVFOPCUPRFK-JPUKBXPDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydrofolic acids and derivatives. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit (or a derivative thereof).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Tetrahydrofolic acids and derivatives

Alternative Parents

Substituents

Tetrahydrofolic acid or derivatives
N-epsilon-acetyl-lysine
Glutamic acid or derivatives
Glutamine or derivatives
Hippuric acid or derivatives
Aminobenzamide
Aminobenzoic acid or derivatives
Alpha-amino acid
L-alpha-amino acid
Alpha-amino acid or derivatives
Benzoic acid or derivatives
Phenylalkylamine
Aniline or substituted anilines
Dialkylarylamine
Gamma-keto acid
Tertiary aliphatic/aromatic amine
Benzoyl
Beta-keto acid
Secondary aliphatic/aromatic amine
Amino fatty acid
Aminopyrimidine
Pyrimidone
Monocyclic benzene moiety
Fatty acyl
Gamma-aminoketone
Benzenoid
Keto acid
N-acyl-amine
Carboxylic acid imide, n-substituted
Pyrimidine
Heteroaromatic compound
Carboxylic acid anhydride
Carboxylic acid imide
Dicarboximide
Vinylogous amide
Amino acid
Tertiary amine
Ketone
Amino acid or derivatives
Carboxylic acid derivative
Azacycle
Secondary amine
Carboxylic acid
Primary amine
Carbonyl group
Organic oxygen compound
Primary aliphatic amine
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Organooxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0002148)

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	0.47 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-11	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	0.91	ChemAxon
pKa (Strongest Basic)	9.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	500.25 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	239.65 m³·mol⁻¹	ChemAxon
Polarizability	92.65 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]+	288.359	30932474
DeepCCS	[M-H]-	286.636	30932474
DeepCCS	[M-2H]-	320.669	30932474
DeepCCS	[M+Na]+	294.688	30932474
AllCCS	[M+H]+	292.0	32859911
AllCCS	[M+H-H2O]+	292.6	32859911
AllCCS	[M+NH4]+	291.4	32859911
AllCCS	[M+Na]+	291.2	32859911
AllCCS	[M-H]-	312.3	32859911
AllCCS	[M+Na-2H]-	317.6	32859911
AllCCS	[M+HCOO]-	323.5	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 - 5-Methyltetrahydropteroylpentaglutamate 10V, Positive-QTOF	splash10-08gl-0100000039-930a03477a4fe33fbb64	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyltetrahydropteroylpentaglutamate 20V, Positive-QTOF	splash10-001i-0300000297-497688921556b1c214d4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyltetrahydropteroylpentaglutamate 40V, Positive-QTOF	splash10-0536-2901000275-6a5063edcd640edb0ce8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyltetrahydropteroylpentaglutamate 10V, Negative-QTOF	splash10-05di-0100001439-1f1e758c817a4d971992	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyltetrahydropteroylpentaglutamate 20V, Negative-QTOF	splash10-056r-0200003986-091f34b697cacc517a9b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyltetrahydropteroylpentaglutamate 40V, Negative-QTOF	splash10-004i-1500004394-8e1e83060935081d5916	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyltetrahydropteroylpentaglutamate 10V, Negative-QTOF	splash10-01q9-0100000179-420060190aa72656dde9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyltetrahydropteroylpentaglutamate 20V, Negative-QTOF	splash10-03dj-2600100594-642a9e6d84e42e4bdc53	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyltetrahydropteroylpentaglutamate 40V, Negative-QTOF	splash10-00dl-9411100111-cb12f34937f5f87d8379	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyltetrahydropteroylpentaglutamate 10V, Positive-QTOF	splash10-08i0-0001000009-f3c59e6e1b45377dcd32	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyltetrahydropteroylpentaglutamate 20V, Positive-QTOF	splash10-03di-0000000059-cf6c4fbe37f3e45a9fc6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyltetrahydropteroylpentaglutamate 40V, Positive-QTOF	splash10-0540-6403000191-27a40fec451f8f5651ea	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB022868

KNApSAcK ID

Not Available

Chemspider ID

168178

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6511

PubChem Compound

193793

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: A common mutation in the methylenetetrahydrofolate reductase gene is associated with an accumulation of formylated tetrahydrofolates in red blood cells. Proc Natl Acad Sci U S A. 1998 Oct 27;95(22):13217-20. [PubMed:9789068 ]

Showing metabocard for 5-Methyltetrahydropteroylpentaglutamate (HMDB0002148)

MOL for HMDB0002148 (5-Methyltetrahydropteroylpentaglutamate)

3D MOL for HMDB0002148 (5-Methyltetrahydropteroylpentaglutamate)

3D SDF for HMDB0002148 (5-Methyltetrahydropteroylpentaglutamate)

3D-SDF for HMDB0002148 (5-Methyltetrahydropteroylpentaglutamate)

PDB for HMDB0002148 (5-Methyltetrahydropteroylpentaglutamate)

3D PDB for HMDB0002148 (5-Methyltetrahydropteroylpentaglutamate)

SMILES for HMDB0002148 (5-Methyltetrahydropteroylpentaglutamate)

INCHI for HMDB0002148 (5-Methyltetrahydropteroylpentaglutamate)

Structure for HMDB0002148 (5-Methyltetrahydropteroylpentaglutamate)

3D Structure for HMDB0002148 (5-Methyltetrahydropteroylpentaglutamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra