MiMeDB: Showing metabocard for tetrahydropteroyltri-L-glutamate (MMDBc0031150)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 00:37:21 UTC

Update Date

2022-08-31 17:58:55 UTC

Metabolite ID

MMDBc0031150

Metabolite Identification

Common Name

tetrahydropteroyltri-L-glutamate

Description

Tetrahydropteroyltri-L-glutamate is an intermediate in the synthesis of methionine. It is a substrate for the enzyme 5-methyltetrahydropteroyltriglutamate--homocysteine methyltransferase which catalyzes the reaction 5-methyltetrahydropteroyltri-L-glutamate + L-homocysteine = tetrahydropteroyltri-L-glutamate + L-methionine.

Structure

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


  Mrv1652303052016412D          

 50 52  0  0  0  0            999 V2000
 9991.764210000.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7642 9999.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4766 9999.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4766 9998.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1890 9997.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9034 9998.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9034 9999.1801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.1890 9999.5957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6179 9999.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3323 9999.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.190110000.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.904610000.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.619010000.8291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.333110000.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.048710000.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.762410000.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.476010000.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.191710000.4166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.905310000.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.621010000.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.336710000.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.050310000.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10006.766010000.8291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10007.479610000.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.195310000.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.908910000.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.622610000.8291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.9089 9999.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.766010001.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.479610002.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.050310002.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.336710001.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.1917 9999.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9053 9999.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4760 9999.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7624 9999.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.619010001.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.333110002.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.904610002.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.190110001.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7642 9997.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0518 9998.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0518 9999.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9990.3373 9997.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.475710000.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.761310000.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.046710000.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0467 9999.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7612 9999.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4757 9999.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 42 44  1  0  0  0  0
 43 42  2  0  0  0  0
 43  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4 41  1  0  0  0  0
 41 42  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 10 48  1  0  0  0  0
 45 11  1  0  0  0  0
M  END

HMDB0012290
     RDKit          3D
Tetrahydropteroyltri-L-glutamic acid
 87 89  0  0  0  0  0  0  0  0999 V2000
   10.2764    4.9363   -1.5513 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4231    4.4174   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576    5.1324   -0.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314    4.6735    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5272    5.3195    1.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    3.4444    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540    2.7344    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6771    3.2037    0.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001    1.4524    1.5616 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350    1.2863    2.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508    1.5680    2.9014 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5154    0.4969    2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    0.7007    1.9509 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609   -0.2193    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331   -1.3431    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231   -2.2495    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -2.0470   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -3.0448   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -4.2263   -0.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -2.7646   -1.4830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -3.8680   -2.1270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4863   -3.9721   -1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -2.7942   -2.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094   -3.0711   -1.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698   -3.9480   -1.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745   -2.3616   -2.5083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1347   -2.6921   -2.0670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0643   -1.6003   -2.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7653   -0.2637   -1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7733   -0.3305   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8821   -1.4089    0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6491    0.9321    0.3774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6354    0.9718    1.8357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7709    2.0292    2.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104    3.3979    2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3373    4.4633    2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622    4.2102    3.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075    5.8127    2.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0874    1.1922    2.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0067    1.2984    1.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3756    1.2748    3.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5879   -3.8869   -2.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8340   -4.3824   -3.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8393   -4.4013   -2.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -3.7748   -3.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -2.8372   -4.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -4.7955   -4.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -0.9139    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126    0.0124    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.8958    2.4036 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2313    5.2058   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9429    5.0341   -2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.6127   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5834    0.7121    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7464    0.2116    3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1661    1.9695    3.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387    1.5220    3.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586   -0.5133    2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753    0.6203    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572    1.5311    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123   -1.4965    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909   -3.1310   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -1.7870   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -4.8187   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852   -4.8720   -2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -4.0921   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127   -2.5665   -3.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965   -1.9107   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923   -1.6237   -3.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0670   -3.0661   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0924   -1.4395   -3.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1400   -1.8727   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801    0.0777   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4991    0.5060   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5668    1.8230   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3355   -0.0394    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025    1.8834    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7604    1.8935    3.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2288    3.5802    2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2721    3.5074    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908    6.0315    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1963    0.7218    3.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0721   -5.3739   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -5.1663   -5.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -0.7154    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    0.8914    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1431    3.4909    2.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 33 39  1  0
 39 40  2  0
 39 41  1  0
 27 42  1  0
 42 43  2  0
 42 44  1  0
 21 45  1  0
 45 46  2  0
 45 47  1  0
 17 48  1  0
 48 49  2  0
 11 50  1  0
  8  2  1  0
 49 14  1  0
 50  6  1  0
  1 51  1  0
  1 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  1
 12 58  1  0
 12 59  1  0
 13 60  1  0
 15 61  1  0
 16 62  1  0
 20 63  1  0
 21 64  1  1
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 26 69  1  0
 27 70  1  1
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 32 75  1  0
 33 76  1  1
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 38 81  1  0
 41 82  1  0
 44 83  1  0
 47 84  1  0
 48 85  1  0
 49 86  1  0
 50 87  1  0
M  END


  Mrv1652303052016412D          

 50 52  0  0  0  0            999 V2000
 9991.764210000.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7642 9999.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4766 9999.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4766 9998.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1890 9997.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9034 9998.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9034 9999.1801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.1890 9999.5957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6179 9999.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3323 9999.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.190110000.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.904610000.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.619010000.8291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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10001.7624 9999.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.619010001.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.333110002.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.904610002.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.190110001.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7642 9997.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0518 9998.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0518 9999.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9990.3373 9997.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.475710000.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.761310000.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.046710000.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0467 9999.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7612 9999.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4757 9999.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  2  0  0  0  0
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 13 14  1  0  0  0  0
 13 37  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  6  0  0  0
 24 25  1  0  0  0  0
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 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 42 44  1  0  0  0  0
 43 42  2  0  0  0  0
 43  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4 41  1  0  0  0  0
 41 42  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
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 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 10 48  1  0  0  0  0
 45 11  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031150

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=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)N2)N1

> <INCHI_IDENTIFIER>
InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/t15-,16-,17-,18-/m0/s1

> <INCHI_KEY>
RXWVHRYZTWZATH-XSLAGTTESA-N

> <FORMULA>
C29H37N9O12

> <MOLECULAR_WEIGHT>
703.6572

> <EXACT_MASS>
703.256167693

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
69.10149905438148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-4.291320306633012

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.53282364234547

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5855670864294065

> <JCHEM_PKA_STRONGEST_BASIC>
3.118092401044625

> <JCHEM_POLAR_SURFACE_AREA>
340.06999999999994

> <JCHEM_REFRACTIVITY>
177.56220000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012290
     RDKit          3D
Tetrahydropteroyltri-L-glutamic acid
 87 89  0  0  0  0  0  0  0  0999 V2000
   10.2764    4.9363   -1.5513 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4231    4.4174   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576    5.1324   -0.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314    4.6735    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5272    5.3195    1.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    3.4444    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540    2.7344    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6771    3.2037    0.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001    1.4524    1.5616 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350    1.2863    2.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508    1.5680    2.9014 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5154    0.4969    2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    0.7007    1.9509 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609   -0.2193    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331   -1.3431    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231   -2.2495    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -2.0470   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -3.0448   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -4.2263   -0.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -2.7646   -1.4830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -3.8680   -2.1270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4863   -3.9721   -1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -2.7942   -2.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094   -3.0711   -1.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698   -3.9480   -1.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745   -2.3616   -2.5083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1347   -2.6921   -2.0670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0643   -1.6003   -2.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7653   -0.2637   -1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7733   -0.3305   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8821   -1.4089    0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6491    0.9321    0.3774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6354    0.9718    1.8357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7709    2.0292    2.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104    3.3979    2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3373    4.4633    2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622    4.2102    3.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075    5.8127    2.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0874    1.1922    2.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0067    1.2984    1.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3756    1.2748    3.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5879   -3.8869   -2.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8340   -4.3824   -3.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8393   -4.4013   -2.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -3.7748   -3.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -2.8372   -4.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -4.7955   -4.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -0.9139    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126    0.0124    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.8958    2.4036 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2313    5.2058   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9429    5.0341   -2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.6127   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5834    0.7121    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7464    0.2116    3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1661    1.9695    3.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387    1.5220    3.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586   -0.5133    2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753    0.6203    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572    1.5311    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123   -1.4965    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909   -3.1310   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -1.7870   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -4.8187   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852   -4.8720   -2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -4.0921   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127   -2.5665   -3.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965   -1.9107   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923   -1.6237   -3.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0670   -3.0661   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0924   -1.4395   -3.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1400   -1.8727   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801    0.0777   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4991    0.5060   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5668    1.8230   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3355   -0.0394    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025    1.8834    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7604    1.8935    3.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2288    3.5802    2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2721    3.5074    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908    6.0315    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1963    0.7218    3.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0721   -5.3739   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -5.1663   -5.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -0.7154    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    0.8914    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1431    3.4909    2.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  1  0
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 13 14  1  0
 14 15  2  0
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 17 48  1  0
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 49 14  1  0
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 48 85  1  0
 49 86  1  0
 50 87  1  0
M  END

HEADER    PROTEIN                                 05-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAR-20         0                                  
HETATM    1  O   UNK     0    8651.2938667.452   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8651.2938665.912   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8652.6238665.136   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8652.6238663.585   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0    8653.9538662.809   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0    8655.2868663.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8655.2868665.136   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    8653.9538665.912   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    8656.6208665.904   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0    8657.9548665.136   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0    8663.2888668.214   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0    8664.6228667.444   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0    8665.9558668.214   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8667.2888667.444   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8668.6248668.214   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8669.9568667.444   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0    8671.2898668.214   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0    8672.6258667.444   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8673.9578668.214   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8675.2938667.444   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8676.6298668.214   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0    8677.9618667.444   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0    8679.2978668.214   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8680.6298667.444   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8681.9658668.214   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8683.2978667.444   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0    8684.6298668.214   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0    8683.2978665.904   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0    8679.2978669.754   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0    8680.6298670.524   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0    8677.9618670.524   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0    8676.6298669.754   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0    8672.6258665.904   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0    8673.9578665.136   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0    8671.2898665.136   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0    8669.9568665.904   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0    8665.9558669.754   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0    8667.2888670.524   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0    8664.6228670.524   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0    8663.2888669.754   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0    8651.2938662.809   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0    8649.9638663.585   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0    8649.9638665.136   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0    8648.6308662.813   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0    8661.9558667.445   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0    8660.6218668.215   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0    8659.2878667.445   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    8659.2878665.905   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0    8660.6218665.135   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0    8661.9558665.905   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1   43    3                                                  
CONECT    3    2    4    8                                                  
CONECT    4   41    3    5                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    9    6    8                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   48                                                       
CONECT   11   12   40   45                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   37                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   36                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   33                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   21                                                            
CONECT   33   18   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   16                                                            
CONECT   37   13   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   11                                                            
CONECT   41    4   42                                                       
CONECT   42   44   43   41                                                  
CONECT   43   42    2                                                       
CONECT   44   42                                                            
CONECT   45   46   50   11                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   10                                                  
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

COMPND    HMDB0012290
HETATM    1  N1  UNL     1      10.276   4.936  -1.551  1.00  0.00           N  
HETATM    2  C1  UNL     1       9.423   4.417  -0.541  1.00  0.00           C  
HETATM    3  N2  UNL     1       8.358   5.132  -0.126  1.00  0.00           N  
HETATM    4  C2  UNL     1       7.531   4.673   0.824  1.00  0.00           C  
HETATM    5  O1  UNL     1       6.527   5.319   1.233  1.00  0.00           O  
HETATM    6  C3  UNL     1       7.751   3.444   1.409  1.00  0.00           C  
HETATM    7  C4  UNL     1       8.854   2.734   0.961  1.00  0.00           C  
HETATM    8  N3  UNL     1       9.677   3.204   0.006  1.00  0.00           N  
HETATM    9  N4  UNL     1       9.100   1.452   1.562  1.00  0.00           N  
HETATM   10  C5  UNL     1       8.635   1.286   2.919  1.00  0.00           C  
HETATM   11  C6  UNL     1       7.151   1.568   2.901  1.00  0.00           C  
HETATM   12  C7  UNL     1       6.515   0.497   2.031  1.00  0.00           C  
HETATM   13  N5  UNL     1       5.078   0.701   1.951  1.00  0.00           N  
HETATM   14  C8  UNL     1       4.261  -0.219   1.250  1.00  0.00           C  
HETATM   15  C9  UNL     1       4.833  -1.343   0.694  1.00  0.00           C  
HETATM   16  C10 UNL     1       4.023  -2.250   0.016  1.00  0.00           C  
HETATM   17  C11 UNL     1       2.654  -2.047  -0.114  1.00  0.00           C  
HETATM   18  C12 UNL     1       1.876  -3.045  -0.804  1.00  0.00           C  
HETATM   19  O2  UNL     1       2.340  -4.226  -0.788  1.00  0.00           O  
HETATM   20  N6  UNL     1       0.643  -2.765  -1.483  1.00  0.00           N  
HETATM   21  C13 UNL     1      -0.034  -3.868  -2.127  1.00  0.00           C  
HETATM   22  C14 UNL     1      -1.486  -3.972  -1.845  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.317  -2.794  -2.299  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.709  -3.071  -1.913  1.00  0.00           C  
HETATM   25  O3  UNL     1      -3.970  -3.948  -1.051  1.00  0.00           O  
HETATM   26  N7  UNL     1      -4.775  -2.362  -2.508  1.00  0.00           N  
HETATM   27  C17 UNL     1      -6.135  -2.692  -2.067  1.00  0.00           C  
HETATM   28  C18 UNL     1      -7.064  -1.600  -2.389  1.00  0.00           C  
HETATM   29  C19 UNL     1      -6.765  -0.264  -1.793  1.00  0.00           C  
HETATM   30  C20 UNL     1      -6.773  -0.330  -0.319  1.00  0.00           C  
HETATM   31  O4  UNL     1      -6.882  -1.409   0.275  1.00  0.00           O  
HETATM   32  N8  UNL     1      -6.649   0.932   0.377  1.00  0.00           N  
HETATM   33  C21 UNL     1      -6.635   0.972   1.836  1.00  0.00           C  
HETATM   34  C22 UNL     1      -5.771   2.029   2.418  1.00  0.00           C  
HETATM   35  C23 UNL     1      -6.210   3.398   2.024  1.00  0.00           C  
HETATM   36  C24 UNL     1      -5.337   4.463   2.612  1.00  0.00           C  
HETATM   37  O5  UNL     1      -4.362   4.210   3.350  1.00  0.00           O  
HETATM   38  O6  UNL     1      -5.607   5.813   2.336  1.00  0.00           O  
HETATM   39  C25 UNL     1      -8.087   1.192   2.217  1.00  0.00           C  
HETATM   40  O7  UNL     1      -9.007   1.298   1.379  1.00  0.00           O  
HETATM   41  O8  UNL     1      -8.376   1.275   3.558  1.00  0.00           O  
HETATM   42  C26 UNL     1      -6.588  -3.887  -2.897  1.00  0.00           C  
HETATM   43  O9  UNL     1      -5.834  -4.382  -3.748  1.00  0.00           O  
HETATM   44  O10 UNL     1      -7.839  -4.401  -2.685  1.00  0.00           O  
HETATM   45  C27 UNL     1       0.164  -3.775  -3.631  1.00  0.00           C  
HETATM   46  O11 UNL     1       0.816  -2.837  -4.126  1.00  0.00           O  
HETATM   47  O12 UNL     1      -0.429  -4.796  -4.369  1.00  0.00           O  
HETATM   48  C28 UNL     1       2.118  -0.914   0.453  1.00  0.00           C  
HETATM   49  C29 UNL     1       2.913   0.012   1.141  1.00  0.00           C  
HETATM   50  N9  UNL     1       6.926   2.896   2.404  1.00  0.00           N  
HETATM   51  H1  UNL     1      11.231   5.206  -1.261  1.00  0.00           H  
HETATM   52  H2  UNL     1       9.943   5.034  -2.522  1.00  0.00           H  
HETATM   53  H3  UNL     1      10.506   2.613  -0.297  1.00  0.00           H  
HETATM   54  H4  UNL     1       9.583   0.712   1.029  1.00  0.00           H  
HETATM   55  H5  UNL     1       8.746   0.212   3.246  1.00  0.00           H  
HETATM   56  H6  UNL     1       9.166   1.969   3.614  1.00  0.00           H  
HETATM   57  H7  UNL     1       6.739   1.522   3.944  1.00  0.00           H  
HETATM   58  H8  UNL     1       6.759  -0.513   2.373  1.00  0.00           H  
HETATM   59  H9  UNL     1       6.975   0.620   1.006  1.00  0.00           H  
HETATM   60  H10 UNL     1       4.657   1.531   2.414  1.00  0.00           H  
HETATM   61  H11 UNL     1       5.912  -1.497   0.798  1.00  0.00           H  
HETATM   62  H12 UNL     1       4.491  -3.131  -0.412  1.00  0.00           H  
HETATM   63  H13 UNL     1       0.300  -1.787  -1.475  1.00  0.00           H  
HETATM   64  H14 UNL     1       0.465  -4.819  -1.862  1.00  0.00           H  
HETATM   65  H15 UNL     1      -1.885  -4.872  -2.356  1.00  0.00           H  
HETATM   66  H16 UNL     1      -1.653  -4.092  -0.751  1.00  0.00           H  
HETATM   67  H17 UNL     1      -2.213  -2.566  -3.377  1.00  0.00           H  
HETATM   68  H18 UNL     1      -1.896  -1.911  -1.748  1.00  0.00           H  
HETATM   69  H19 UNL     1      -4.692  -1.624  -3.236  1.00  0.00           H  
HETATM   70  H20 UNL     1      -6.067  -3.066  -1.049  1.00  0.00           H  
HETATM   71  H21 UNL     1      -7.092  -1.440  -3.508  1.00  0.00           H  
HETATM   72  H22 UNL     1      -8.140  -1.873  -2.165  1.00  0.00           H  
HETATM   73  H23 UNL     1      -5.780   0.078  -2.191  1.00  0.00           H  
HETATM   74  H24 UNL     1      -7.499   0.506  -2.137  1.00  0.00           H  
HETATM   75  H25 UNL     1      -6.567   1.823  -0.126  1.00  0.00           H  
HETATM   76  H26 UNL     1      -6.336  -0.039   2.181  1.00  0.00           H  
HETATM   77  H27 UNL     1      -4.702   1.883   2.112  1.00  0.00           H  
HETATM   78  H28 UNL     1      -5.760   1.894   3.516  1.00  0.00           H  
HETATM   79  H29 UNL     1      -7.229   3.580   2.447  1.00  0.00           H  
HETATM   80  H30 UNL     1      -6.272   3.507   0.935  1.00  0.00           H  
HETATM   81  H31 UNL     1      -6.091   6.031   1.476  1.00  0.00           H  
HETATM   82  H32 UNL     1      -9.196   0.722   3.858  1.00  0.00           H  
HETATM   83  H33 UNL     1      -8.072  -5.374  -2.541  1.00  0.00           H  
HETATM   84  H34 UNL     1       0.162  -5.166  -5.133  1.00  0.00           H  
HETATM   85  H35 UNL     1       1.066  -0.715   0.380  1.00  0.00           H  
HETATM   86  H36 UNL     1       2.497   0.891   1.587  1.00  0.00           H  
HETATM   87  H37 UNL     1       6.143   3.491   2.762  1.00  0.00           H  
CONECT    1    2   51   52
CONECT    2    3    3    8
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   50
CONECT    7    8    9
CONECT    8   53
CONECT    9   10   54
CONECT   10   11   55   56
CONECT   11   12   50   57
CONECT   12   13   58   59
CONECT   13   14   60
CONECT   14   15   15   49
CONECT   15   16   61
CONECT   16   17   17   62
CONECT   17   18   48
CONECT   18   19   19   20
CONECT   20   21   63
CONECT   21   22   45   64
CONECT   22   23   65   66
CONECT   23   24   67   68
CONECT   24   25   25   26
CONECT   26   27   69
CONECT   27   28   42   70
CONECT   28   29   71   72
CONECT   29   30   73   74
CONECT   30   31   31   32
CONECT   32   33   75
CONECT   33   34   39   76
CONECT   34   35   77   78
CONECT   35   36   79   80
CONECT   36   37   37   38
CONECT   38   81
CONECT   39   40   40   41
CONECT   41   82
CONECT   42   43   43   44
CONECT   44   83
CONECT   45   46   46   47
CONECT   47   84
CONECT   48   49   49   85
CONECT   49   86
CONECT   50   87
END

HMDB0012290
     RDKit          3D
Tetrahydropteroyltri-L-glutamic acid
 87 89  0  0  0  0  0  0  0  0999 V2000
   10.2764    4.9363   -1.5513 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4231    4.4174   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576    5.1324   -0.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314    4.6735    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5272    5.3195    1.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    3.4444    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540    2.7344    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6771    3.2037    0.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001    1.4524    1.5616 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350    1.2863    2.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508    1.5680    2.9014 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5154    0.4969    2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    0.7007    1.9509 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609   -0.2193    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331   -1.3431    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231   -2.2495    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -2.0470   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -3.0448   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -4.2263   -0.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -2.7646   -1.4830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -3.8680   -2.1270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4863   -3.9721   -1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -2.7942   -2.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094   -3.0711   -1.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698   -3.9480   -1.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745   -2.3616   -2.5083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1347   -2.6921   -2.0670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0643   -1.6003   -2.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7653   -0.2637   -1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7733   -0.3305   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8821   -1.4089    0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6491    0.9321    0.3774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6354    0.9718    1.8357 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
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 48 85  1  0
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 50 87  1  0
M  END

Synonyms

Not Available

Molecular Formula

C₂₉H₃₇N₉O₁₂

Average Mass

703.6572

Monoisotopic Mass

703.256167693

IUPAC Name

(2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid

Traditional Name

(2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=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)N2)N1

InChI Identifier

InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/t15-,16-,17-,18-/m0/s1

InChI Key

RXWVHRYZTWZATH-XSLAGTTESA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.36 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-4.3	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.59	ChemAxon
pKa (Strongest Basic)	3.12	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	340.07 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	177.56 m³·mol⁻¹	ChemAxon
Polarizability	69.1 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

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191831	Methionine synthase	Unknown	Q99707	Homo_sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	166	Human ; Human feces; Human feces; pleural fluid plaque; bal; Pig ; River trout ; Turkey ; Chicken	Unknown
Bacteria	Firmicutes	61	Human feces; Human ; Cattle
Bacteria	Aquificae	1
Bacteria	Actinobacteria	20	Human ; Human feces; Cattle
Eukaryota/Fungi	Ascomycota	4	Human feces	Unknown
Bacteria/NULL	Proteobacteria	2	Human ; Human feces; Human feces; pleural fluid plaque; bal; Pig ; River trout ; Turkey ; Chicken	Unknown
Bacteria	Bacteroidetes	3
Bacteria	Chloroflexi	1
Bacteria	Cyanobacteria	3
Bacteria	Thermotogae	3
Bacteria	Nitrospirae	1

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for tetrahydropteroyltri-L-glutamate (MMDBc0031150)

MOL for #<Metabolite:0x00007f1240aeacc8>

3D MOL for #<Metabolite:0x00007f1240aeacc8>

3D SDF for #<Metabolite:0x00007f1240aeacc8>

3D-SDF for #<Metabolite:0x00007f1240aeacc8>

PDB for #<Metabolite:0x00007f1240aeacc8>

3D PDB for #<Metabolite:0x00007f1240aeacc8>

SMILES for #<Metabolite:0x00007f1240aeacc8>

INCHI for #<Metabolite:0x00007f1240aeacc8>

Structure for #<Metabolite:0x00007f1240aeacc8>

3D Structure for #<Metabolite:0x00007f1240aeacc8>