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Showing metabocard for tetrahydropteroyl tri-L-glutamate (HMDB0304498)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 10:14:42 UTC
Update Date2021-09-24 10:14:42 UTC
HMDB IDHMDB0304498
Secondary Accession NumbersNone
Metabolite Identification
Common Nametetrahydropteroyl tri-L-glutamate
Description4-carboxy-4-{[4-carboxy-4-({4-carboxy-4-[(4-{[(2-imino-4-oxido-1,2,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]-1-oxidobutylidene}amino)-1-oxidobutylidene]amino}butanoate belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 4-carboxy-4-{[4-carboxy-4-({4-carboxy-4-[(4-{[(2-imino-4-oxido-1,2,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]-1-oxidobutylidene}amino)-1-oxidobutylidene]amino}butanoate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304498 (tetrahydropteroyl tri-L-glutamate)


  Mrv1533005141513032D          

 50 52  0  0  0  0            999 V2000
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 34 36  1  0  0  0  0
  6 37  2  0  0  0  0
 37 38  1  0  0  0  0
  3 38  2  0  0  0  0
  1 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 39 50  1  0  0  0  0
 41 48  2  0  0  0  0
M  CHG  4  12  -1  22  -1  31  -1  36  -1
M  END
Download

3D MOL for HMDB0304498 (tetrahydropteroyl tri-L-glutamate)

HMDB0304498
     RDKit          3D
tetrahydropteroyl tri-L-glutamate
 83 85  0  0  0  0  0  0  0  0999 V2000
   10.3022    4.0151   -2.8112 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2858    3.0184   -2.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    1.8453   -2.1352 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5386    0.8851   -2.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3434    1.1342   -2.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1761    2.3241   -3.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    2.5340   -4.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1463    3.2634   -3.4599 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3662    0.1125   -2.7396 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558   -1.1941   -2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282   -1.3681   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961   -1.1964   -1.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182   -1.3777    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273   -1.8146    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   -1.9851    2.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -1.7549    2.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970   -1.9619    3.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -2.2163    4.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424   -1.8858    3.4314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -2.0920    4.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -0.8781    5.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849    0.0226    4.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    0.7859    3.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    0.7744    2.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670    1.6333    2.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    2.4481    1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466    2.4227    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399    1.0450    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9074    1.1395   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5288   -0.0178   -0.9170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7789    0.0699   -1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5582   -0.6871   -2.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7722   -0.6761   -3.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4631   -1.4350   -5.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3627   -1.9719   -5.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4135   -1.5752   -6.1106 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.7850   -0.6826   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0161   -0.5560   -1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4358   -1.5174    0.1578 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.7409    3.8514    2.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    4.1834    3.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933    4.7971    1.2446 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.3104   -3.1032    4.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655   -3.4284    3.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -3.7353    5.4998 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.3413   -1.3198    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650   -1.1361    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0135   -1.5407   -1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6882   -0.3500   -1.4097 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3008    3.7321   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0573    5.0005   -3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9678    4.1670   -3.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4347    0.3111   -3.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1696   -1.9655   -2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736   -2.3674   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2496   -0.6277   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855   -0.9332   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944   -2.0217    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613   -2.3261    3.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696   -1.7154    2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267   -2.5951    5.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773   -1.2218    6.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774   -0.3109    5.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488    0.7329    5.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   -0.6103    4.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2012    1.6671    3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388    2.1145    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576    3.0733   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0958    2.8604    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8704    0.5858   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7853    0.4031    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1565   -0.9819   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0910    1.1198   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6603   -0.3210   -3.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4074   -1.7588   -2.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6830   -1.0517   -3.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0028    0.3670   -4.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918   -1.1252    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707   -0.7948   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0438   -2.3401   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720   -1.8298   -2.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2825   -0.3437   -0.5556 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 32 38  1  0
 38 39  2  0
 38 40  1  0
 26 41  1  0
 41 42  2  0
 41 43  1  0
 20 44  1  0
 44 45  2  0
 44 46  1  0
 16 47  1  0
 47 48  2  0
 10 49  1  0
 49 50  1  0
  8  2  1  0
 48 13  1  0
 50  4  1  0
  1 51  1  0
  1 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 14 59  1  0
 15 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 34 77  1  0
 34 78  1  0
 47 79  1  0
 48 80  1  0
 49 81  1  0
 49 82  1  0
 50 83  1  0
M  CHG  4  37  -1  40  -1  43  -1  46  -1
M  END
Download

3D SDF for HMDB0304498 (tetrahydropteroyl tri-L-glutamate)


  Mrv1533005141513032D          

 50 52  0  0  0  0            999 V2000
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  6 37  2  0  0  0  0
 37 38  1  0  0  0  0
  3 38  2  0  0  0  0
  1 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 39 50  1  0  0  0  0
 41 48  2  0  0  0  0
M  CHG  4  12  -1  22  -1  31  -1  36  -1
M  END
> <DATABASE_ID>
HMDB0304498

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(NC(CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)CN2)C(=O)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)/p-4

> <INCHI_KEY>
RXWVHRYZTWZATH-UHFFFAOYSA-J

> <FORMULA>
C29H33N9O12

> <MOLECULAR_WEIGHT>
699.636

> <EXACT_MASS>
699.227061858

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
67.6165733520828

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{4-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxylatobutanamido}-4-carboxylatobutanamido)pentanedioate

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-3.9408276735435033

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.5305544044764936

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5706947313962254

> <JCHEM_PKA_STRONGEST_BASIC>
3.1132057643228133

> <JCHEM_POLAR_SURFACE_AREA>
351.3899999999999

> <JCHEM_REFRACTIVITY>
221.1106

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{4-[(4-{[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxylatobutanamido}-4-carboxylatobutanamido)pentanedioate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304498 (tetrahydropteroyl tri-L-glutamate)

HMDB0304498
     RDKit          3D
tetrahydropteroyl tri-L-glutamate
 83 85  0  0  0  0  0  0  0  0999 V2000
   10.3022    4.0151   -2.8112 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2858    3.0184   -2.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    1.8453   -2.1352 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5386    0.8851   -2.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3434    1.1342   -2.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1761    2.3241   -3.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    2.5340   -4.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1463    3.2634   -3.4599 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3662    0.1125   -2.7396 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558   -1.1941   -2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282   -1.3681   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961   -1.1964   -1.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182   -1.3777    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273   -1.8146    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   -1.9851    2.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -1.7549    2.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970   -1.9619    3.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -2.2163    4.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424   -1.8858    3.4314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -2.0920    4.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -0.8781    5.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849    0.0226    4.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    0.7859    3.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    0.7744    2.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670    1.6333    2.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    2.4481    1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466    2.4227    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399    1.0450    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9074    1.1395   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4185    2.2595   -0.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5288   -0.0178   -0.9170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7789    0.0699   -1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5582   -0.6871   -2.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7722   -0.6761   -3.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4631   -1.4350   -5.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3627   -1.9719   -5.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4135   -1.5752   -6.1106 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.7850   -0.6826   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0161   -0.5560   -1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4358   -1.5174    0.1578 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.7409    3.8514    2.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    4.1834    3.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933    4.7971    1.2446 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.3104   -3.1032    4.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655   -3.4284    3.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -3.7353    5.4998 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.3413   -1.3198    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650   -1.1361    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0135   -1.5407   -1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6882   -0.3500   -1.4097 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3008    3.7321   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0573    5.0005   -3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9678    4.1670   -3.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4347    0.3111   -3.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1696   -1.9655   -2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736   -2.3674   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2496   -0.6277   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855   -0.9332   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944   -2.0217    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613   -2.3261    3.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696   -1.7154    2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267   -2.5951    5.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773   -1.2218    6.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774   -0.3109    5.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488    0.7329    5.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   -0.6103    4.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2012    1.6671    3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388    2.1145    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576    3.0733   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0958    2.8604    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8704    0.5858   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7853    0.4031    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1565   -0.9819   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0910    1.1198   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6603   -0.3210   -3.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4074   -1.7588   -2.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6830   -1.0517   -3.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0028    0.3670   -4.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918   -1.1252    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707   -0.7948   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0438   -2.3401   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720   -1.8298   -2.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2825   -0.3437   -0.5556 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 32 38  1  0
 38 39  2  0
 38 40  1  0
 26 41  1  0
 41 42  2  0
 41 43  1  0
 20 44  1  0
 44 45  2  0
 44 46  1  0
 16 47  1  0
 47 48  2  0
 10 49  1  0
 49 50  1  0
  8  2  1  0
 48 13  1  0
 50  4  1  0
  1 51  1  0
  1 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 14 59  1  0
 15 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 34 77  1  0
 34 78  1  0
 47 79  1  0
 48 80  1  0
 49 81  1  0
 49 82  1  0
 50 83  1  0
M  CHG  4  37  -1  40  -1  43  -1  46  -1
M  END
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PDB for HMDB0304498 (tetrahydropteroyl tri-L-glutamate)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.001 -14.630   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       2.667 -12.320   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       9.336 -11.550   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O-1
HETATM   23  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      16.004 -12.320   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      18.672  -9.240   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O-1
HETATM   32  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      22.673 -11.550   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      21.339 -13.860   0.000  0.00  0.00           O-1
HETATM   37  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      -5.335 -18.480   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.335 -21.560   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0      -8.002 -21.560   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0     -10.669 -21.560   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      -9.336 -19.250   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      -8.002 -16.940   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
CONECT    1    2   39                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   37                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   28   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37    6   38                                                       
CONECT   38   37    3                                                       
CONECT   39    1   40   50                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   41                                                  
CONECT   49   48   50                                                       
CONECT   50   49   39                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END
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3D PDB for HMDB0304498 (tetrahydropteroyl tri-L-glutamate)

COMPND    HMDB0304498
HETATM    1  N1  UNL     1      10.302   4.015  -2.811  1.00  0.00           N  
HETATM    2  C1  UNL     1       9.286   3.018  -2.799  1.00  0.00           C  
HETATM    3  N2  UNL     1       9.461   1.845  -2.135  1.00  0.00           N  
HETATM    4  C2  UNL     1       8.539   0.885  -2.096  1.00  0.00           C  
HETATM    5  C3  UNL     1       7.343   1.134  -2.784  1.00  0.00           C  
HETATM    6  C4  UNL     1       7.176   2.324  -3.453  1.00  0.00           C  
HETATM    7  O1  UNL     1       6.083   2.534  -4.074  1.00  0.00           O  
HETATM    8  N3  UNL     1       8.146   3.263  -3.460  1.00  0.00           N  
HETATM    9  N4  UNL     1       6.366   0.112  -2.740  1.00  0.00           N  
HETATM   10  C5  UNL     1       6.556  -1.194  -2.153  1.00  0.00           C  
HETATM   11  C6  UNL     1       5.828  -1.368  -0.860  1.00  0.00           C  
HETATM   12  N5  UNL     1       4.396  -1.196  -1.000  1.00  0.00           N  
HETATM   13  C7  UNL     1       3.518  -1.378   0.096  1.00  0.00           C  
HETATM   14  C8  UNL     1       4.027  -1.815   1.326  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.179  -1.985   2.376  1.00  0.00           C  
HETATM   16  C10 UNL     1       1.799  -1.755   2.330  1.00  0.00           C  
HETATM   17  C11 UNL     1       0.997  -1.962   3.491  1.00  0.00           C  
HETATM   18  O2  UNL     1       1.534  -2.216   4.593  1.00  0.00           O  
HETATM   19  N6  UNL     1      -0.442  -1.886   3.431  1.00  0.00           N  
HETATM   20  C12 UNL     1      -1.231  -2.092   4.594  1.00  0.00           C  
HETATM   21  C13 UNL     1      -1.769  -0.878   5.266  1.00  0.00           C  
HETATM   22  C14 UNL     1      -2.685   0.023   4.578  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.270   0.786   3.408  1.00  0.00           C  
HETATM   24  O3  UNL     1      -1.148   0.774   2.885  1.00  0.00           O  
HETATM   25  N7  UNL     1      -3.267   1.633   2.812  1.00  0.00           N  
HETATM   26  C16 UNL     1      -3.016   2.448   1.638  1.00  0.00           C  
HETATM   27  C17 UNL     1      -4.247   2.423   0.801  1.00  0.00           C  
HETATM   28  C18 UNL     1      -4.640   1.045   0.358  1.00  0.00           C  
HETATM   29  C19 UNL     1      -5.907   1.139  -0.431  1.00  0.00           C  
HETATM   30  O4  UNL     1      -6.419   2.260  -0.657  1.00  0.00           O  
HETATM   31  N8  UNL     1      -6.529  -0.018  -0.917  1.00  0.00           N  
HETATM   32  C20 UNL     1      -7.779   0.070  -1.682  1.00  0.00           C  
HETATM   33  C21 UNL     1      -7.558  -0.687  -2.970  1.00  0.00           C  
HETATM   34  C22 UNL     1      -8.772  -0.676  -3.873  1.00  0.00           C  
HETATM   35  C23 UNL     1      -8.463  -1.435  -5.091  1.00  0.00           C  
HETATM   36  O5  UNL     1      -7.363  -1.972  -5.256  1.00  0.00           O  
HETATM   37  O6  UNL     1      -9.413  -1.575  -6.111  1.00  0.00           O1-
HETATM   38  C24 UNL     1      -8.785  -0.683  -0.875  1.00  0.00           C  
HETATM   39  O7  UNL     1     -10.016  -0.556  -1.142  1.00  0.00           O  
HETATM   40  O8  UNL     1      -8.436  -1.517   0.158  1.00  0.00           O1-
HETATM   41  C25 UNL     1      -2.741   3.851   2.087  1.00  0.00           C  
HETATM   42  O9  UNL     1      -3.015   4.183   3.264  1.00  0.00           O  
HETATM   43  O10 UNL     1      -2.193   4.797   1.245  1.00  0.00           O1-
HETATM   44  C26 UNL     1      -2.310  -3.103   4.379  1.00  0.00           C  
HETATM   45  O11 UNL     1      -2.765  -3.428   3.261  1.00  0.00           O  
HETATM   46  O12 UNL     1      -2.857  -3.735   5.500  1.00  0.00           O1-
HETATM   47  C27 UNL     1       1.341  -1.320   1.082  1.00  0.00           C  
HETATM   48  C28 UNL     1       2.165  -1.136   0.001  1.00  0.00           C  
HETATM   49  C29 UNL     1       8.014  -1.541  -1.927  1.00  0.00           C  
HETATM   50  N9  UNL     1       8.688  -0.350  -1.410  1.00  0.00           N  
HETATM   51  H1  UNL     1      11.301   3.732  -2.575  1.00  0.00           H  
HETATM   52  H2  UNL     1      10.057   5.001  -3.049  1.00  0.00           H  
HETATM   53  H3  UNL     1       7.968   4.167  -3.990  1.00  0.00           H  
HETATM   54  H4  UNL     1       5.435   0.311  -3.160  1.00  0.00           H  
HETATM   55  H5  UNL     1       6.170  -1.966  -2.869  1.00  0.00           H  
HETATM   56  H6  UNL     1       6.074  -2.367  -0.451  1.00  0.00           H  
HETATM   57  H7  UNL     1       6.250  -0.628  -0.119  1.00  0.00           H  
HETATM   58  H8  UNL     1       3.985  -0.933  -1.920  1.00  0.00           H  
HETATM   59  H9  UNL     1       5.094  -2.022   1.457  1.00  0.00           H  
HETATM   60  H10 UNL     1       3.561  -2.326   3.352  1.00  0.00           H  
HETATM   61  H11 UNL     1      -0.870  -1.715   2.515  1.00  0.00           H  
HETATM   62  H12 UNL     1      -0.527  -2.595   5.351  1.00  0.00           H  
HETATM   63  H13 UNL     1      -2.277  -1.222   6.242  1.00  0.00           H  
HETATM   64  H14 UNL     1      -0.877  -0.311   5.704  1.00  0.00           H  
HETATM   65  H15 UNL     1      -3.149   0.733   5.355  1.00  0.00           H  
HETATM   66  H16 UNL     1      -3.613  -0.610   4.311  1.00  0.00           H  
HETATM   67  H17 UNL     1      -4.201   1.667   3.234  1.00  0.00           H  
HETATM   68  H18 UNL     1      -2.139   2.115   1.088  1.00  0.00           H  
HETATM   69  H19 UNL     1      -4.058   3.073  -0.097  1.00  0.00           H  
HETATM   70  H20 UNL     1      -5.096   2.860   1.383  1.00  0.00           H  
HETATM   71  H21 UNL     1      -3.870   0.586  -0.281  1.00  0.00           H  
HETATM   72  H22 UNL     1      -4.785   0.403   1.252  1.00  0.00           H  
HETATM   73  H23 UNL     1      -6.157  -0.982  -0.771  1.00  0.00           H  
HETATM   74  H24 UNL     1      -8.091   1.120  -1.831  1.00  0.00           H  
HETATM   75  H25 UNL     1      -6.660  -0.321  -3.504  1.00  0.00           H  
HETATM   76  H26 UNL     1      -7.407  -1.759  -2.670  1.00  0.00           H  
HETATM   77  H27 UNL     1      -9.683  -1.052  -3.382  1.00  0.00           H  
HETATM   78  H28 UNL     1      -9.003   0.367  -4.207  1.00  0.00           H  
HETATM   79  H29 UNL     1       0.292  -1.125   0.995  1.00  0.00           H  
HETATM   80  H30 UNL     1       1.771  -0.795  -0.963  1.00  0.00           H  
HETATM   81  H31 UNL     1       8.044  -2.340  -1.166  1.00  0.00           H  
HETATM   82  H32 UNL     1       8.472  -1.830  -2.886  1.00  0.00           H  
HETATM   83  H33 UNL     1       9.282  -0.344  -0.556  1.00  0.00           H  
CONECT    1    2   51   52
CONECT    2    3    3    8
CONECT    3    4
CONECT    4    5    5   50
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    8   53
CONECT    9   10   54
CONECT   10   11   49   55
CONECT   11   12   56   57
CONECT   12   13   58
CONECT   13   14   14   48
CONECT   14   15   59
CONECT   15   16   16   60
CONECT   16   17   47
CONECT   17   18   18   19
CONECT   19   20   61
CONECT   20   21   44   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   24   25
CONECT   25   26   67
CONECT   26   27   41   68
CONECT   27   28   69   70
CONECT   28   29   71   72
CONECT   29   30   30   31
CONECT   31   32   73
CONECT   32   33   38   74
CONECT   33   34   75   76
CONECT   34   35   77   78
CONECT   35   36   36   37
CONECT   38   39   39   40
CONECT   41   42   42   43
CONECT   44   45   45   46
CONECT   47   48   48   79
CONECT   48   80
CONECT   49   50   81   82
CONECT   50   83
END
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SMILES for HMDB0304498 (tetrahydropteroyl tri-L-glutamate)

NC1=NC2=C(NC(CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)CN2)C(=O)N1
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INCHI for HMDB0304498 (tetrahydropteroyl tri-L-glutamate)

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)/p-4
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Carboxy-4-{[4-carboxy-4-({4-carboxy-4-[(4-{[(2-imino-4-oxido-1,2,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]-1-oxidobutylidene}amino)-1-oxidobutylidene]amino}butanoic acidGenerator
Tetrahydropteroyl tri-L-glutamic acidGenerator
Chemical FormulaC29H33N9O12
Average Molecular Weight699.636
Monoisotopic Molecular Weight699.227061858
IUPAC Name2-(4-{4-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxylatobutanamido}-4-carboxylatobutanamido)pentanedioate
Traditional Name2-(4-{4-[(4-{[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxylatobutanamido}-4-carboxylatobutanamido)pentanedioate
CAS Registry NumberNot Available
SMILES
NC1=NC2=C(NC(CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)CN2)C(=O)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)/p-4
InChI KeyRXWVHRYZTWZATH-UHFFFAOYSA-J
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGlutamic acid and derivatives
Alternative Parents
Substituents
  • Glutamic acid or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Hippuric acid
  • Hippuric acid or derivatives
  • Pterin
  • Aminobenzamide
  • Aminobenzoic acid or derivatives
  • Pteridine
  • Benzamide
  • Benzoic acid or derivatives
  • Aniline or substituted anilines
  • Benzoyl
  • Phenylalkylamine
  • Hydroxypyrimidine
  • Secondary aliphatic/aromatic amine
  • Benzenoid
  • Pyrimidine
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Heteroaromatic compound
  • Amino acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid
  • Secondary amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.28ALOGPS
logP-3.9ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)2.57ChemAxon
pKa (Strongest Basic)3.11ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area351.39 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity221.11 m³·mol⁻¹ChemAxon
Polarizability67.62 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+237.82132859911
AllCCS[M+H-H2O]+237.58832859911
AllCCS[M+Na]+238.02832859911
AllCCS[M+NH4]+237.98832859911
AllCCS[M-H]-233.85532859911
AllCCS[M+Na-2H]-235.95932859911
AllCCS[M+HCOO]-238.39432859911
DeepCCS[M+H]+241.18630932474
DeepCCS[M-H]-238.08330932474
DeepCCS[M-2H]-272.13830932474
DeepCCS[M+Na]+248.34930932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
tetrahydropteroyl tri-L-glutamate,1TMS,isomer #1C[Si](C)(C)NC1=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)CN2)C(=O)[NH]16417.5Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TMS,isomer #1C[Si](C)(C)NC1=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)CN2)C(=O)[NH]15887.4Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TMS,isomer #1C[Si](C)(C)NC1=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)CN2)C(=O)[NH]111022.6Standard polar33892256
tetrahydropteroyl tri-L-glutamate,1TMS,isomer #2C[Si](C)(C)N1C2=C(N=C(N)[NH]C2=O)NCC1CNC1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C16305.3Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TMS,isomer #2C[Si](C)(C)N1C2=C(N=C(N)[NH]C2=O)NCC1CNC1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C15742.5Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TMS,isomer #2C[Si](C)(C)N1C2=C(N=C(N)[NH]C2=O)NCC1CNC1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C19829.1Standard polar33892256
tetrahydropteroyl tri-L-glutamate,1TMS,isomer #3C[Si](C)(C)N(CC1CNC2=C(N1)C(=O)[NH]C(N)=N2)C1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C16376.8Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TMS,isomer #3C[Si](C)(C)N(CC1CNC2=C(N1)C(=O)[NH]C(N)=N2)C1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C15529.9Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TMS,isomer #3C[Si](C)(C)N(CC1CNC2=C(N1)C(=O)[NH]C(N)=N2)C1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C110192.9Standard polar33892256
tetrahydropteroyl tri-L-glutamate,1TMS,isomer #4C[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)C(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]6290.2Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TMS,isomer #4C[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)C(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]5631.5Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TMS,isomer #4C[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)C(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]10228.3Standard polar33892256
tetrahydropteroyl tri-L-glutamate,1TMS,isomer #5C[Si](C)(C)N(C(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)C(=O)[O-])C(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-]6337.6Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TMS,isomer #5C[Si](C)(C)N(C(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)C(=O)[O-])C(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-]5655.7Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TMS,isomer #5C[Si](C)(C)N(C(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)C(=O)[O-])C(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-]10330.2Standard polar33892256
tetrahydropteroyl tri-L-glutamate,1TMS,isomer #6C[Si](C)(C)N(C(=O)CCC(NC(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)C(=O)[O-])C(=O)[O-])C(CCC(=O)[O-])C(=O)[O-]6352.3Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TMS,isomer #6C[Si](C)(C)N(C(=O)CCC(NC(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)C(=O)[O-])C(=O)[O-])C(CCC(=O)[O-])C(=O)[O-]5655.3Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TMS,isomer #6C[Si](C)(C)N(C(=O)CCC(NC(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)C(=O)[O-])C(=O)[O-])C(CCC(=O)[O-])C(=O)[O-]10332.9Standard polar33892256
tetrahydropteroyl tri-L-glutamate,1TMS,isomer #7C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C2)NC2=C1N=C(N)[NH]C2=O6150.7Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TMS,isomer #7C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C2)NC2=C1N=C(N)[NH]C2=O5689.8Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TMS,isomer #7C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C2)NC2=C1N=C(N)[NH]C2=O9999.4Standard polar33892256
tetrahydropteroyl tri-L-glutamate,1TMS,isomer #8C[Si](C)(C)N1C(N)=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)CN2)C1=O6345.1Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TMS,isomer #8C[Si](C)(C)N1C(N)=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)CN2)C1=O5751.1Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TMS,isomer #8C[Si](C)(C)N1C(N)=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)CN2)C1=O10393.7Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #1C[Si](C)(C)N(C1=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)CN2)C(=O)[NH]1)[Si](C)(C)C6176.2Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #1C[Si](C)(C)N(C1=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)CN2)C(=O)[NH]1)[Si](C)(C)C5848.3Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #1C[Si](C)(C)N(C1=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)CN2)C(=O)[NH]1)[Si](C)(C)C10293.9Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #10C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C2)N([Si](C)(C)C)C2=C1N=C(N)[NH]C2=O6012.2Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #10C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C2)N([Si](C)(C)C)C2=C1N=C(N)[NH]C2=O5657.1Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #10C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C2)N([Si](C)(C)C)C2=C1N=C(N)[NH]C2=O9083.7Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #11C[Si](C)(C)N(CC1CNC2=C(C(=O)[NH]C(N)=N2)N1[Si](C)(C)C)C1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C16106.2Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #11C[Si](C)(C)N(CC1CNC2=C(C(=O)[NH]C(N)=N2)N1[Si](C)(C)C)C1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C15563.8Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #11C[Si](C)(C)N(CC1CNC2=C(C(=O)[NH]C(N)=N2)N1[Si](C)(C)C)C1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C19164.3Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #12C[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(C(=O)[NH]C(N)=N3)N2[Si](C)(C)C)C=C1)C(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]6074.5Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #12C[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(C(=O)[NH]C(N)=N3)N2[Si](C)(C)C)C=C1)C(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]5592.8Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #12C[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(C(=O)[NH]C(N)=N3)N2[Si](C)(C)C)C=C1)C(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]9218.7Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #13C[Si](C)(C)N(C(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(C(=O)[NH]C(N)=N3)N2[Si](C)(C)C)C=C1)C(=O)[O-])C(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-]6112.1Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #13C[Si](C)(C)N(C(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(C(=O)[NH]C(N)=N3)N2[Si](C)(C)C)C=C1)C(=O)[O-])C(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-]5634.1Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #13C[Si](C)(C)N(C(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(C(=O)[NH]C(N)=N3)N2[Si](C)(C)C)C=C1)C(=O)[O-])C(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-]9309.4Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #14C[Si](C)(C)N(C(=O)CCC(NC(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(C(=O)[NH]C(N)=N3)N2[Si](C)(C)C)C=C1)C(=O)[O-])C(=O)[O-])C(CCC(=O)[O-])C(=O)[O-]6133.7Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #14C[Si](C)(C)N(C(=O)CCC(NC(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(C(=O)[NH]C(N)=N3)N2[Si](C)(C)C)C=C1)C(=O)[O-])C(=O)[O-])C(CCC(=O)[O-])C(=O)[O-]5633.2Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #14C[Si](C)(C)N(C(=O)CCC(NC(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(C(=O)[NH]C(N)=N3)N2[Si](C)(C)C)C=C1)C(=O)[O-])C(=O)[O-])C(CCC(=O)[O-])C(=O)[O-]9313.4Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #15C[Si](C)(C)N(CC1CN([Si](C)(C)C)C2=C(N1)C(=O)[NH]C(N)=N2)C1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C16053.2Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #15C[Si](C)(C)N(CC1CN([Si](C)(C)C)C2=C(N1)C(=O)[NH]C(N)=N2)C1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C15595.0Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #15C[Si](C)(C)N(CC1CN([Si](C)(C)C)C2=C(N1)C(=O)[NH]C(N)=N2)C1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C19405.5Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #16C[Si](C)(C)N(CC1CNC2=C(N1)C(=O)N([Si](C)(C)C)C(N)=N2)C1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C16236.0Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #16C[Si](C)(C)N(CC1CNC2=C(N1)C(=O)N([Si](C)(C)C)C(N)=N2)C1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C15511.2Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #16C[Si](C)(C)N(CC1CNC2=C(N1)C(=O)N([Si](C)(C)C)C(N)=N2)C1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C19646.8Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #17C[Si](C)(C)N(CC1CNC2=C(N1)C(=O)[NH]C(N)=N2)C1=CC=C(C(=O)N(C(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C16136.5Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #17C[Si](C)(C)N(CC1CNC2=C(N1)C(=O)[NH]C(N)=N2)C1=CC=C(C(=O)N(C(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C15464.9Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #17C[Si](C)(C)N(CC1CNC2=C(N1)C(=O)[NH]C(N)=N2)C1=CC=C(C(=O)N(C(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C19549.5Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #18C[Si](C)(C)N(CC1CNC2=C(N1)C(=O)[NH]C(N)=N2)C1=CC=C(C(=O)NC(CCC(=O)N(C(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])[Si](C)(C)C)C(=O)[O-])C=C16187.0Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #18C[Si](C)(C)N(CC1CNC2=C(N1)C(=O)[NH]C(N)=N2)C1=CC=C(C(=O)NC(CCC(=O)N(C(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])[Si](C)(C)C)C(=O)[O-])C=C15493.9Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #18C[Si](C)(C)N(CC1CNC2=C(N1)C(=O)[NH]C(N)=N2)C1=CC=C(C(=O)NC(CCC(=O)N(C(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])[Si](C)(C)C)C(=O)[O-])C=C19652.9Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #19C[Si](C)(C)N(CC1CNC2=C(N1)C(=O)[NH]C(N)=N2)C1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C(=O)[O-])C(=O)[O-])C=C16200.0Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #19C[Si](C)(C)N(CC1CNC2=C(N1)C(=O)[NH]C(N)=N2)C1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C(=O)[O-])C(=O)[O-])C=C15493.5Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #19C[Si](C)(C)N(CC1CNC2=C(N1)C(=O)[NH]C(N)=N2)C1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C(=O)[O-])C(=O)[O-])C=C19658.1Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #2C[Si](C)(C)NC1=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)CN2)C(=O)N1[Si](C)(C)C6357.6Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #2C[Si](C)(C)NC1=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)CN2)C(=O)N1[Si](C)(C)C5814.5Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #2C[Si](C)(C)NC1=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)CN2)C(=O)N1[Si](C)(C)C10032.8Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #20C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)N(C(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C2)NC2=C1N=C(N)[NH]C2=O5956.7Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #20C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)N(C(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C2)NC2=C1N=C(N)[NH]C2=O5607.9Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #20C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)N(C(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C2)NC2=C1N=C(N)[NH]C2=O9436.7Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #21C[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)N([Si](C)(C)C)C(N)=N3)C=C1)C(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]6124.4Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #21C[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)N([Si](C)(C)C)C(N)=N3)C=C1)C(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]5597.1Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #21C[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)N([Si](C)(C)C)C(N)=N3)C=C1)C(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]9688.4Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #22C[Si](C)(C)N(C(=O)CCC(C(=O)[O-])N(C(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)[Si](C)(C)C)C(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-]6125.6Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #22C[Si](C)(C)N(C(=O)CCC(C(=O)[O-])N(C(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)[Si](C)(C)C)C(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-]5563.9Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #22C[Si](C)(C)N(C(=O)CCC(C(=O)[O-])N(C(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)[Si](C)(C)C)C(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-]9685.3Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #23C[Si](C)(C)N(C(=O)CCC(NC(=O)CCC(C(=O)[O-])N(C(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)[Si](C)(C)C)C(=O)[O-])C(CCC(=O)[O-])C(=O)[O-]6128.6Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #23C[Si](C)(C)N(C(=O)CCC(NC(=O)CCC(C(=O)[O-])N(C(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)[Si](C)(C)C)C(=O)[O-])C(CCC(=O)[O-])C(=O)[O-]5564.5Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #23C[Si](C)(C)N(C(=O)CCC(NC(=O)CCC(C(=O)[O-])N(C(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)[Si](C)(C)C)C(=O)[O-])C(CCC(=O)[O-])C(=O)[O-]9694.9Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #24C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)N(C(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])[Si](C)(C)C)C(=O)[O-])C=C2)NC2=C1N=C(N)[NH]C2=O5982.0Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #24C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)N(C(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])[Si](C)(C)C)C(=O)[O-])C=C2)NC2=C1N=C(N)[NH]C2=O5631.3Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #24C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)N(C(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])[Si](C)(C)C)C(=O)[O-])C=C2)NC2=C1N=C(N)[NH]C2=O9525.5Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #25C[Si](C)(C)N(C(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)N([Si](C)(C)C)C(N)=N3)C=C1)C(=O)[O-])C(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-]6165.9Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #25C[Si](C)(C)N(C(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)N([Si](C)(C)C)C(N)=N3)C=C1)C(=O)[O-])C(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-]5635.6Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #25C[Si](C)(C)N(C(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)N([Si](C)(C)C)C(N)=N3)C=C1)C(=O)[O-])C(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-]9778.5Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #26C[Si](C)(C)N(C(=O)CCC(C(=O)[O-])N(C(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)C(=O)[O-])[Si](C)(C)C)C(CCC(=O)[O-])C(=O)[O-]6179.2Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #26C[Si](C)(C)N(C(=O)CCC(C(=O)[O-])N(C(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)C(=O)[O-])[Si](C)(C)C)C(CCC(=O)[O-])C(=O)[O-]5590.4Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #26C[Si](C)(C)N(C(=O)CCC(C(=O)[O-])N(C(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)C(=O)[O-])[Si](C)(C)C)C(CCC(=O)[O-])C(=O)[O-]9785.1Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #27C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C(=O)[O-])C(=O)[O-])C=C2)NC2=C1N=C(N)[NH]C2=O5997.5Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #27C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C(=O)[O-])C(=O)[O-])C=C2)NC2=C1N=C(N)[NH]C2=O5630.6Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #27C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C(=O)[O-])C(=O)[O-])C=C2)NC2=C1N=C(N)[NH]C2=O9529.3Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #28C[Si](C)(C)N(C(=O)CCC(NC(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)N([Si](C)(C)C)C(N)=N3)C=C1)C(=O)[O-])C(=O)[O-])C(CCC(=O)[O-])C(=O)[O-]6181.5Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #28C[Si](C)(C)N(C(=O)CCC(NC(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)N([Si](C)(C)C)C(N)=N3)C=C1)C(=O)[O-])C(=O)[O-])C(CCC(=O)[O-])C(=O)[O-]5636.1Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #28C[Si](C)(C)N(C(=O)CCC(NC(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)N([Si](C)(C)C)C(N)=N3)C=C1)C(=O)[O-])C(=O)[O-])C(CCC(=O)[O-])C(=O)[O-]9784.2Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #29C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C2)NC2=C1N=C(N)N([Si](C)(C)C)C2=O6098.7Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #29C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C2)NC2=C1N=C(N)N([Si](C)(C)C)C2=O5665.1Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #29C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C2)NC2=C1N=C(N)N([Si](C)(C)C)C2=O9554.0Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #3C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C(CNC1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C1)CN26237.7Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #3C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C(CNC1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C1)CN25785.6Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #3C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C(CNC1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C1)CN29327.0Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #4C[Si](C)(C)NC1=NC2=C(NC(CN(C3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)[Si](C)(C)C)CN2)C(=O)[NH]16317.9Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #4C[Si](C)(C)NC1=NC2=C(NC(CN(C3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)[Si](C)(C)C)CN2)C(=O)[NH]15653.1Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #4C[Si](C)(C)NC1=NC2=C(NC(CN(C3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)[Si](C)(C)C)CN2)C(=O)[NH]110334.6Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #5C[Si](C)(C)NC1=NC2=C(NC(CNC3=CC=C(C(=O)N(C(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C3)CN2)C(=O)[NH]16211.0Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #5C[Si](C)(C)NC1=NC2=C(NC(CNC3=CC=C(C(=O)N(C(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C3)CN2)C(=O)[NH]15738.0Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #5C[Si](C)(C)NC1=NC2=C(NC(CNC3=CC=C(C(=O)N(C(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C3)CN2)C(=O)[NH]110379.7Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #6C[Si](C)(C)NC1=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)N(C(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])[Si](C)(C)C)C(=O)[O-])C=C3)CN2)C(=O)[NH]16258.0Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #6C[Si](C)(C)NC1=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)N(C(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])[Si](C)(C)C)C(=O)[O-])C=C3)CN2)C(=O)[NH]15760.2Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #6C[Si](C)(C)NC1=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)N(C(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])[Si](C)(C)C)C(=O)[O-])C=C3)CN2)C(=O)[NH]110474.7Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #7C[Si](C)(C)NC1=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C(=O)[O-])C(=O)[O-])C=C3)CN2)C(=O)[NH]16271.8Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #7C[Si](C)(C)NC1=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C(=O)[O-])C(=O)[O-])C=C3)CN2)C(=O)[NH]15760.8Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #7C[Si](C)(C)NC1=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C(=O)[O-])C(=O)[O-])C=C3)CN2)C(=O)[NH]110480.1Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #8C[Si](C)(C)NC1=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)CN2[Si](C)(C)C)C(=O)[NH]16116.0Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #8C[Si](C)(C)NC1=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)CN2[Si](C)(C)C)C(=O)[NH]15787.2Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #8C[Si](C)(C)NC1=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)CN2[Si](C)(C)C)C(=O)[NH]110026.4Standard polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #9C[Si](C)(C)N1C2=C(N=C(N)N([Si](C)(C)C)C2=O)NCC1CNC1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C16184.7Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #9C[Si](C)(C)N1C2=C(N=C(N)N([Si](C)(C)C)C2=O)NCC1CNC1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C15745.2Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,2TMS,isomer #9C[Si](C)(C)N1C2=C(N=C(N)N([Si](C)(C)C)C2=O)NCC1CNC1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C19446.4Standard polar33892256
tetrahydropteroyl tri-L-glutamate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)CN2)C(=O)[NH]16633.8Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)CN2)C(=O)[NH]16053.4Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)CN2)C(=O)[NH]110659.4Standard polar33892256
tetrahydropteroyl tri-L-glutamate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C2=C(N=C(N)[NH]C2=O)NCC1CNC1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C16589.0Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C2=C(N=C(N)[NH]C2=O)NCC1CNC1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C15887.1Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C2=C(N=C(N)[NH]C2=O)NCC1CNC1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C19590.2Standard polar33892256
tetrahydropteroyl tri-L-glutamate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CC1CNC2=C(N1)C(=O)[NH]C(N)=N2)C1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C16585.9Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CC1CNC2=C(N1)C(=O)[NH]C(N)=N2)C1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C15695.2Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CC1CNC2=C(N1)C(=O)[NH]C(N)=N2)C1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C19908.2Standard polar33892256
tetrahydropteroyl tri-L-glutamate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)C(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]6548.7Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)C(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]5802.0Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)C(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]9913.5Standard polar33892256
tetrahydropteroyl tri-L-glutamate,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)C(=O)[O-])C(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-]6583.5Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)C(=O)[O-])C(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-]5820.8Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)C(=O)[O-])C(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-]9990.0Standard polar33892256
tetrahydropteroyl tri-L-glutamate,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=O)CCC(NC(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)C(=O)[O-])C(=O)[O-])C(CCC(=O)[O-])C(=O)[O-]6596.0Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=O)CCC(NC(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)C(=O)[O-])C(=O)[O-])C(CCC(=O)[O-])C(=O)[O-]5821.1Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=O)CCC(NC(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)C(=O)[O-])C(=O)[O-])C(CCC(=O)[O-])C(=O)[O-]9993.3Standard polar33892256
tetrahydropteroyl tri-L-glutamate,1TBDMS,isomer #7CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C2)NC2=C1N=C(N)[NH]C2=O6383.1Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TBDMS,isomer #7CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C2)NC2=C1N=C(N)[NH]C2=O5845.0Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TBDMS,isomer #7CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C2)NC2=C1N=C(N)[NH]C2=O9821.6Standard polar33892256
tetrahydropteroyl tri-L-glutamate,1TBDMS,isomer #8CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)CN2)C1=O6520.5Semi standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TBDMS,isomer #8CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)CN2)C1=O5905.2Standard non polar33892256
tetrahydropteroyl tri-L-glutamate,1TBDMS,isomer #8CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(NC(CNC3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)CN2)C1=O10018.0Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB031195
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available