MiMeDB: Showing metabocard for Tetrahydrofolyl-[Glu](2) (MMDBc0030447)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 00:08:39 UTC

Update Date

2022-08-31 17:51:19 UTC

Metabolite ID

MMDBc0030447

Metabolite Identification

Common Name

Tetrahydrofolyl-[Glu](2)

Description

Tetrahydrofolyl-[Glu](n) is involved in the folate biosynthesis pathway. Tetrahydrofolyl-[Glu](n) can be reversibly converted into Tetrahydrofolyl-[Glu](2) by folylpolyglutamate synthase [EC:6.3.2.17]. Tetrahydrofolyl-[Glu](n) can be irreversibly converted into tetrahydrofolate by gamma-glutamyl hydrolase [EC:3.4.19.9].

Structure

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


  Mrv0541 02231220522D          

 41 43  0  0  0  0            999 V2000
   -5.4080    1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206    0.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6920    2.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1282    2.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7089    0.5139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1282    0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    1.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8443    1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    0.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8443    0.9266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1282   -0.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5519    2.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684    0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650    0.9140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    0.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287    0.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372   -0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170    0.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212   -0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -0.3327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -1.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226   -0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -0.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184   -1.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -1.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -1.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665   -0.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740   -0.7413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580    0.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145   -1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656    0.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935    0.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7305   -1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432   -2.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4423   -1.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 19 20  1  0  0  0  0
M  END

HMDB0006825
     RDKit          3D
Tetrahydrofolyl-[Glu](2)
 71 73  0  0  0  0  0  0  0  0999 V2000
   10.1417    2.4855   -0.5841 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1498    1.8087    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    2.4790    0.9888 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3863    1.8279    1.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2633    0.4662    1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0983   -0.2262    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9820   -1.4742    0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275    0.4800    0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751   -0.1977    2.2827 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058    0.4490    3.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002   -0.1721    2.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915    0.0203    1.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911   -0.5168    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -1.3958    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -1.9072    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938   -1.5811   -1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -2.1587   -1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -3.2078   -1.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658   -1.5526   -2.8935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815   -2.0681   -3.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -1.1876   -3.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8830   -1.2676   -1.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396   -0.4624   -1.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7203    0.2369   -2.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4496   -0.4365   -0.0302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5924    0.3501    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1496    1.2508    1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1953    2.1293    2.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7973    3.0498    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3601    3.0562   -0.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8534    3.9044    1.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6215   -0.5983    0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4028   -1.8443    0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8181   -0.1091    1.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179   -1.9432   -5.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329   -1.4444   -5.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056   -2.3475   -6.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -0.7082   -1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -0.1970   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905    1.9463    2.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156    2.4939    2.5868 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1469    2.4846   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6520   -0.0575   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998   -1.2409    2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.2453    4.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    0.4358    3.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -1.2008    2.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    0.5851    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -1.6562    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6928   -3.0807   -3.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -0.1331   -3.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099   -1.5531   -3.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025   -2.3237   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9359   -0.9902    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6616    0.6378    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    1.9478    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7026    2.7574    2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7815    3.5254    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7201   -0.3432    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122   -2.2735   -5.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305   -0.4192   -2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522    0.5015   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376    2.4847    3.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803    2.2258    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8568    3.3600    3.0591 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
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 10 11  1  0
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 13 14  2  0
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 20 35  1  0
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 16 38  1  0
 38 39  2  0
 10 40  1  0
 40 41  1  0
  8  2  1  0
 39 13  1  0
 41  4  1  0
  1 42  1  0
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  8 44  1  0
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 11 47  1  0
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 31 64  1  0
 34 65  1  0
 37 66  1  0
 38 67  1  0
 39 68  1  0
 40 69  1  0
 40 70  1  0
 41 71  1  0
M  END


  Mrv0541 02231220522D          

 41 43  0  0  0  0            999 V2000
   -5.4080    1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206    0.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6920    2.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1282    2.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7089    0.5139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1282    0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    1.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8443    1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    0.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8443    0.9266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1282   -0.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5519    2.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684    0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650    0.9140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    0.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8580    0.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145   -1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656    0.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7432   -2.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4423   -1.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030447

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=NC2=C(NC(CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)CN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)

> <INCHI_KEY>
ZAOGJXDWOQXFBW-UHFFFAOYSA-N

> <FORMULA>
C24H30N8O9

> <MOLECULAR_WEIGHT>
574.5432

> <EXACT_MASS>
574.213574598

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
57.11399533827695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-4.290524407861601

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.519522535908951

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.406415000414595

> <JCHEM_PKA_STRONGEST_BASIC>
4.661484623798026

> <JCHEM_POLAR_SURFACE_AREA>
273.66999999999996

> <JCHEM_REFRACTIVITY>
149.67440000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006825
     RDKit          3D
Tetrahydrofolyl-[Glu](2)
 71 73  0  0  0  0  0  0  0  0999 V2000
   10.1417    2.4855   -0.5841 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1498    1.8087    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    2.4790    0.9888 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3863    1.8279    1.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2633    0.4662    1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0983   -0.2262    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9820   -1.4742    0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275    0.4800    0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751   -0.1977    2.2827 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058    0.4490    3.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002   -0.1721    2.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915    0.0203    1.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911   -0.5168    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -1.3958    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -1.9072    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938   -1.5811   -1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -2.1587   -1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -3.2078   -1.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658   -1.5526   -2.8935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815   -2.0681   -3.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -1.1876   -3.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8830   -1.2676   -1.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396   -0.4624   -1.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7203    0.2369   -2.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4496   -0.4365   -0.0302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5924    0.3501    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1496    1.2508    1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1953    2.1293    2.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7973    3.0498    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3601    3.0562   -0.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8534    3.9044    1.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6215   -0.5983    0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4028   -1.8443    0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8181   -0.1091    1.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179   -1.9432   -5.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329   -1.4444   -5.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056   -2.3475   -6.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -0.7082   -1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -0.1970   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905    1.9463    2.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156    2.4939    2.5868 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1469    2.4846   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9074    3.0163   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6520   -0.0575   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998   -1.2409    2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.2453    4.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    0.4358    3.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -1.2008    2.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    0.5851    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -1.6562    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -2.5947    0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -0.6838   -3.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928   -3.0807   -3.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -0.1331   -3.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099   -1.5531   -3.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025   -2.3237   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813   -0.8833   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9359   -0.9902    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926    0.8712   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6616    0.6378    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    1.9478    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7026    2.7574    2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9365    1.5328    2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7815    3.5254    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7201   -0.3432    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122   -2.2735   -5.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305   -0.4192   -2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522    0.5015   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376    2.4847    3.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803    2.2258    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8568    3.3600    3.0591 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
 26 32  1  0
 32 33  2  0
 32 34  1  0
 20 35  1  0
 35 36  2  0
 35 37  1  0
 16 38  1  0
 38 39  2  0
 10 40  1  0
 40 41  1  0
  8  2  1  0
 39 13  1  0
 41  4  1  0
  1 42  1  0
  1 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  0
 28 63  1  0
 31 64  1  0
 34 65  1  0
 37 66  1  0
 38 67  1  0
 39 68  1  0
 40 69  1  0
 40 70  1  0
 41 71  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0     -10.095   3.278   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.118   1.730   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -8.758   4.041   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0     -11.439   4.041   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      -8.790   0.959   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0     -11.439   0.967   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.438   3.263   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.776   3.278   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.438   1.730   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0     -12.776   1.730   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0     -11.439  -0.574   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0     -14.097   4.041   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -6.101   0.943   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -4.788   1.706   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -3.443   0.936   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.451  -0.598   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.107   1.706   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.123  -1.376   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.778   0.936   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.786  -0.621   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.542  -1.384   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       1.895  -0.621   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       0.542  -2.933   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.216  -1.399   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.560  -0.629   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.208  -2.948   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.897  -1.407   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.879  -3.711   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.537  -3.719   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.217  -0.629   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       8.538  -1.384   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0       7.202   0.904   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.875  -0.598   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.219  -1.368   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.859   0.943   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.227  -2.909   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.522   1.698   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      11.188   1.722   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.564  -3.664   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.587  -5.205   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.892  -2.885   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10   11                                                  
CONECT    7    3    9                                                       
CONECT    8    4   12   10                                                  
CONECT    9    5   13    7                                                  
CONECT   10    6    8                                                       
CONECT   11    6                                                            
CONECT   12    8                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   20                                                       
CONECT   20   18   21   19                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   24                                                       
CONECT   23   21                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24   27                                                       
CONECT   26   24   28   29                                                  
CONECT   27   25   30                                                       
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30   33                                                       
CONECT   32   30                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33   36                                                       
CONECT   35   33   37   38                                                  
CONECT   36   34   39                                                       
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

COMPND    HMDB0006825
HETATM    1  N1  UNL     1      10.142   2.486  -0.584  1.00  0.00           N  
HETATM    2  C1  UNL     1       9.150   1.809   0.154  1.00  0.00           C  
HETATM    3  N2  UNL     1       8.342   2.479   0.989  1.00  0.00           N  
HETATM    4  C2  UNL     1       7.386   1.828   1.699  1.00  0.00           C  
HETATM    5  C3  UNL     1       7.263   0.466   1.546  1.00  0.00           C  
HETATM    6  C4  UNL     1       8.098  -0.226   0.683  1.00  0.00           C  
HETATM    7  O1  UNL     1       7.982  -1.474   0.547  1.00  0.00           O  
HETATM    8  N3  UNL     1       9.027   0.480   0.007  1.00  0.00           N  
HETATM    9  N4  UNL     1       6.275  -0.198   2.283  1.00  0.00           N  
HETATM   10  C5  UNL     1       5.206   0.449   3.013  1.00  0.00           C  
HETATM   11  C6  UNL     1       3.900  -0.172   2.554  1.00  0.00           C  
HETATM   12  N5  UNL     1       3.691   0.020   1.138  1.00  0.00           N  
HETATM   13  C7  UNL     1       2.591  -0.517   0.424  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.695  -1.396   1.013  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.631  -1.907   0.307  1.00  0.00           C  
HETATM   16  C10 UNL     1       0.394  -1.581  -1.011  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.747  -2.159  -1.718  1.00  0.00           C  
HETATM   18  O2  UNL     1      -1.320  -3.208  -1.323  1.00  0.00           O  
HETATM   19  N6  UNL     1      -1.266  -1.553  -2.894  1.00  0.00           N  
HETATM   20  C12 UNL     1      -2.382  -2.068  -3.632  1.00  0.00           C  
HETATM   21  C13 UNL     1      -3.619  -1.188  -3.313  1.00  0.00           C  
HETATM   22  C14 UNL     1      -3.883  -1.268  -1.818  1.00  0.00           C  
HETATM   23  C15 UNL     1      -5.040  -0.462  -1.389  1.00  0.00           C  
HETATM   24  O3  UNL     1      -5.720   0.237  -2.183  1.00  0.00           O  
HETATM   25  N7  UNL     1      -5.450  -0.436  -0.030  1.00  0.00           N  
HETATM   26  C16 UNL     1      -6.592   0.350   0.446  1.00  0.00           C  
HETATM   27  C17 UNL     1      -6.150   1.251   1.540  1.00  0.00           C  
HETATM   28  C18 UNL     1      -7.195   2.129   2.143  1.00  0.00           C  
HETATM   29  C19 UNL     1      -7.797   3.050   1.150  1.00  0.00           C  
HETATM   30  O4  UNL     1      -7.360   3.056  -0.017  1.00  0.00           O  
HETATM   31  O5  UNL     1      -8.853   3.904   1.539  1.00  0.00           O  
HETATM   32  C20 UNL     1      -7.621  -0.598   0.968  1.00  0.00           C  
HETATM   33  O6  UNL     1      -7.403  -1.844   0.974  1.00  0.00           O  
HETATM   34  O7  UNL     1      -8.818  -0.109   1.444  1.00  0.00           O  
HETATM   35  C21 UNL     1      -2.118  -1.943  -5.071  1.00  0.00           C  
HETATM   36  O8  UNL     1      -1.033  -1.444  -5.457  1.00  0.00           O  
HETATM   37  O9  UNL     1      -3.006  -2.348  -6.067  1.00  0.00           O  
HETATM   38  C22 UNL     1       1.275  -0.708  -1.611  1.00  0.00           C  
HETATM   39  C23 UNL     1       2.344  -0.197  -0.897  1.00  0.00           C  
HETATM   40  C24 UNL     1       5.190   1.946   2.798  1.00  0.00           C  
HETATM   41  N8  UNL     1       6.516   2.494   2.587  1.00  0.00           N  
HETATM   42  H1  UNL     1      11.147   2.485  -0.283  1.00  0.00           H  
HETATM   43  H2  UNL     1       9.907   3.016  -1.471  1.00  0.00           H  
HETATM   44  H3  UNL     1       9.652  -0.058  -0.641  1.00  0.00           H  
HETATM   45  H4  UNL     1       6.300  -1.241   2.316  1.00  0.00           H  
HETATM   46  H5  UNL     1       5.336   0.245   4.088  1.00  0.00           H  
HETATM   47  H6  UNL     1       3.101   0.436   3.081  1.00  0.00           H  
HETATM   48  H7  UNL     1       3.772  -1.201   2.900  1.00  0.00           H  
HETATM   49  H8  UNL     1       4.390   0.585   0.614  1.00  0.00           H  
HETATM   50  H9  UNL     1       1.879  -1.656   2.058  1.00  0.00           H  
HETATM   51  H10 UNL     1      -0.065  -2.595   0.779  1.00  0.00           H  
HETATM   52  H11 UNL     1      -0.808  -0.684  -3.241  1.00  0.00           H  
HETATM   53  H12 UNL     1      -2.693  -3.081  -3.295  1.00  0.00           H  
HETATM   54  H13 UNL     1      -3.404  -0.133  -3.558  1.00  0.00           H  
HETATM   55  H14 UNL     1      -4.510  -1.553  -3.855  1.00  0.00           H  
HETATM   56  H15 UNL     1      -4.003  -2.324  -1.498  1.00  0.00           H  
HETATM   57  H16 UNL     1      -2.981  -0.883  -1.316  1.00  0.00           H  
HETATM   58  H17 UNL     1      -4.936  -0.990   0.680  1.00  0.00           H  
HETATM   59  H18 UNL     1      -6.993   0.871  -0.421  1.00  0.00           H  
HETATM   60  H19 UNL     1      -5.662   0.638   2.353  1.00  0.00           H  
HETATM   61  H20 UNL     1      -5.362   1.948   1.105  1.00  0.00           H  
HETATM   62  H21 UNL     1      -6.703   2.757   2.969  1.00  0.00           H  
HETATM   63  H22 UNL     1      -7.937   1.533   2.712  1.00  0.00           H  
HETATM   64  H23 UNL     1      -9.781   3.525   1.327  1.00  0.00           H  
HETATM   65  H24 UNL     1      -9.720  -0.343   1.049  1.00  0.00           H  
HETATM   66  H25 UNL     1      -4.012  -2.273  -5.974  1.00  0.00           H  
HETATM   67  H26 UNL     1       1.130  -0.419  -2.651  1.00  0.00           H  
HETATM   68  H27 UNL     1       3.052   0.502  -1.369  1.00  0.00           H  
HETATM   69  H28 UNL     1       4.738   2.485   3.658  1.00  0.00           H  
HETATM   70  H29 UNL     1       4.580   2.226   1.898  1.00  0.00           H  
HETATM   71  H30 UNL     1       6.857   3.360   3.059  1.00  0.00           H  
CONECT    1    2   42   43
CONECT    2    3    3    8
CONECT    3    4
CONECT    4    5    5   41
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    8   44
CONECT    9   10   45
CONECT   10   11   40   46
CONECT   11   12   47   48
CONECT   12   13   49
CONECT   13   14   14   39
CONECT   14   15   50
CONECT   15   16   16   51
CONECT   16   17   38
CONECT   17   18   18   19
CONECT   19   20   52
CONECT   20   21   35   53
CONECT   21   22   54   55
CONECT   22   23   56   57
CONECT   23   24   24   25
CONECT   25   26   58
CONECT   26   27   32   59
CONECT   27   28   60   61
CONECT   28   29   62   63
CONECT   29   30   30   31
CONECT   31   64
CONECT   32   33   33   34
CONECT   34   65
CONECT   35   36   36   37
CONECT   37   66
CONECT   38   39   39   67
CONECT   39   68
CONECT   40   41   69   70
CONECT   41   71
END

HMDB0006825
     RDKit          3D
Tetrahydrofolyl-[Glu](2)
 71 73  0  0  0  0  0  0  0  0999 V2000
   10.1417    2.4855   -0.5841 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1498    1.8087    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    2.4790    0.9888 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3863    1.8279    1.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2633    0.4662    1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0983   -0.2262    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9820   -1.4742    0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275    0.4800    0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751   -0.1977    2.2827 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058    0.4490    3.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002   -0.1721    2.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915    0.0203    1.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911   -0.5168    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -1.3958    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -1.9072    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938   -1.5811   -1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -2.1587   -1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -3.2078   -1.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658   -1.5526   -2.8935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815   -2.0681   -3.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -1.1876   -3.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8830   -1.2676   -1.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396   -0.4624   -1.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7203    0.2369   -2.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4496   -0.4365   -0.0302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5924    0.3501    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1496    1.2508    1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1953    2.1293    2.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7973    3.0498    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3601    3.0562   -0.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8534    3.9044    1.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6215   -0.5983    0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4028   -1.8443    0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8181   -0.1091    1.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179   -1.9432   -5.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329   -1.4444   -5.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056   -2.3475   -6.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -0.7082   -1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -0.1970   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905    1.9463    2.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156    2.4939    2.5868 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1469    2.4846   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9074    3.0163   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6520   -0.0575   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998   -1.2409    2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.2453    4.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    0.4358    3.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -1.2008    2.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    0.5851    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -1.6562    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -2.5947    0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -0.6838   -3.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928   -3.0807   -3.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -0.1331   -3.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099   -1.5531   -3.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025   -2.3237   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813   -0.8833   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9359   -0.9902    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926    0.8712   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6616    0.6378    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    1.9478    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7026    2.7574    2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9365    1.5328    2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7815    3.5254    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7201   -0.3432    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122   -2.2735   -5.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305   -0.4192   -2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522    0.5015   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376    2.4847    3.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803    2.2258    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8568    3.3600    3.0591 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
 26 32  1  0
 32 33  2  0
 32 34  1  0
 20 35  1  0
 35 36  2  0
 35 37  1  0
 16 38  1  0
 38 39  2  0
 10 40  1  0
 40 41  1  0
  8  2  1  0
 39 13  1  0
 41  4  1  0
  1 42  1  0
  1 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  0
 28 63  1  0
 31 64  1  0
 34 65  1  0
 37 66  1  0
 38 67  1  0
 39 68  1  0
 40 69  1  0
 40 70  1  0
 41 71  1  0
M  END

Synonyms

Value	Source
Tetrahydropteroyldiglutamate	Kegg
(6S)-H4PteGlu2	Kegg
Tetrahydropteroyldiglutamic acid	Generator
Tetrahydrofolyl-[glu](n+1)	HMDB
Tetrahydropteroyl-[gamma-glu]N	HMDB
Tetrahydropteroyl-[gamma-glu]n+1	HMDB
THF-L-Glutamate	HMDB
THF-L-Glutamic acid	HMDB
THF-Polyglutamate	HMDB

Molecular Formula

C₂₄H₃₀N₈O₉

Average Mass

574.5432

Monoisotopic Mass

574.213574598

IUPAC Name

2-{4-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido}pentanedioic acid

Traditional Name

2-{4-[(4-{[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido}pentanedioic acid

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(NC(CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)CN2)C(=O)N1

InChI Identifier

InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)

InChI Key

ZAOGJXDWOQXFBW-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Tetrahydrofolic acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.33 g/L	ALOGPS
logP	-2	ALOGPS
logP	-4.3	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.41	ChemAxon
pKa (Strongest Basic)	4.66	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	273.67 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	149.67 m³·mol⁻¹	ChemAxon
Polarizability	57.11 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0431390000-059fa6b746299ba6e305	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0fdk-6293218000-7e3064684464aa734ccb	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Tetrahydrofolyl-[Glu](2),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a7i-0410190000-7e18aec9e8f122cf92f1	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0921130000-025c9f73d4425eb4ee45	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-1910000000-951a2810a73575ecd649	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05i0-0000090000-ab2a9f7e2194ab306ab6	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06vi-0212290000-f6a40031e0e2a9d446a5	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002g-6942010000-9cf36a2897355a7adb91	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-0150190000-a135ccbc7d7c4f480879	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001j-1944400000-344cf6e23a4c6bde7d83	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-1912000000-c58894420073d0bb7673	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05fr-0100090000-b93be3036b3a76b6c4f8	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zi9-1823390000-091486d46712ad051a2f	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ufu-2901110000-1d7f03af25399d3dd6d0	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

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
MMDBp0192469	Folylpolyglutamate synthase, mitochondrial	Enzyme	Q05932	Homo sapiens
MMDBp0193878	Gamma-glutamyl hydrolase	Enzyme	Q92820	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0007406	L-Glutamic acid	Tetrahydrofolyl-[Glu](2)	Not Available		VMH	30371894

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	173	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	362	Pig ; Human feces; Human ; Human stool; Human subgingival plaque; Cattle ; Human saliva	Metabolic reconstruction
Bacteria	Actinobacteria	117	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human ; Human nasopharyngeal swab; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	116	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	19	Human feces; Human	Metabolic reconstruction
Bacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	2		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	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

HMDB ID

HMDB0006825

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024105

KNApSAcK ID

Not Available

Chemspider ID

390680

KEGG Compound ID

C09332

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

442163

PDB ID

Not Available

ChEBI ID

28624

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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 ]

Showing metabocard for Tetrahydrofolyl-[Glu](2) (MMDBc0030447)

MOL for #<Metabolite:0x00007fece8068858>

3D MOL for #<Metabolite:0x00007fece8068858>

3D SDF for #<Metabolite:0x00007fece8068858>

3D-SDF for #<Metabolite:0x00007fece8068858>

PDB for #<Metabolite:0x00007fece8068858>

3D PDB for #<Metabolite:0x00007fece8068858>

SMILES for #<Metabolite:0x00007fece8068858>

INCHI for #<Metabolite:0x00007fece8068858>

Structure for #<Metabolite:0x00007fece8068858>

3D Structure for #<Metabolite:0x00007fece8068858>