MiMeDB: Showing metabocard for 5-Formiminotetrahydrofolic acid (MMDBc0047932)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-23 23:16:30 UTC

Update Date

2022-09-01 02:02:15 UTC

Metabolite ID

MMDBc0047932

Metabolite Identification

Common Name

5-Formiminotetrahydrofolic acid

Description

5-Formiminotetrahydrofolic acid is a substrate for Formimidoyltransferase-cyclodeaminase.

Structure

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


  Mrv0541 02231219122D          

 34 36  0  0  0  0            999 V2000
   11.7507  -12.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4659  -12.5196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7507  -13.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0358  -12.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1807  -12.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4659  -11.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4659  -14.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0358  -14.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3207  -12.9322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0358  -11.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1807  -13.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8959  -12.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1807  -11.2883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3207  -13.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6107  -12.9322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6055  -14.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3145  -12.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3145  -11.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0293  -12.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0293  -11.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7445  -12.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7445  -11.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4594  -11.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1744  -11.6947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4594  -10.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8893  -11.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8876  -10.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6029  -11.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5977  -10.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6011  -12.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3349  -11.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6047   -9.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3216   -8.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8968   -8.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  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
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 21 22  1  0  0  0  0
M  END

HMDB0001534
     RDKit          3D
5-Formiminotetrahydrofolic acid
 58 60  0  0  0  0  0  0  0  0999 V2000
    5.6394   -3.4968    1.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463   -2.8614    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806   -1.4882    0.7096 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865   -0.5758   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    0.7756   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480    1.6376   -1.0955 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458    1.2306   -1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    2.1364   -2.9033 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157   -0.0581   -2.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946   -0.9648   -1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5547   -2.2042   -1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.1527    0.7607 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789    0.4670    2.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -1.0579    1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -1.3988    1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543   -0.8573    0.8175 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412   -0.7816    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -0.1327    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -0.0571    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797   -0.6333    1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -0.6326    1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922   -0.9923    2.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203   -0.2642    0.6509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7704    0.1171   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4550    1.4285    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4709    1.8804   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1946    2.3336   -2.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4363    2.4756   -2.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2121    2.6709   -2.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928    0.0992   -1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    0.5954   -2.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1157   -0.5816   -2.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531   -1.3236    2.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -1.3482    1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1082   -3.0585    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094   -3.3757   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029    1.8490   -3.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6696    3.1578   -2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4140   -0.3633   -2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    1.8876    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    0.8029    2.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003    0.6331    2.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079   -1.4706    2.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874   -0.9336    2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -2.4832    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661   -0.4657   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    0.3237   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    0.4734   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8057   -0.2040    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6829   -0.6155   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9397    1.2185    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7319    2.2415    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0837    2.7095   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2954    1.0455   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2908    3.4342   -3.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9622   -1.5771   -2.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591   -1.7761    3.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -1.8956    2.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 24 30  1  0
 30 31  2  0
 30 32  1  0
 20 33  1  0
 33 34  2  0
 14  3  1  0
 34 17  1  0
 10  4  1  0
  1 35  1  0
  2 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 29 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
M  END


  Mrv0541 02231219122D          

 34 36  0  0  0  0            999 V2000
   11.7507  -12.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4659  -12.5196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7507  -13.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0358  -12.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1807  -12.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4659  -11.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4659  -14.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0358  -14.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3207  -12.9322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0358  -11.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1807  -13.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8959  -12.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1807  -11.2883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3207  -13.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6107  -12.9322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6055  -14.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3145  -12.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3145  -11.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0293  -12.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0293  -11.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7445  -12.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7445  -11.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4594  -11.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1744  -11.6947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4594  -10.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8893  -11.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8876  -10.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6029  -11.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5977  -10.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6011  -12.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3349  -11.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6047   -9.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3216   -8.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8968   -8.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  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
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047932

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)

> <INCHI_KEY>
YCWUVLPMLLBDCU-UHFFFAOYSA-N

> <FORMULA>
C20H24N8O6

> <MOLECULAR_WEIGHT>
472.4546

> <EXACT_MASS>
472.18188054

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
47.05771689075006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-3.7565652768720494

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.944706211888484

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.856143553781271

> <JCHEM_PKA_STRONGEST_BASIC>
6.042592508856188

> <JCHEM_POLAR_SURFACE_AREA>
222.32999999999996

> <JCHEM_REFRACTIVITY>
139.53200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001534
     RDKit          3D
5-Formiminotetrahydrofolic acid
 58 60  0  0  0  0  0  0  0  0999 V2000
    5.6394   -3.4968    1.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463   -2.8614    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806   -1.4882    0.7096 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865   -0.5758   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    0.7756   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480    1.6376   -1.0955 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458    1.2306   -1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    2.1364   -2.9033 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157   -0.0581   -2.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946   -0.9648   -1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5547   -2.2042   -1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.1527    0.7607 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789    0.4670    2.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -1.0579    1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -1.3988    1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543   -0.8573    0.8175 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412   -0.7816    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -0.1327    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -0.0571    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797   -0.6333    1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -0.6326    1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922   -0.9923    2.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203   -0.2642    0.6509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7704    0.1171   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4550    1.4285    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4709    1.8804   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1946    2.3336   -2.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4363    2.4756   -2.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2121    2.6709   -2.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928    0.0992   -1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    0.5954   -2.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1157   -0.5816   -2.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531   -1.3236    2.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -1.3482    1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1082   -3.0585    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094   -3.3757   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029    1.8490   -3.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6696    3.1578   -2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4140   -0.3633   -2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    1.8876    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    0.8029    2.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003    0.6331    2.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079   -1.4706    2.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874   -0.9336    2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -2.4832    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661   -0.4657   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    0.3237   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    0.4734   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8057   -0.2040    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6829   -0.6155   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9397    1.2185    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7319    2.2415    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0837    2.7095   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2954    1.0455   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2908    3.4342   -3.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9622   -1.5771   -2.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591   -1.7761    3.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -1.8956    2.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 24 30  1  0
 30 31  2  0
 30 32  1  0
 20 33  1  0
 33 34  2  0
 14  3  1  0
 34 17  1  0
 10  4  1  0
  1 35  1  0
  2 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 29 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  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      21.935 -24.140   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      23.270 -23.370   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      21.935 -25.680   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.600 -23.370   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.604 -24.140   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.270 -21.830   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      23.270 -26.451   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      20.600 -26.451   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      19.265 -24.140   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      20.600 -21.830   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      24.604 -25.680   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.939 -23.370   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      24.604 -21.071   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      19.265 -25.680   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      27.273 -24.140   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      17.930 -26.451   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      28.587 -23.370   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.587 -21.830   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.921 -24.140   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.921 -21.071   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.256 -23.370   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.256 -21.830   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.591 -21.071   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      33.926 -21.830   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      32.591 -19.531   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      35.260 -21.071   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.257 -19.531   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.592 -21.842   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.582 -18.756   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      36.589 -23.384   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      37.958 -21.130   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      36.595 -17.220   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      37.934 -16.458   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      35.274 -16.430   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9   10                                                  
CONECT    5    2   11   12                                                  
CONECT    6    2   13                                                       
CONECT    7    3   11                                                       
CONECT    8    3   14                                                       
CONECT    9    4   14                                                       
CONECT   10    4                                                            
CONECT   11    5    7                                                       
CONECT   12    5   15                                                       
CONECT   13    6                                                            
CONECT   14    8   16    9                                                  
CONECT   15   12   17                                                       
CONECT   16   14                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   22                                                       
CONECT   22   20   23   21                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   26                                                       
CONECT   25   23                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26   29                                                       
CONECT   28   26   30   31                                                  
CONECT   29   27   32                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0001534
HETATM    1  N1  UNL     1       5.639  -3.497   1.253  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.846  -2.861   0.413  1.00  0.00           C  
HETATM    3  N2  UNL     1       4.681  -1.488   0.710  1.00  0.00           N  
HETATM    4  C2  UNL     1       5.287  -0.576  -0.248  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.904   0.776  -0.214  1.00  0.00           C  
HETATM    6  N3  UNL     1       5.448   1.638  -1.096  1.00  0.00           N  
HETATM    7  C4  UNL     1       6.346   1.231  -1.996  1.00  0.00           C  
HETATM    8  N4  UNL     1       6.958   2.136  -2.903  1.00  0.00           N  
HETATM    9  N5  UNL     1       6.716  -0.058  -2.040  1.00  0.00           N  
HETATM   10  C5  UNL     1       6.195  -0.965  -1.171  1.00  0.00           C  
HETATM   11  O1  UNL     1       6.555  -2.204  -1.211  1.00  0.00           O  
HETATM   12  N6  UNL     1       4.001   1.153   0.761  1.00  0.00           N  
HETATM   13  C6  UNL     1       4.079   0.467   2.068  1.00  0.00           C  
HETATM   14  C7  UNL     1       3.962  -1.058   1.862  1.00  0.00           C  
HETATM   15  C8  UNL     1       2.490  -1.399   1.899  1.00  0.00           C  
HETATM   16  N7  UNL     1       1.754  -0.857   0.818  1.00  0.00           N  
HETATM   17  C9  UNL     1       0.341  -0.782   0.906  1.00  0.00           C  
HETATM   18  C10 UNL     1      -0.481  -0.133   0.013  1.00  0.00           C  
HETATM   19  C11 UNL     1      -1.877  -0.057   0.183  1.00  0.00           C  
HETATM   20  C12 UNL     1      -2.480  -0.633   1.259  1.00  0.00           C  
HETATM   21  C13 UNL     1      -3.903  -0.633   1.570  1.00  0.00           C  
HETATM   22  O2  UNL     1      -4.292  -0.992   2.731  1.00  0.00           O  
HETATM   23  N8  UNL     1      -4.820  -0.264   0.651  1.00  0.00           N  
HETATM   24  C14 UNL     1      -5.770   0.117  -0.300  1.00  0.00           C  
HETATM   25  C15 UNL     1      -6.455   1.429   0.072  1.00  0.00           C  
HETATM   26  C16 UNL     1      -7.471   1.880  -0.876  1.00  0.00           C  
HETATM   27  C17 UNL     1      -7.195   2.334  -2.185  1.00  0.00           C  
HETATM   28  O3  UNL     1      -8.436   2.476  -2.872  1.00  0.00           O  
HETATM   29  O4  UNL     1      -6.212   2.671  -2.969  1.00  0.00           O  
HETATM   30  C18 UNL     1      -5.293   0.099  -1.691  1.00  0.00           C  
HETATM   31  O5  UNL     1      -4.255   0.595  -2.136  1.00  0.00           O  
HETATM   32  O6  UNL     1      -6.116  -0.582  -2.636  1.00  0.00           O  
HETATM   33  C19 UNL     1      -1.653  -1.324   2.219  1.00  0.00           C  
HETATM   34  C20 UNL     1      -0.328  -1.348   1.974  1.00  0.00           C  
HETATM   35  H1  UNL     1       6.108  -3.058   2.055  1.00  0.00           H  
HETATM   36  H2  UNL     1       4.409  -3.376  -0.400  1.00  0.00           H  
HETATM   37  H3  UNL     1       7.703   1.849  -3.567  1.00  0.00           H  
HETATM   38  H4  UNL     1       6.670   3.158  -2.934  1.00  0.00           H  
HETATM   39  H5  UNL     1       7.414  -0.363  -2.746  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.302   1.888   0.626  1.00  0.00           H  
HETATM   41  H7  UNL     1       3.273   0.803   2.726  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.100   0.633   2.450  1.00  0.00           H  
HETATM   43  H9  UNL     1       4.408  -1.471   2.822  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.087  -0.934   2.841  1.00  0.00           H  
HETATM   45  H11 UNL     1       2.345  -2.483   1.991  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.166  -0.466  -0.063  1.00  0.00           H  
HETATM   47  H13 UNL     1      -0.068   0.324  -0.856  1.00  0.00           H  
HETATM   48  H14 UNL     1      -2.433   0.473  -0.532  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.806  -0.204   1.632  1.00  0.00           H  
HETATM   50  H16 UNL     1      -6.683  -0.616  -0.246  1.00  0.00           H  
HETATM   51  H17 UNL     1      -6.940   1.218   1.063  1.00  0.00           H  
HETATM   52  H18 UNL     1      -5.732   2.242   0.288  1.00  0.00           H  
HETATM   53  H19 UNL     1      -8.084   2.710  -0.338  1.00  0.00           H  
HETATM   54  H20 UNL     1      -8.295   1.045  -0.895  1.00  0.00           H  
HETATM   55  H21 UNL     1      -6.291   3.434  -3.665  1.00  0.00           H  
HETATM   56  H22 UNL     1      -5.962  -1.577  -2.820  1.00  0.00           H  
HETATM   57  H23 UNL     1      -2.159  -1.776   3.060  1.00  0.00           H  
HETATM   58  H24 UNL     1       0.302  -1.896   2.687  1.00  0.00           H  
CONECT    1    2    2   35
CONECT    2    3   36
CONECT    3    4   14
CONECT    4    5    5   10
CONECT    5    6   12
CONECT    6    7    7
CONECT    7    8    9
CONECT    8   37   38
CONECT    9   10   39
CONECT   10   11   11
CONECT   12   13   40
CONECT   13   14   41   42
CONECT   14   15   43
CONECT   15   16   44   45
CONECT   16   17   46
CONECT   17   18   18   34
CONECT   18   19   47
CONECT   19   20   20   48
CONECT   20   21   33
CONECT   21   22   22   23
CONECT   23   24   49
CONECT   24   25   30   50
CONECT   25   26   51   52
CONECT   26   27   53   54
CONECT   27   28   28   29
CONECT   29   55
CONECT   30   31   31   32
CONECT   32   56
CONECT   33   34   34   57
CONECT   34   58
END

HMDB0001534
     RDKit          3D
5-Formiminotetrahydrofolic acid
 58 60  0  0  0  0  0  0  0  0999 V2000
    5.6394   -3.4968    1.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463   -2.8614    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806   -1.4882    0.7096 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865   -0.5758   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    0.7756   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480    1.6376   -1.0955 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458    1.2306   -1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    2.1364   -2.9033 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157   -0.0581   -2.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946   -0.9648   -1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5547   -2.2042   -1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.1527    0.7607 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789    0.4670    2.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -1.0579    1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -1.3988    1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543   -0.8573    0.8175 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412   -0.7816    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -0.1327    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -0.0571    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797   -0.6333    1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -0.6326    1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922   -0.9923    2.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203   -0.2642    0.6509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7704    0.1171   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4550    1.4285    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4709    1.8804   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1946    2.3336   -2.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4363    2.4756   -2.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2121    2.6709   -2.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928    0.0992   -1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    0.5954   -2.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1157   -0.5816   -2.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531   -1.3236    2.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -1.3482    1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1082   -3.0585    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094   -3.3757   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029    1.8490   -3.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6696    3.1578   -2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4140   -0.3633   -2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    1.8876    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    0.8029    2.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003    0.6331    2.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079   -1.4706    2.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874   -0.9336    2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -2.4832    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661   -0.4657   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    0.3237   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    0.4734   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8057   -0.2040    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6829   -0.6155   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9397    1.2185    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7319    2.2415    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0837    2.7095   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2954    1.0455   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2908    3.4342   -3.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9622   -1.5771   -2.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591   -1.7761    3.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -1.8956    2.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 24 30  1  0
 30 31  2  0
 30 32  1  0
 20 33  1  0
 33 34  2  0
 14  3  1  0
 34 17  1  0
 10  4  1  0
  1 35  1  0
  2 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 29 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
M  END

Synonyms

Value	Source
5-Formimidoyltetrahydrofolate	Kegg
5-Formimidoyltetrahydrofolic acid	Generator
5-Formiminotetrahydrofolate	Generator

Molecular Formula

C₂₀H₂₄N₈O₆

Average Mass

472.4546

Monoisotopic Mass

472.18188054

IUPAC Name

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

Traditional Name

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

CAS Registry Number

2311-81-1

SMILES

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

InChI Identifier

InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)

InChI Key

YCWUVLPMLLBDCU-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Tetrahydrofolic acids

Alternative Parents

Substituents

Tetrahydrofolic acid
Glutamic acid or derivatives
Hippuric acid or derivatives
Hippuric acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Aminobenzamide
Aminobenzoic acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
Phenylalkylamine
Aniline or substituted anilines
Aminopyrimidine
Pyrimidone
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Carboxamide group
Amino acid or derivatives
Amino acid
Secondary carboxylic acid amide
Azacycle
Formamidine
Amidine
Carboxylic acid amidine
Carboxylic acid
Carboxylic acid derivative
Secondary amine
Amine
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Imine
Organonitrogen compound
Organooxygen compound
Primary amine
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	0.16 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-3.8	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	6.04	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	222.33 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	139.53 m³·mol⁻¹	ChemAxon
Polarizability	47.06 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-1444900000-227217d565370340172f	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0uk9-3331397000-01cb800442c1e1c96e39	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0031900000-bf344326ac22f287aa35	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-0393500000-8fc7ac6d67efd44cfedc	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfr-1791000000-b39eab982a3930dc5ed6	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-d1729aece34f4a1b8ce0	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ufu-0012900000-ff4f88b4c580913c8482	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9463200000-b3fbdf5da75999d625c5	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zmi-0000900000-f515f485aa42a19ee541	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0100900000-9ce99e7432941cb7fab8	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fbc-3921300000-4463ee0ccf9cabfe0511	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00fr-0006900000-7715c5fc87f9023ea537	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-1229100000-ab66a6f2441632392430	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0931000000-f3b5c77212f13c77a8dd	2021-09-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

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
MMDBp0192325	Formimidoyltransferase-cyclodeaminase	Enzyme	O95954	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0001339	Formiminoglutamic acid	5-Formiminotetrahydrofolic acid	Not Available	Glutamate Formimidoyltransferase	VMH	30371894
MMDBr0006943	5-Formiminotetrahydrofolic acid	Formiminoglutamic acid	Not Available	Glutamate formiminotransferase (EC 2.1.2.5) @ Glutamate formyltransferase	VMH	30371894
MMDBr0008128	5-Formiminotetrahydrofolic acid	5,10-Methenyltetrahydrofolic acid	Not Available	Formiminotetrahydrofolate Cyclodeaminase (Ec 4.3.1.4)	VMH	30371894
MMDBr0012665	5-Formiminotetrahydrofolic acid	5,10-Methenyltetrahydrofolic acid	Not Available	formimidoyltransferase cyclodeaminase	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	Firmicutes	278	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Cattle ; Human stool	Metabolic reconstruction
Bacteria	Proteobacteria	132	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool	Metabolic reconstruction
Bacteria	Actinobacteria	91	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Bacteroidetes	117	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Synergistetes	4	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	17	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	1		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Bacteria	Tenericutes	2	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

HMDB0001534

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022676

KNApSAcK ID

Not Available

Chemspider ID

11267158

KEGG Compound ID

C00664

BioCyc ID

Not Available

BiGG ID

35643

Wikipedia Link

5-Formiminotetrahydrofolate

METLIN ID

6305

PubChem Compound

530

PDB ID

Not Available

ChEBI ID

15639

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 5-Formiminotetrahydrofolic acid (MMDBc0047932)

MOL for #<Metabolite:0x000055c79c21af20>

3D MOL for #<Metabolite:0x000055c79c21af20>

3D SDF for #<Metabolite:0x000055c79c21af20>

3D-SDF for #<Metabolite:0x000055c79c21af20>

PDB for #<Metabolite:0x000055c79c21af20>

3D PDB for #<Metabolite:0x000055c79c21af20>

SMILES for #<Metabolite:0x000055c79c21af20>

INCHI for #<Metabolite:0x000055c79c21af20>

Structure for #<Metabolite:0x000055c79c21af20>

3D Structure for #<Metabolite:0x000055c79c21af20>