Showing metabocard for 5-Formiminotetrahydrofolic acid (MMDBc0047932)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-23 23:16:30 UTC
Update Date2024-04-30 20:32:53 UTC
Metabolite IDMMDBc0047932
Metabolite Identification
Common Name5-Formiminotetrahydrofolic acid
Description5-Formiminotetrahydrofolic acid is a substrate for Formimidoyltransferase-cyclodeaminase.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f925805bc38>


  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
Download

3D MOL for #<Metabolite:0x00007f925805bc38>

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
Download

3D SDF for #<Metabolite:0x00007f925805bc38>


  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

$$$$
Download

3D-SDF for #<Metabolite:0x00007f925805bc38>

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
Download

PDB for #<Metabolite:0x00007f925805bc38>

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
Download

3D PDB for #<Metabolite:0x00007f925805bc38>

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
Download

SMILES for #<Metabolite:0x00007f925805bc38>

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
Download

INCHI for #<Metabolite:0x00007f925805bc38>

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)
Download
Synonyms
ValueSource
5-FormimidoyltetrahydrofolateKegg
5-Formimidoyltetrahydrofolic acidGenerator
5-FormiminotetrahydrofolateGenerator
Molecular FormulaC20H24N8O6
Average Mass472.4546
Monoisotopic Mass472.18188054
IUPAC Name2-[(4-{[(2-amino-5-carboximidoyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
Traditional Name2-[(4-{[(2-amino-5-carboximidoyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
CAS Registry Number2311-81-1
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 KeyYCWUVLPMLLBDCU-UHFFFAOYSA-N