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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:04:04 UTC

Update Date

2021-09-24 08:04:04 UTC

HMDB ID

HMDB0304213

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-formyl-tetrahydrofolate

Description

5-formyl-tetrahydrofolate is a member of the class of compounds known as tetrahydrofolic acids. Tetrahydrofolic acids are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit. 5-formyl-tetrahydrofolate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 5-formyl-tetrahydrofolate can be found in a number of food items such as fennel, greenthread tea, orange mint, and coriander, which makes 5-formyl-tetrahydrofolate a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533005141512332D          

 34 36  0  0  0  0            999 V2000
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 24 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 21 32  1  0  0  0  0
M  CHG  2  17  -1  20  -1
M  END

HMDB0304213
     RDKit          3D
5-formyl-tetrahydrofolate
 55 57  0  0  0  0  0  0  0  0999 V2000
    8.9250    0.0984    0.5685 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607   -0.2460    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0296   -0.5803    1.9065 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334   -0.9117    2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309   -1.2206    3.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9497   -0.8983    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629   -0.5580   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7892   -0.2289   -0.3768 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -0.5302   -1.3868 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -0.8988   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -0.5872    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    0.8837    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509    1.5577   -0.7023 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472    1.4708   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363    0.9484    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273    0.8527    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699    1.2551   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132    1.1681   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793    1.5218   -1.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4777    0.7017    0.1794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9088    0.6228    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3957   -0.8190    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8955   -0.8016    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4888   -2.1393    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7512   -3.1232    0.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8432   -2.2980    0.1816 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.5456    1.4460    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7040    2.6967    1.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9752    0.8598    2.3336 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5353    1.7841   -1.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    1.8978   -1.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653   -1.2470    1.0176 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772   -2.2314    1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757   -2.9931    2.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4190    0.5856    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4237   -0.1367   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1434    0.0225   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609   -0.2149   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -2.0198   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -0.4105   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -1.0094    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977    1.2085    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    1.0822    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    2.1442   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429    0.6046    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    0.4323    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303    0.4061    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3412    0.9465   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9910   -1.4360   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0831   -1.2143    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3496   -0.0356    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0788   -0.4904   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969    2.1107   -2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    2.3051   -2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -2.3339    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 21 27  1  0
 27 28  2  0
 27 29  1  0
 17 30  1  0
 30 31  2  0
 11 32  1  0
 32 33  1  0
 33 34  2  0
  8  2  1  0
 31 14  1  0
 32  6  1  0
  1 35  1  0
  1 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 16 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 30 53  1  0
 31 54  1  0
 33 55  1  0
M  CHG  2  26  -1  29  -1
M  END


  Mrv1533005141512332D          

 34 36  0  0  0  0            999 V2000
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 24 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 21 32  1  0  0  0  0
M  CHG  2  17  -1  20  -1
M  END
> <DATABASE_ID>
HMDB0304213

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)NC(CCC([O-])=O)C([O-])=O)N2C=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2

> <INCHI_KEY>
VVIAGPKUTFNRDU-UHFFFAOYSA-L

> <FORMULA>
C20H21N7O7

> <MOLECULAR_WEIGHT>
471.431

> <EXACT_MASS>
471.151343204

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.879114119381065

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-2.6744360693430935

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.208491943283065

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4734158052230995

> <JCHEM_PKA_STRONGEST_BASIC>
2.8074685991052557

> <JCHEM_POLAR_SURFACE_AREA>
221.21000000000004

> <JCHEM_REFRACTIVITY>
148.13620000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-{[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304213
     RDKit          3D
5-formyl-tetrahydrofolate
 55 57  0  0  0  0  0  0  0  0999 V2000
    8.9250    0.0984    0.5685 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607   -0.2460    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0296   -0.5803    1.9065 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334   -0.9117    2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309   -1.2206    3.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9497   -0.8983    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629   -0.5580   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7892   -0.2289   -0.3768 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -0.5302   -1.3868 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -0.8988   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -0.5872    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    0.8837    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509    1.5577   -0.7023 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472    1.4708   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363    0.9484    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273    0.8527    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699    1.2551   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132    1.1681   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793    1.5218   -1.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4777    0.7017    0.1794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9088    0.6228    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3957   -0.8190    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8955   -0.8016    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4888   -2.1393    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7512   -3.1232    0.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8432   -2.2980    0.1816 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.5456    1.4460    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7040    2.6967    1.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9752    0.8598    2.3336 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5353    1.7841   -1.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    1.8978   -1.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653   -1.2470    1.0176 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772   -2.2314    1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757   -2.9931    2.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4190    0.5856    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4237   -0.1367   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1434    0.0225   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609   -0.2149   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -2.0198   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -0.4105   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -1.0094    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977    1.2085    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    1.0822    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    2.1442   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429    0.6046    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    0.4323    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303    0.4061    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3412    0.9465   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9910   -1.4360   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0831   -1.2143    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3496   -0.0356    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0788   -0.4904   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969    2.1107   -2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    2.3051   -2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -2.3339    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 21 27  1  0
 27 28  2  0
 27 29  1  0
 17 30  1  0
 30 31  2  0
 11 32  1  0
 32 33  1  0
 33 34  2  0
  8  2  1  0
 31 14  1  0
 32  6  1  0
  1 35  1  0
  1 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 16 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 30 53  1  0
 31 54  1  0
 33 55  1  0
M  CHG  2  26  -1  29  -1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.335  -9.240   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      12.003  -6.930   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.672  -6.160   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      17.338  -8.470   0.000  0.00  0.00           O-1
HETATM   18  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.670  -3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.003  -3.850   0.000  0.00  0.00           O-1
HETATM   21  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.667 -13.860   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       0.000 -13.860   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -2.667 -13.860   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      -1.334 -11.550   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       2.667 -10.780   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
CONECT    1    2   21                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    1   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31   33   21                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0304213
HETATM    1  N1  UNL     1       8.925   0.098   0.569  1.00  0.00           N  
HETATM    2  C1  UNL     1       7.561  -0.246   0.724  1.00  0.00           C  
HETATM    3  N2  UNL     1       7.030  -0.580   1.906  1.00  0.00           N  
HETATM    4  C2  UNL     1       5.733  -0.912   2.076  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.231  -1.221   3.179  1.00  0.00           O  
HETATM    6  C3  UNL     1       4.950  -0.898   0.970  1.00  0.00           C  
HETATM    7  C4  UNL     1       5.463  -0.558  -0.261  1.00  0.00           C  
HETATM    8  N3  UNL     1       6.789  -0.229  -0.377  1.00  0.00           N  
HETATM    9  N4  UNL     1       4.609  -0.530  -1.387  1.00  0.00           N  
HETATM   10  C5  UNL     1       3.228  -0.899  -1.319  1.00  0.00           C  
HETATM   11  C6  UNL     1       2.665  -0.587   0.073  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.724   0.884   0.284  1.00  0.00           C  
HETATM   13  N5  UNL     1       1.951   1.558  -0.702  1.00  0.00           N  
HETATM   14  C8  UNL     1       0.547   1.471  -0.746  1.00  0.00           C  
HETATM   15  C9  UNL     1      -0.136   0.948   0.324  1.00  0.00           C  
HETATM   16  C10 UNL     1      -1.527   0.853   0.267  1.00  0.00           C  
HETATM   17  C11 UNL     1      -2.270   1.255  -0.810  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.713   1.168  -0.892  1.00  0.00           C  
HETATM   19  O2  UNL     1      -4.279   1.522  -1.952  1.00  0.00           O  
HETATM   20  N6  UNL     1      -4.478   0.702   0.179  1.00  0.00           N  
HETATM   21  C13 UNL     1      -5.909   0.623   0.080  1.00  0.00           C  
HETATM   22  C14 UNL     1      -6.396  -0.819   0.264  1.00  0.00           C  
HETATM   23  C15 UNL     1      -7.895  -0.802   0.121  1.00  0.00           C  
HETATM   24  C16 UNL     1      -8.489  -2.139   0.283  1.00  0.00           C  
HETATM   25  O3  UNL     1      -7.751  -3.123   0.513  1.00  0.00           O  
HETATM   26  O4  UNL     1      -9.843  -2.298   0.182  1.00  0.00           O1-
HETATM   27  C17 UNL     1      -6.546   1.446   1.156  1.00  0.00           C  
HETATM   28  O5  UNL     1      -6.704   2.697   1.014  1.00  0.00           O  
HETATM   29  O6  UNL     1      -6.975   0.860   2.334  1.00  0.00           O1-
HETATM   30  C18 UNL     1      -1.535   1.784  -1.884  1.00  0.00           C  
HETATM   31  C19 UNL     1      -0.167   1.898  -1.873  1.00  0.00           C  
HETATM   32  N7  UNL     1       3.565  -1.247   1.018  1.00  0.00           N  
HETATM   33  C20 UNL     1       3.077  -2.231   1.897  1.00  0.00           C  
HETATM   34  O7  UNL     1       3.776  -2.993   2.602  1.00  0.00           O  
HETATM   35  H1  UNL     1       9.419   0.586   1.337  1.00  0.00           H  
HETATM   36  H2  UNL     1       9.424  -0.137  -0.310  1.00  0.00           H  
HETATM   37  H3  UNL     1       7.143   0.022  -1.321  1.00  0.00           H  
HETATM   38  H4  UNL     1       5.061  -0.215  -2.297  1.00  0.00           H  
HETATM   39  H5  UNL     1       3.189  -2.020  -1.402  1.00  0.00           H  
HETATM   40  H6  UNL     1       2.603  -0.410  -2.090  1.00  0.00           H  
HETATM   41  H7  UNL     1       1.672  -1.009   0.200  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.798   1.209   0.280  1.00  0.00           H  
HETATM   43  H9  UNL     1       2.358   1.082   1.327  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.442   2.144  -1.428  1.00  0.00           H  
HETATM   45  H11 UNL     1       0.343   0.605   1.240  1.00  0.00           H  
HETATM   46  H12 UNL     1      -2.047   0.432   1.131  1.00  0.00           H  
HETATM   47  H13 UNL     1      -4.030   0.406   1.061  1.00  0.00           H  
HETATM   48  H14 UNL     1      -6.341   0.947  -0.874  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.991  -1.436  -0.573  1.00  0.00           H  
HETATM   50  H16 UNL     1      -6.083  -1.214   1.263  1.00  0.00           H  
HETATM   51  H17 UNL     1      -8.350  -0.036   0.749  1.00  0.00           H  
HETATM   52  H18 UNL     1      -8.079  -0.490  -0.955  1.00  0.00           H  
HETATM   53  H19 UNL     1      -2.097   2.111  -2.749  1.00  0.00           H  
HETATM   54  H20 UNL     1       0.387   2.305  -2.703  1.00  0.00           H  
HETATM   55  H21 UNL     1       1.971  -2.334   1.965  1.00  0.00           H  
CONECT    1    2   35   36
CONECT    2    3    3    8
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   32
CONECT    7    8    9
CONECT    8   37
CONECT    9   10   38
CONECT   10   11   39   40
CONECT   11   12   32   41
CONECT   12   13   42   43
CONECT   13   14   44
CONECT   14   15   15   31
CONECT   15   16   45
CONECT   16   17   17   46
CONECT   17   18   30
CONECT   18   19   19   20
CONECT   20   21   47
CONECT   21   22   27   48
CONECT   22   23   49   50
CONECT   23   24   51   52
CONECT   24   25   25   26
CONECT   27   28   28   29
CONECT   30   31   31   53
CONECT   31   54
CONECT   32   33
CONECT   33   34   34   55
END

HMDB0304213
     RDKit          3D
5-formyl-tetrahydrofolate
 55 57  0  0  0  0  0  0  0  0999 V2000
    8.9250    0.0984    0.5685 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607   -0.2460    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0296   -0.5803    1.9065 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334   -0.9117    2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309   -1.2206    3.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9497   -0.8983    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629   -0.5580   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7892   -0.2289   -0.3768 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -0.5302   -1.3868 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -0.8988   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -0.5872    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    0.8837    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509    1.5577   -0.7023 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472    1.4708   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363    0.9484    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273    0.8527    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699    1.2551   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132    1.1681   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793    1.5218   -1.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4777    0.7017    0.1794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9088    0.6228    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3957   -0.8190    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8955   -0.8016    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4888   -2.1393    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7512   -3.1232    0.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8432   -2.2980    0.1816 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.5456    1.4460    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7040    2.6967    1.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9752    0.8598    2.3336 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5353    1.7841   -1.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    1.8978   -1.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653   -1.2470    1.0176 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772   -2.2314    1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757   -2.9931    2.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4190    0.5856    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4237   -0.1367   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1434    0.0225   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609   -0.2149   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -2.0198   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -0.4105   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -1.0094    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977    1.2085    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    1.0822    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    2.1442   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429    0.6046    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    0.4323    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303    0.4061    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3412    0.9465   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9910   -1.4360   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0831   -1.2143    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3496   -0.0356    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0788   -0.4904   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969    2.1107   -2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    2.3051   -2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -2.3339    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 21 27  1  0
 27 28  2  0
 27 29  1  0
 17 30  1  0
 30 31  2  0
 11 32  1  0
 32 33  1  0
 33 34  2  0
  8  2  1  0
 31 14  1  0
 32  6  1  0
  1 35  1  0
  1 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 16 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 30 53  1  0
 31 54  1  0
 33 55  1  0
M  CHG  2  26  -1  29  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Carboxy-4-[(4-{[(5-formyl-2-imino-4-oxido-1,2,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid	Generator
5-Formyl-tetrahydrofolic acid	Generator

Chemical Formula

C₂₀H₂₁N₇O₇

Average Molecular Weight

471.431

Monoisotopic Molecular Weight

471.151343204

IUPAC Name

2-[(4-{[(2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioate

Traditional Name

2-[(4-{[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioate

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)NC(CCC([O-])=O)C([O-])=O)N2C=O)N1

InChI Identifier

InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2

InChI Key

VVIAGPKUTFNRDU-UHFFFAOYSA-L

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
Benzoic acid or derivatives
Benzamide
Benzoyl
Phenylalkylamine
Aniline or substituted anilines
Aminopyrimidine
Pyrimidone
Secondary aliphatic/aromatic amine
Pyrimidine
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous amide
Tertiary carboxylic acid amide
Carboxamide group
Amino acid
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Carboxylic acid
Secondary amine
Organic nitrogen compound
Amine
Carbonyl group
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

an <i>N</i><sup>5</sup>-formyl-tetrahydrofolate (5-FORMYL-THF )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.04	ALOGPS
logP	-2.7	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	2.81	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	221.21 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	148.14 m³·mol⁻¹	ChemAxon
Polarizability	44.88 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	202.317	32859911
AllCCS	[M+H-H2O]+	200.481	32859911
AllCCS	[M+Na]+	204.465	32859911
AllCCS	[M+NH4]+	203.99	32859911
AllCCS	[M-H]-	199.422	32859911
AllCCS	[M+Na-2H]-	199.747	32859911
AllCCS	[M+HCOO]-	200.252	32859911
DeepCCS	[M+H]+	208.457	30932474
DeepCCS	[M-H]-	206.099	30932474
DeepCCS	[M-2H]-	238.986	30932474
DeepCCS	[M+Na]+	214.865	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-formyl-tetrahydrofolate,1TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)[NH]1	4744.8	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,1TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)[NH]1	4405.5	Standard non polar	33892256
5-formyl-tetrahydrofolate,1TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)[NH]1	7112.1	Standard polar	33892256
5-formyl-tetrahydrofolate,1TMS,isomer #2	C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C2)N(C=O)C2=C1[NH]C(N)=NC2=O	4441.8	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,1TMS,isomer #2	C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C2)N(C=O)C2=C1[NH]C(N)=NC2=O	4244.2	Standard non polar	33892256
5-formyl-tetrahydrofolate,1TMS,isomer #2	C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C2)N(C=O)C2=C1[NH]C(N)=NC2=O	6692.3	Standard polar	33892256
5-formyl-tetrahydrofolate,1TMS,isomer #3	C[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N)[NH]2)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4507.8	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,1TMS,isomer #3	C[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N)[NH]2)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4183.5	Standard non polar	33892256
5-formyl-tetrahydrofolate,1TMS,isomer #3	C[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N)[NH]2)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	6838.6	Standard polar	33892256
5-formyl-tetrahydrofolate,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(C(=O)N=C(N)[NH]3)N2C=O)C=C1)C(CCC(=O)[O-])C(=O)[O-]	4558.8	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(C(=O)N=C(N)[NH]3)N2C=O)C=C1)C(CCC(=O)[O-])C(=O)[O-]	4155.1	Standard non polar	33892256
5-formyl-tetrahydrofolate,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(C(=O)N=C(N)[NH]3)N2C=O)C=C1)C(CCC(=O)[O-])C(=O)[O-]	6895.6	Standard polar	33892256
5-formyl-tetrahydrofolate,1TMS,isomer #5	C[Si](C)(C)N1C(N)=NC(=O)C2=C1NCC(CNC1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1)N2C=O	4588.4	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,1TMS,isomer #5	C[Si](C)(C)N1C(N)=NC(=O)C2=C1NCC(CNC1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1)N2C=O	4298.5	Standard non polar	33892256
5-formyl-tetrahydrofolate,1TMS,isomer #5	C[Si](C)(C)N1C(N)=NC(=O)C2=C1NCC(CNC1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1)N2C=O	7095.6	Standard polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #1	C[Si](C)(C)N(C1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)[NH]1)[Si](C)(C)C	4541.9	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #1	C[Si](C)(C)N(C1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)[NH]1)[Si](C)(C)C	4368.5	Standard non polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #1	C[Si](C)(C)N(C1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)[NH]1)[Si](C)(C)C	6561.0	Standard polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #10	C[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N)[NH]2)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1	4309.9	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #10	C[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N)[NH]2)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1	4107.5	Standard non polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #10	C[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N)[NH]2)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1	6335.9	Standard polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #11	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(C(=O)N=C(N)N3[Si](C)(C)C)N2C=O)C=C1)C(CCC(=O)[O-])C(=O)[O-]	4366.7	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #11	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(C(=O)N=C(N)N3[Si](C)(C)C)N2C=O)C=C1)C(CCC(=O)[O-])C(=O)[O-]	4179.5	Standard non polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #11	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(C(=O)N=C(N)N3[Si](C)(C)C)N2C=O)C=C1)C(CCC(=O)[O-])C(=O)[O-]	6632.0	Standard polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)N1[Si](C)(C)C	4600.6	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)N1[Si](C)(C)C	4375.1	Standard non polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)N1[Si](C)(C)C	6675.1	Standard polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)CC(CNC1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1)N2C=O	4446.8	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)CC(CNC1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1)N2C=O	4343.0	Standard non polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)CC(CNC1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1)N2C=O	6309.9	Standard polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)C2=C(NCC(CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)[Si](C)(C)C)N2C=O)[NH]1	4511.6	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)C2=C(NCC(CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)[Si](C)(C)C)N2C=O)[NH]1	4282.3	Standard non polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)C2=C(NCC(CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)[Si](C)(C)C)N2C=O)[NH]1	6559.5	Standard polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C3)N2C=O)[NH]1	4542.1	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C3)N2C=O)[NH]1	4277.2	Standard non polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C3)N2C=O)[NH]1	6626.1	Standard polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #6	C[Si](C)(C)N(CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N)[NH]2)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4217.8	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #6	C[Si](C)(C)N(CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N)[NH]2)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4193.0	Standard non polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #6	C[Si](C)(C)N(CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N)[NH]2)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	6215.6	Standard polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #7	C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C2)N(C=O)C2=C1[NH]C(N)=NC2=O	4228.8	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #7	C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C2)N(C=O)C2=C1[NH]C(N)=NC2=O	4189.2	Standard non polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #7	C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C2)N(C=O)C2=C1[NH]C(N)=NC2=O	6277.1	Standard polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #8	C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C2)N(C=O)C2=C1N([Si](C)(C)C)C(N)=NC2=O	4295.1	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #8	C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C2)N(C=O)C2=C1N([Si](C)(C)C)C(N)=NC2=O	4273.5	Standard non polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #8	C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C2)N(C=O)C2=C1N([Si](C)(C)C)C(N)=NC2=O	6441.0	Standard polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #9	C[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N)N2[Si](C)(C)C)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4356.3	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #9	C[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N)N2[Si](C)(C)C)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4182.7	Standard non polar	33892256
5-formyl-tetrahydrofolate,2TMS,isomer #9	C[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N)N2[Si](C)(C)C)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	6549.2	Standard polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #1	C[Si](C)(C)N(C1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)N1[Si](C)(C)C)[Si](C)(C)C	4473.4	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #1	C[Si](C)(C)N(C1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)N1[Si](C)(C)C)[Si](C)(C)C	4371.4	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #1	C[Si](C)(C)N(C1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)N1[Si](C)(C)C)[Si](C)(C)C	6140.6	Standard polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #10	C[Si](C)(C)NC1=NC(=O)C2=C(NCC(CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C3)[Si](C)(C)C)N2C=O)[NH]1	4345.3	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #10	C[Si](C)(C)NC1=NC(=O)C2=C(NCC(CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C3)[Si](C)(C)C)N2C=O)[NH]1	4175.7	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #10	C[Si](C)(C)NC1=NC(=O)C2=C(NCC(CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C3)[Si](C)(C)C)N2C=O)[NH]1	6081.6	Standard polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #11	C[Si](C)(C)N(CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N)N2[Si](C)(C)C)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4179.8	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #11	C[Si](C)(C)N(CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N)N2[Si](C)(C)C)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4219.1	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #11	C[Si](C)(C)N(CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N)N2[Si](C)(C)C)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	6009.9	Standard polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #12	C[Si](C)(C)N(CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N)[NH]2)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1	4075.3	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #12	C[Si](C)(C)N(CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N)[NH]2)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1	4140.0	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #12	C[Si](C)(C)N(CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N)[NH]2)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1	5830.0	Standard polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #13	C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C2)N(C=O)C2=C1N([Si](C)(C)C)C(N)=NC2=O	4146.6	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #13	C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C2)N(C=O)C2=C1N([Si](C)(C)C)C(N)=NC2=O	4206.5	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #13	C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C2)N(C=O)C2=C1N([Si](C)(C)C)C(N)=NC2=O	6076.8	Standard polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #14	C[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N)N2[Si](C)(C)C)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1	4222.8	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #14	C[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N)N2[Si](C)(C)C)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1	4111.8	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #14	C[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N)N2[Si](C)(C)C)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1	6147.6	Standard polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #2	C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C2)N(C=O)C2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4315.2	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #2	C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C2)N(C=O)C2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4343.7	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #2	C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C2)N(C=O)C2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	5816.3	Standard polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #3	C[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4365.5	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #3	C[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4278.0	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #3	C[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	5960.7	Standard polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)N2C=O)C=C1)C(CCC(=O)[O-])C(=O)[O-]	4372.0	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)N2C=O)C=C1)C(CCC(=O)[O-])C(=O)[O-]	4281.0	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]3)N2C=O)C=C1)C(CCC(=O)[O-])C(=O)[O-]	6028.3	Standard polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)CC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)N1[Si](C)(C)C	4377.7	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)CC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)N1[Si](C)(C)C	4378.8	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)CC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)N1[Si](C)(C)C	5855.9	Standard polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)C2=C(NCC(CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)[Si](C)(C)C)N2C=O)N1[Si](C)(C)C	4434.6	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)C2=C(NCC(CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)[Si](C)(C)C)N2C=O)N1[Si](C)(C)C	4258.3	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)C2=C(NCC(CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)[Si](C)(C)C)N2C=O)N1[Si](C)(C)C	6146.5	Standard polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C3)N2C=O)N1[Si](C)(C)C	4432.2	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C3)N2C=O)N1[Si](C)(C)C	4286.6	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C3)N2C=O)N1[Si](C)(C)C	6216.7	Standard polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #8	C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)CC(CN(C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1)[Si](C)(C)C)N2C=O	4280.5	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #8	C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)CC(CN(C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1)[Si](C)(C)C)N2C=O	4248.9	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #8	C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)CC(CN(C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1)[Si](C)(C)C)N2C=O	5828.7	Standard polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)CC(CNC1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1)N2C=O	4268.5	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)CC(CNC1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1)N2C=O	4267.2	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)CC(CNC1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1)N2C=O	5881.5	Standard polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #1	C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C2)N(C=O)C2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4304.2	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #1	C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C2)N(C=O)C2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4393.8	Standard non polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #1	C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C2)N(C=O)C2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	5411.4	Standard polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #10	C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)CC(CN(C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1)[Si](C)(C)C)N2C=O	4185.2	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #10	C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)CC(CN(C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1)[Si](C)(C)C)N2C=O	4189.0	Standard non polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #10	C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)CC(CN(C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1)[Si](C)(C)C)N2C=O	5453.4	Standard polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #11	C[Si](C)(C)N(CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N)N2[Si](C)(C)C)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1	4092.9	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #11	C[Si](C)(C)N(CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N)N2[Si](C)(C)C)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1	4174.9	Standard non polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #11	C[Si](C)(C)N(CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N)N2[Si](C)(C)C)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1	5698.4	Standard polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #2	C[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4350.5	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #2	C[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4268.4	Standard non polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #2	C[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	5592.1	Standard polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #3	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)N2C=O)C=C1)C(CCC(=O)[O-])C(=O)[O-]	4318.2	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #3	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)N2C=O)C=C1)C(CCC(=O)[O-])C(=O)[O-]	4299.5	Standard non polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #3	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N3[Si](C)(C)C)N2C=O)C=C1)C(CCC(=O)[O-])C(=O)[O-]	5666.2	Standard polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #4	C[Si](C)(C)N(CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4223.6	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #4	C[Si](C)(C)N(CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4284.0	Standard non polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #4	C[Si](C)(C)N(CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	5364.0	Standard polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #5	C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C2)N(C=O)C2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4184.5	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #5	C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C2)N(C=O)C2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4299.3	Standard non polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #5	C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C2)N(C=O)C2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	5431.8	Standard polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #6	C[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1	4277.4	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #6	C[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1	4208.7	Standard non polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #6	C[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1	5528.3	Standard polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)CC(CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)[Si](C)(C)C)N2C=O)N1[Si](C)(C)C	4277.5	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)CC(CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)[Si](C)(C)C)N2C=O)N1[Si](C)(C)C	4276.0	Standard non polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)CC(CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)[Si](C)(C)C)N2C=O)N1[Si](C)(C)C	5416.5	Standard polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #8	C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)CC(CNC3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C3)N2C=O)N1[Si](C)(C)C	4241.4	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #8	C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)CC(CNC3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C3)N2C=O)N1[Si](C)(C)C	4303.4	Standard non polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #8	C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)CC(CNC3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C3)N2C=O)N1[Si](C)(C)C	5482.2	Standard polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)C2=C(NCC(CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C3)[Si](C)(C)C)N2C=O)N1[Si](C)(C)C	4314.1	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)C2=C(NCC(CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C3)[Si](C)(C)C)N2C=O)N1[Si](C)(C)C	4171.9	Standard non polar	33892256
5-formyl-tetrahydrofolate,4TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)C2=C(NCC(CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C3)[Si](C)(C)C)N2C=O)N1[Si](C)(C)C	5739.6	Standard polar	33892256
5-formyl-tetrahydrofolate,5TMS,isomer #1	C[Si](C)(C)N(CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4275.1	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,5TMS,isomer #1	C[Si](C)(C)N(CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4333.9	Standard non polar	33892256
5-formyl-tetrahydrofolate,5TMS,isomer #1	C[Si](C)(C)N(CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	5009.8	Standard polar	33892256
5-formyl-tetrahydrofolate,5TMS,isomer #2	C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C2)N(C=O)C2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4207.5	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,5TMS,isomer #2	C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C2)N(C=O)C2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	4362.3	Standard non polar	33892256
5-formyl-tetrahydrofolate,5TMS,isomer #2	C[Si](C)(C)N1CC(CNC2=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C2)N(C=O)C2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O	5095.1	Standard polar	33892256
5-formyl-tetrahydrofolate,5TMS,isomer #3	C[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1	4285.5	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,5TMS,isomer #3	C[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1	4225.3	Standard non polar	33892256
5-formyl-tetrahydrofolate,5TMS,isomer #3	C[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1	5233.2	Standard polar	33892256
5-formyl-tetrahydrofolate,5TMS,isomer #4	C[Si](C)(C)N(CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1	4151.2	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,5TMS,isomer #4	C[Si](C)(C)N(CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1	4261.4	Standard non polar	33892256
5-formyl-tetrahydrofolate,5TMS,isomer #4	C[Si](C)(C)N(CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C1	5030.7	Standard polar	33892256
5-formyl-tetrahydrofolate,5TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)CC(CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C3)[Si](C)(C)C)N2C=O)N1[Si](C)(C)C	4208.2	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,5TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)CC(CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C3)[Si](C)(C)C)N2C=O)N1[Si](C)(C)C	4239.5	Standard non polar	33892256
5-formyl-tetrahydrofolate,5TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)CC(CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C)C=C3)[Si](C)(C)C)N2C=O)N1[Si](C)(C)C	5102.6	Standard polar	33892256
5-formyl-tetrahydrofolate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)[NH]1	4931.9	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)[NH]1	4605.7	Standard non polar	33892256
5-formyl-tetrahydrofolate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)[NH]1	6917.2	Standard polar	33892256
5-formyl-tetrahydrofolate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C2)N(C=O)C2=C1[NH]C(N)=NC2=O	4702.3	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C2)N(C=O)C2=C1[NH]C(N)=NC2=O	4433.5	Standard non polar	33892256
5-formyl-tetrahydrofolate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C2)N(C=O)C2=C1[NH]C(N)=NC2=O	6650.4	Standard polar	33892256
5-formyl-tetrahydrofolate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N)[NH]2)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4742.2	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N)[NH]2)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4362.5	Standard non polar	33892256
5-formyl-tetrahydrofolate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N)[NH]2)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	6703.1	Standard polar	33892256
5-formyl-tetrahydrofolate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(C(=O)N=C(N)[NH]3)N2C=O)C=C1)C(CCC(=O)[O-])C(=O)[O-]	4821.2	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(C(=O)N=C(N)[NH]3)N2C=O)C=C1)C(CCC(=O)[O-])C(=O)[O-]	4372.3	Standard non polar	33892256
5-formyl-tetrahydrofolate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(C(=O)N=C(N)[NH]3)N2C=O)C=C1)C(CCC(=O)[O-])C(=O)[O-]	6736.5	Standard polar	33892256
5-formyl-tetrahydrofolate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C(N)=NC(=O)C2=C1NCC(CNC1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1)N2C=O	4751.7	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C(N)=NC(=O)C2=C1NCC(CNC1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1)N2C=O	4492.8	Standard non polar	33892256
5-formyl-tetrahydrofolate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C(N)=NC(=O)C2=C1NCC(CNC1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1)N2C=O	6864.5	Standard polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)[NH]1)[Si](C)(C)C(C)(C)C	4947.7	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)[NH]1)[Si](C)(C)C(C)(C)C	4736.5	Standard non polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)[NH]1)[Si](C)(C)C(C)(C)C	6292.7	Standard polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N)[NH]2)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C1	4802.5	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N)[NH]2)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C1	4487.2	Standard non polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N)[NH]2)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C1	6177.7	Standard polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)N2C=O)C=C1)C(CCC(=O)[O-])C(=O)[O-]	4852.6	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)N2C=O)C=C1)C(CCC(=O)[O-])C(=O)[O-]	4565.5	Standard non polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(C(=O)N=C(N)N3[Si](C)(C)C(C)(C)C)N2C=O)C=C1)C(CCC(=O)[O-])C(=O)[O-]	6362.4	Standard polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)N1[Si](C)(C)C(C)(C)C	4953.4	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)N1[Si](C)(C)C(C)(C)C	4745.1	Standard non polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)N1[Si](C)(C)C(C)(C)C	6317.7	Standard polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)CC(CNC1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1)N2C=O	4820.6	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)CC(CNC1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1)N2C=O	4704.9	Standard non polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)CC(CNC1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1)N2C=O	6172.8	Standard polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(NCC(CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)[Si](C)(C)C(C)(C)C)N2C=O)[NH]1	4883.0	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(NCC(CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)[Si](C)(C)C(C)(C)C)N2C=O)[NH]1	4647.0	Standard non polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(NCC(CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)[Si](C)(C)C(C)(C)C)N2C=O)[NH]1	6342.7	Standard polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C3)N2C=O)[NH]1	4966.0	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C3)N2C=O)[NH]1	4674.0	Standard non polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C3)N2C=O)[NH]1	6384.0	Standard polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N)[NH]2)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4676.2	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N)[NH]2)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4532.8	Standard non polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N)[NH]2)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	6130.7	Standard polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C2)N(C=O)C2=C1[NH]C(N)=NC2=O	4733.2	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C2)N(C=O)C2=C1[NH]C(N)=NC2=O	4570.9	Standard non polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C2)N(C=O)C2=C1[NH]C(N)=NC2=O	6175.4	Standard polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C2)N(C=O)C2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	4730.6	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C2)N(C=O)C2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	4643.8	Standard non polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C2)N(C=O)C2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	6276.9	Standard polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4786.8	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4537.1	Standard non polar	33892256
5-formyl-tetrahydrofolate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	6310.4	Standard polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5021.6	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4905.5	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5812.2	Standard polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(NCC(CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)N2C=O)[NH]1	4951.6	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(NCC(CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)N2C=O)[NH]1	4717.7	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(NCC(CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)N2C=O)[NH]1	5909.8	Standard polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4840.1	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4711.1	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	5897.9	Standard polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N)[NH]2)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C1	4745.8	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N)[NH]2)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C1	4651.1	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N)[NH]2)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C1	5790.6	Standard polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C2)N(C=O)C2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	4835.1	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C2)N(C=O)C2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	4745.4	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C2)N(C=O)C2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O	5952.6	Standard polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C1	4888.7	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C1	4628.2	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C)N1C=O)C1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C1	5960.0	Standard polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C2)N(C=O)C2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	4903.7	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C2)N(C=O)C2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	4875.0	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CC(CNC2=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C2)N(C=O)C2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O	5672.0	Standard polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]2)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4980.1	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]2)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	4795.1	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]2)N1C=O)C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1	5745.8	Standard polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)N2C=O)C=C1)C(CCC(=O)[O-])C(=O)[O-]	4997.0	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)N2C=O)C=C1)C(CCC(=O)[O-])C(=O)[O-]	4839.7	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(NCC2CNC3=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]3)N2C=O)C=C1)C(CCC(=O)[O-])C(=O)[O-]	5802.9	Standard polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C(C)(C)C)CC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)N1[Si](C)(C)C(C)(C)C	4924.9	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C(C)(C)C)CC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)N1[Si](C)(C)C(C)(C)C	4908.3	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C(C)(C)C)CC(CNC3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)N1[Si](C)(C)C(C)(C)C	5706.8	Standard polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(NCC(CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)[Si](C)(C)C(C)(C)C)N2C=O)N1[Si](C)(C)C(C)(C)C	4984.5	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(NCC(CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)[Si](C)(C)C(C)(C)C)N2C=O)N1[Si](C)(C)C(C)(C)C	4772.3	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(NCC(CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C3)[Si](C)(C)C(C)(C)C)N2C=O)N1[Si](C)(C)C(C)(C)C	5856.0	Standard polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C3)N2C=O)N1[Si](C)(C)C(C)(C)C	5040.3	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C3)N2C=O)N1[Si](C)(C)C(C)(C)C	4838.6	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C3)N2C=O)N1[Si](C)(C)C(C)(C)C	5912.6	Standard polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)CC(CN(C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N2C=O	4857.1	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)CC(CN(C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N2C=O	4761.5	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)CC(CN(C1=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N2C=O	5729.6	Standard polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)CC(CNC1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C1)N2C=O	4865.2	Semi standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)CC(CNC1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C1)N2C=O	4820.1	Standard non polar	33892256
5-formyl-tetrahydrofolate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)CC(CNC1=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)[O-])[Si](C)(C)C(C)(C)C)C=C1)N2C=O	5779.9	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030567

KNApSAcK ID

Not Available

Chemspider ID

3767

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3904

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 5-formyl-tetrahydrofolate (HMDB0304213)

MOL for HMDB0304213 (5-formyl-tetrahydrofolate)

3D MOL for HMDB0304213 (5-formyl-tetrahydrofolate)

3D SDF for HMDB0304213 (5-formyl-tetrahydrofolate)

3D-SDF for HMDB0304213 (5-formyl-tetrahydrofolate)

PDB for HMDB0304213 (5-formyl-tetrahydrofolate)

3D PDB for HMDB0304213 (5-formyl-tetrahydrofolate)

SMILES for HMDB0304213 (5-formyl-tetrahydrofolate)

INCHI for HMDB0304213 (5-formyl-tetrahydrofolate)

Structure for HMDB0304213 (5-formyl-tetrahydrofolate)

3D Structure for HMDB0304213 (5-formyl-tetrahydrofolate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized