MiMeDB: Showing metabocard for N5-Formyl-THF (MMDBc0032002)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:58:13 UTC

Update Date

2022-08-31 18:27:27 UTC

Metabolite ID

MMDBc0032002

Metabolite Identification

Common Name

N5-Formyl-THF

Description

NULL

Structure

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


  Mrv1652305171818262D          

 34 36  0  0  0  0            999 V2000
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 O   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   -6.6000    0.0000 C   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
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    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  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  2  0  0  0  0
  1 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 29  9  1  0  0  0  0
 20 15  1  0  0  0  0
 27 18  1  0  0  0  0
 33  4  1  0  0  0  0
 34 23  1  0  0  0  0
M  END

HMDB0258132
     RDKit          3D
5-Formlyl-5,6,7,8-tetrahydrofolic acid,calcium salt
 57 59  0  0  0  0  0  0  0  0999 V2000
   -9.7739    0.6906   -0.5962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4976    0.6619   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6389    1.0314   -1.4045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2990    0.9920   -1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3906    1.3607   -2.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8327    0.5592   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6820    0.1677    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0157    0.2360    0.7562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1656   -0.2860    2.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7472   -0.3588    2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0458   -0.6182    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -0.6625    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639   -0.9095    0.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -1.0255    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -1.1211   -1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -1.2441   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783   -1.2728    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -1.3937    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -2.4679    0.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160   -0.3293   -0.3173 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9941   -0.3810   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    0.5231    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9423    0.6245    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5679    1.2842   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921    1.0083   -0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9384    2.2054   -1.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822   -0.1999   -1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071    0.3052   -2.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7474   -0.5389   -2.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -1.1806    1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -1.0554    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417    0.4978    0.2968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656    1.4856   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515    2.5262   -0.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1489    1.0147   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5963    1.9272   -2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6525   -0.0515    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781   -0.5608    2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    0.6118    2.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4904   -1.2061    3.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4256   -1.5503    0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -1.4859    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879    0.2961    1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039   -1.0022   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222   -1.0927   -2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178   -1.3156   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885    0.5445   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2493   -1.4342    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064    1.5507    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    0.1161    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4185   -0.3727    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.2704    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3475    3.1405   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9555   -0.6664   -3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -1.2048    2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114   -0.9809    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    1.3375   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  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
  5 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
 26 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 33 57  1  0
M  END


  Mrv1652305171818262D          

 34 36  0  0  0  0            999 V2000
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 O   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   -6.6000    0.0000 C   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
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    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  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  2  0  0  0  0
  1 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 29  9  1  0  0  0  0
 20 15  1  0  0  0  0
 27 18  1  0  0  0  0
 33  4  1  0  0  0  0
 34 23  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032002

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2C=O)C(O)=NC(=N)N3)C=C1)C(O)=O

> <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)

> <INCHI_KEY>
VVIAGPKUTFNRDU-UHFFFAOYSA-N

> <FORMULA>
C20H23N7O7

> <MOLECULAR_WEIGHT>
473.4393

> <EXACT_MASS>
473.165896125

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.53677011400615

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-2.3350673698750146

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.208497575080292

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4738504268974917

> <JCHEM_PKA_STRONGEST_BASIC>
2.809524312386858

> <JCHEM_POLAR_SURFACE_AREA>
215.54999999999995

> <JCHEM_REFRACTIVITY>
126.66199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258132
     RDKit          3D
5-Formlyl-5,6,7,8-tetrahydrofolic acid,calcium salt
 57 59  0  0  0  0  0  0  0  0999 V2000
   -9.7739    0.6906   -0.5962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4976    0.6619   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6389    1.0314   -1.4045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2990    0.9920   -1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3906    1.3607   -2.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8327    0.5592   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6820    0.1677    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0157    0.2360    0.7562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1656   -0.2860    2.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7472   -0.3588    2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0458   -0.6182    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -0.6625    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639   -0.9095    0.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -1.0255    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -1.1211   -1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -1.2441   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783   -1.2728    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -1.3937    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -2.4679    0.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160   -0.3293   -0.3173 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9941   -0.3810   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    0.5231    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9423    0.6245    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5679    1.2842   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921    1.0083   -0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9384    2.2054   -1.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822   -0.1999   -1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071    0.3052   -2.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7474   -0.5389   -2.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -1.1806    1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -1.0554    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417    0.4978    0.2968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656    1.4856   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515    2.5262   -0.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1489    1.0147   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5963    1.9272   -2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6525   -0.0515    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781   -0.5608    2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    0.6118    2.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4904   -1.2061    3.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4256   -1.5503    0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -1.4859    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879    0.2961    1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039   -1.0022   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222   -1.0927   -2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178   -1.3156   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885    0.5445   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2493   -1.4342    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064    1.5507    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    0.1161    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4185   -0.3727    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.2704    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3475    3.1405   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9555   -0.6664   -3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -1.2048    2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114   -0.9809    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    1.3375   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  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
  5 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
 26 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 33 57  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336 -13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003 -13.090   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -13.337 -12.320   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -6.668 -13.090   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.335 -10.780   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.000 -15.400   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.001 -17.710   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.001 -14.630   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       8.002 -15.400   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       9.336 -17.710   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       6.668 -17.710   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.668 -13.090   0.000  0.00  0.00           O+0
CONECT    1    2    6   30                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   33                                                  
CONECT    5    4                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   29                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   28                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21   15                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   19   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18                                                       
CONECT   28   12   29                                                       
CONECT   29   28    9                                                       
CONECT   30    1   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    4                                                            
CONECT   34   23                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0258132
HETATM    1  N1  UNL     1      -9.774   0.691  -0.596  1.00  0.00           N  
HETATM    2  C1  UNL     1      -8.498   0.662  -0.439  1.00  0.00           C  
HETATM    3  N2  UNL     1      -7.639   1.031  -1.404  1.00  0.00           N  
HETATM    4  C2  UNL     1      -6.299   0.992  -1.220  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.391   1.361  -2.200  1.00  0.00           O  
HETATM    6  C3  UNL     1      -5.833   0.559  -0.003  1.00  0.00           C  
HETATM    7  C4  UNL     1      -6.682   0.168   1.021  1.00  0.00           C  
HETATM    8  N3  UNL     1      -8.016   0.236   0.756  1.00  0.00           N  
HETATM    9  N4  UNL     1      -6.166  -0.286   2.252  1.00  0.00           N  
HETATM   10  C5  UNL     1      -4.747  -0.359   2.475  1.00  0.00           C  
HETATM   11  C6  UNL     1      -4.046  -0.618   1.158  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.552  -0.662   1.386  1.00  0.00           C  
HETATM   13  N5  UNL     1      -1.864  -0.909   0.152  1.00  0.00           N  
HETATM   14  C8  UNL     1      -0.465  -1.026   0.125  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.241  -1.121  -1.072  1.00  0.00           C  
HETATM   16  C10 UNL     1       1.605  -1.244  -1.076  1.00  0.00           C  
HETATM   17  C11 UNL     1       2.278  -1.273   0.125  1.00  0.00           C  
HETATM   18  C12 UNL     1       3.737  -1.394   0.143  1.00  0.00           C  
HETATM   19  O2  UNL     1       4.229  -2.468   0.579  1.00  0.00           O  
HETATM   20  N6  UNL     1       4.516  -0.329  -0.317  1.00  0.00           N  
HETATM   21  C13 UNL     1       5.994  -0.381  -0.334  1.00  0.00           C  
HETATM   22  C14 UNL     1       6.467   0.523   0.757  1.00  0.00           C  
HETATM   23  C15 UNL     1       7.942   0.624   0.884  1.00  0.00           C  
HETATM   24  C16 UNL     1       8.568   1.284  -0.256  1.00  0.00           C  
HETATM   25  O3  UNL     1       9.792   1.008  -0.528  1.00  0.00           O  
HETATM   26  O4  UNL     1       7.938   2.205  -1.082  1.00  0.00           O  
HETATM   27  C17 UNL     1       6.482  -0.200  -1.683  1.00  0.00           C  
HETATM   28  O5  UNL     1       5.707   0.305  -2.578  1.00  0.00           O  
HETATM   29  O6  UNL     1       7.747  -0.539  -2.119  1.00  0.00           O  
HETATM   30  C18 UNL     1       1.609  -1.181   1.329  1.00  0.00           C  
HETATM   31  C19 UNL     1       0.222  -1.055   1.318  1.00  0.00           C  
HETATM   32  N7  UNL     1      -4.442   0.498   0.297  1.00  0.00           N  
HETATM   33  C20 UNL     1      -3.566   1.486  -0.174  1.00  0.00           C  
HETATM   34  O7  UNL     1      -3.952   2.526  -0.741  1.00  0.00           O  
HETATM   35  H1  UNL     1     -10.149   1.015  -1.510  1.00  0.00           H  
HETATM   36  H2  UNL     1      -5.596   1.927  -3.000  1.00  0.00           H  
HETATM   37  H3  UNL     1      -8.653  -0.052   1.515  1.00  0.00           H  
HETATM   38  H4  UNL     1      -6.878  -0.561   2.977  1.00  0.00           H  
HETATM   39  H5  UNL     1      -4.426   0.612   2.909  1.00  0.00           H  
HETATM   40  H6  UNL     1      -4.490  -1.206   3.175  1.00  0.00           H  
HETATM   41  H7  UNL     1      -4.426  -1.550   0.730  1.00  0.00           H  
HETATM   42  H8  UNL     1      -2.302  -1.486   2.079  1.00  0.00           H  
HETATM   43  H9  UNL     1      -2.188   0.296   1.815  1.00  0.00           H  
HETATM   44  H10 UNL     1      -2.404  -1.002  -0.725  1.00  0.00           H  
HETATM   45  H11 UNL     1      -0.322  -1.093  -2.004  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.118  -1.316  -2.031  1.00  0.00           H  
HETATM   47  H13 UNL     1       4.089   0.545  -0.667  1.00  0.00           H  
HETATM   48  H14 UNL     1       6.249  -1.434   0.010  1.00  0.00           H  
HETATM   49  H15 UNL     1       6.006   1.551   0.619  1.00  0.00           H  
HETATM   50  H16 UNL     1       6.003   0.116   1.715  1.00  0.00           H  
HETATM   51  H17 UNL     1       8.419  -0.373   1.040  1.00  0.00           H  
HETATM   52  H18 UNL     1       8.128   1.270   1.805  1.00  0.00           H  
HETATM   53  H19 UNL     1       8.348   3.140  -1.218  1.00  0.00           H  
HETATM   54  H20 UNL     1       7.955  -0.666  -3.099  1.00  0.00           H  
HETATM   55  H21 UNL     1       2.160  -1.205   2.254  1.00  0.00           H  
HETATM   56  H22 UNL     1      -0.311  -0.981   2.280  1.00  0.00           H  
HETATM   57  H23 UNL     1      -2.477   1.338  -0.036  1.00  0.00           H  
CONECT    1    2    2   35
CONECT    2    3    8
CONECT    3    4    4
CONECT    4    5    6
CONECT    5   36
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   26   53
CONECT   27   28   28   29
CONECT   29   54
CONECT   30   31   31   55
CONECT   31   56
CONECT   32   33
CONECT   33   34   34   57
END

HMDB0258132
     RDKit          3D
5-Formlyl-5,6,7,8-tetrahydrofolic acid,calcium salt
 57 59  0  0  0  0  0  0  0  0999 V2000
   -9.7739    0.6906   -0.5962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4976    0.6619   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6389    1.0314   -1.4045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2990    0.9920   -1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3906    1.3607   -2.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8327    0.5592   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6820    0.1677    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0157    0.2360    0.7562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1656   -0.2860    2.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7472   -0.3588    2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0458   -0.6182    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -0.6625    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639   -0.9095    0.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -1.0255    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -1.1211   -1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -1.2441   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783   -1.2728    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -1.3937    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -2.4679    0.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160   -0.3293   -0.3173 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9941   -0.3810   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    0.5231    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9423    0.6245    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5679    1.2842   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921    1.0083   -0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9384    2.2054   -1.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822   -0.1999   -1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071    0.3052   -2.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7474   -0.5389   -2.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -1.1806    1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -1.0554    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417    0.4978    0.2968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656    1.4856   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515    2.5262   -0.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1489    1.0147   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5963    1.9272   -2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6525   -0.0515    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781   -0.5608    2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    0.6118    2.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4904   -1.2061    3.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4256   -1.5503    0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -1.4859    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879    0.2961    1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039   -1.0022   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222   -1.0927   -2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178   -1.3156   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885    0.5445   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2493   -1.4342    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064    1.5507    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    0.1161    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4185   -0.3727    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.2704    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3475    3.1405   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9555   -0.6664   -3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -1.2048    2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114   -0.9809    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    1.3375   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  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
  5 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
 26 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 33 57  1  0
M  END

Synonyms

Value	Source
Leucovorin	Kegg
Rescuvolin	Kegg
5-Formyltetrahydrofolate	Kegg
L(-)-5-Formyl-5,6,7,8-tetrahydrofolic acid	Kegg
5-Formyltetrahydrofolic acid	Generator
L(-)-5-Formyl-5,6,7,8-tetrahydrofolate	Generator
(6R,S)-5-Formyltetrahydrofolate	HMDB
10-Formyl-7,8-dihydrofolate	HMDB
10-Formyl-7,8-dihydrofolic acid	HMDB
5-Formyl-5,6,7,8-tetrahydrofolate	HMDB
5-Formyl-5,6,7,8-tetrahydrofolic acid	HMDB
5-Formyltetrahydropteroylglutamate	HMDB
5-Formyltetrahydropteroylglutamic acid	HMDB
Folinate	HMDB, Generator
Folinic acid	HMDB, MeSH
Folinic acid-SF	HMDB
L-Leucovorin	HMDB
L-N-[P-[[(2-amino-5-Formyl-5,6,7,8-tetrahydro-4-hydroxy-6-pteridinyl)methyl]amino]benzoyl]-glutamic acid	HMDB
Leucal	HMDB
Levoleucovorin	HMDB
N5-Formyl-5,6,7,8-tetrahydrofolate	HMDB
N5-Formyl-5,6,7,8-tetrahydrofolic acid	HMDB
N5-Formyltetrahydrofolate	HMDB
N5-Formyltetrahydrofolic acid	HMDB
Welcovorin	HMDB
Acid, folinic	MeSH, HMDB
Folinate, calcium	MeSH, HMDB
Leucovorin, (D)-isomer	MeSH, HMDB
Leucovorin, (DL)-isomer	MeSH, HMDB
Leucovorin, calcium (1:1) salt	MeSH, HMDB
5 Formyltetrahydrofolate	MeSH, HMDB
Citrovorum factor	MeSH, HMDB
Factor, citrovorum	MeSH, HMDB
Folinic acid SF	MeSH, HMDB
Leucovorin, calcium (1:1) salt, pentahydrate	MeSH, HMDB
Leukovorin	MeSH, HMDB
N(5)-Formyltetrahydrofolate	MeSH, HMDB
Leucovorin, (R)-isomer	MeSH, HMDB
Leucovorin, calcium (1:1) salt, (DL)-isomer	MeSH, HMDB
Leukovorum	MeSH, HMDB
Monosodium salt leucovorin	MeSH, HMDB
Wellcovorin	MeSH, HMDB
5 Formyltetrahydropteroylglutamate	MeSH, HMDB
Calcium folinate	MeSH, HMDB
Calcium leucovorin	MeSH, HMDB
Leucovorin, calcium	MeSH, HMDB
Leucovorin, monosodium salt	MeSH, HMDB
5-Formlyl-5,6,7,8-tetrahydrofolate,calcium salt	Generator

Molecular Formula

C₂₀H₂₃N₇O₇

Average Mass

473.4393

Monoisotopic Mass

473.165896125

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2C=O)C(O)=NC(=N)N3)C=C1)C(O)=O

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)

InChI Key

VVIAGPKUTFNRDU-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Tetrahydrofolic acids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-2.3	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	2.81	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	215.55 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	126.66 m³·mol⁻¹	ChemAxon
Polarizability	46.54 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-2332900000-5c40a0014d3bb486cb20	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0fk9-7225198000-aa48aa22224db36842c7	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_19) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_20) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0031900000-31498c227b611f3360ea	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-0393400000-f81606ae4f4b27aadbac	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-1591000000-825bc8196995ef0bc1e3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-203ae236b032df3233d7	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0umj-1131900000-5174748fd5288f6523fd	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9674000000-192da85bfca095ec870e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00b9-0018900000-5cbc8e2351f8b3ec2868	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0139300000-a45a2d1a5cd350ef7860	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0012-1956000000-611d4066a036a7ff475f	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0001900000-20cea700a6b8ce876f5e	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fb9-1304900000-85021f1e80280eb64d56	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fba-3517900000-75ddfa6e2a4565261466	2021-10-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-10-13	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant		Lactuca sativa	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0258132

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022689

KNApSAcK ID

Not Available

Chemspider ID

140

KEGG Compound ID

C03479

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for N5-Formyl-THF (MMDBc0032002)

MOL for #<Metabolite:0x00007fece8c3b590>

3D MOL for #<Metabolite:0x00007fece8c3b590>

3D SDF for #<Metabolite:0x00007fece8c3b590>

3D-SDF for #<Metabolite:0x00007fece8c3b590>

PDB for #<Metabolite:0x00007fece8c3b590>

3D PDB for #<Metabolite:0x00007fece8c3b590>

SMILES for #<Metabolite:0x00007fece8c3b590>

INCHI for #<Metabolite:0x00007fece8c3b590>

Structure for #<Metabolite:0x00007fece8c3b590>

3D Structure for #<Metabolite:0x00007fece8c3b590>