Marvin  12140714492D          

 32 34  0  0  1  0            999 V2000
   -0.7145   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.6502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.0627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5736    2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    4.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 31  1  2  0  0  0  0
 31  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 29  6  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
 21 19  1  1  0  0  0
 27 20  2  0  0  0  0
 21 25  1  0  0  0  0
 21 23  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7  8  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <ID>
CHEBI:15635

> <NAME>
(6S)-5,6,7,8-tetrahydrofolic acid

> <DEFINITION>
A derivative of folic acid in which the pteridine ring is fully reduced; it is the parent compound of a variety of coenzymes that serve as carriers of one-carbon groups in metabolic reactions.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:15220; CHEBI:9482; CHEBI:46069; CHEBI:10931; CHEBI:12075; CHEBI:18606

> <SYNONYM>
THF; Tetrahydrofolic acid; Tetrahydrofolate; N-(5,6,7,8-tetrahydropteroyl)-L-glutamic acid; 5,6,7,8-Tetrahydrofolate; (6S)-THFA; (6S)-Tetrahydrofolic acid; (6S)-Tetrahydrofolate; (6S)-tetrahydrofolate; (6S)-H4folate; (6S)-5,6,7,8-tetrahydropteroylglutamate; (6S)-5,6,7,8-TETRAHYDROFOLATE; (6S)-5,6,7,8-tetrahydrofolate

> <IUPAC_NAME>
N-[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid

> <FORMULA>
C19H23N7O6

> <MASS>
445.42950

> <MONOISOTOPIC_MASS>
445.17098

> <CHARGE>
0

> <SMILES>
Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1

> <INCHI>
InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1

> <INCHIKEY>
MSTNYGQPCMXVAQ-RYUDHWBXSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
101190

> <CAS_REGISTRY_NUMBER>
135-16-0

> <CHEMIDPLUS>
135-16-0

> <DRUGBANK_ACCESSION>
DB02031

> <KEGG_COMPOUND_ACCESSION>
C00101

> <PDBECHEM_ACCESSION>
THG

$$$$