Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:

Folate image

View large 3D structure

Molecular Formula: C19 H19 N7 O6

Natural Isotopic Abundance Mass: 441.3974600000

Mono-Isotopic Molecular Masses:

  • C12N14: 441.139681379
  • C13N14: 460.203423297
  • C12N15: 448.118925631
  • C13N15: 467.1826675495

InChI String: InChI=1S/C19H19N7O6/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/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1

canonical SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N

IUPAC: IUPAC openeye
(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

IUPAC traditional
(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]glutaric acid

(2S)-2-[[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]-oxo-methyl]amino]pentanedioic acid

IUPAC systematic
(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid

PubChem Substance (SID):   85165103   148901   3787
PubChem Compound (CID):   6037
KEGG: Compound ID   C00504
CAS Registry IDs:   33609-88-0   59-30-3   6484-89-5   36653-55-1
PDB Chemical Component   FA   FOL
Miscellaneous Databases and IDs:   ChemIDplus 000059303   EINECS 200-419-0   CCRIS 666   HSDB 2002

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,