Showing Metabocard for 5-formimidoyltetrahydrofolate (BASm0002714)

Common Name5-formimidoyltetrahydrofolate
Description5-Formiminotetrahydrofolic acid is a substrate for Formimidoyltransferase-cyclodeaminase.
Structure
Molecular FormulaC20H24N8O6
Average Mass472.45460
Monoisotopic Mass472.18188
IUPAC Name2-[(4-{[(2-amino-5-carboximidoyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
Traditional Name2-[(4-{[(2-amino-5-carboximidoyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
CAS Registry Number2311-81-1
SMILESN=CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1
InChI IdentifierInChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)
InChI KeyYCWUVLPMLLBDCU-UHFFFAOYSA-N
CHEBI IDCHEBI:57456
HMDB IDHMDB0001534
Pathways
NameSMPDB/PathBank
One carbon pool by folate
Histidine metabolism
Histidinemia
Methotrexate Action Pathway
Methylenetetrahydrofolate Reductase Deficiency (MTHFRD)
Folate malabsorption, hereditary
StateSolid
Water Solubility1.63e-01 g/l
logP-1.83
logS-3.46
pKa (Strongest Acidic)2.86
pKa (Strongest Basic)6.04
Hydrogen Acceptor Count12
Hydrogen Donor Count8
Polar Surface Area222.33 Ų
Rotatable Bond Count9
Physiological Charge-2
Formal Charge0
Refractivity139.53 m³·mol⁻¹
Polarizability47.06

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