10-formyldihydrofolate (PAMDB120114)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120114
Identification
Name: 10-formyldihydrofolate
Description:Dianion of 10-formyldihydrofolic acid arising from deprotonation of both carboxylic acid functions.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C20H19N7O7
Average Molecular Weight: 469.413
Monoisotopic Molecular Weight: 471.15024
InChI Key: UXFQDXABPXWSTK-ZDUSSCGKSA-L
InChI:InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t13-/m0/s1
CAS number: Not Available
IUPAC Name:N-(4-{N-[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]formamido}benzoyl)-L-glutamate
Traditional IUPAC Name: Not Available
SMILES:C2(C(CN(C=O)C1(C=CC(C(=O)NC(C(=O)[O-])CCC([O-])=O)=CC=1))=NC3(C(=O)NC(N)=NC(N2)=3))
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as dihydrofolic acids and derivatives. These are heterocyclic compounds based on the 5,6-dihydropteroic acid/7,8-dihydropteroic acid skeleton conjugated with one or more L-glutamic acid units (or derivative thereof).
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Pteridines and derivatives
Sub ClassPterins and derivatives
Direct Parent Dihydrofolic acids and derivatives
Alternative Parents
Substituents
  • Dihydrofolic acid or derivatives
  • Glutamic acid or derivatives
  • Hippuric acid
  • Acylaminobenzoic acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Hippuric acid or derivatives
  • Alpha-amino acid or derivatives
  • Benzamide
  • Benzoic acid or derivatives
  • Anilide
  • Benzoyl
  • Aminopyrimidine
  • Pyrimidone
  • Secondary aliphatic/aromatic amine
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Pyrimidine
  • Imidolactam
  • Benzenoid
  • Vinylogous amide
  • Heteroaromatic compound
  • Tertiary carboxylic acid amide
  • Lactam
  • Ketimine
  • Amino acid
  • Amino acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Azacycle
  • Secondary amine
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • a folate (CPD-212)
Physical Properties
State: Not Available
Charge:-2
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight469.414 g/molPubChem
XLogP3-AA-0.2 PubChem
Hydrogen Bond Donor Count4 PubChem
Hydrogen Bond Acceptor Count9 PubChem
Rotatable Bond Count7 PubChem
Exact Mass469.135 g/molPubChem
Monoisotopic Mass469.135 g/molPubChem
Topological Polar Surface Area222 A^2PubChem
Heavy Atom Count34 PubChem
Formal Charge-2 PubChem
Complexity955 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count1 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
CPD-14931 → 10-formyldihydrofolate + Water
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PUBCHEM21124729
    CHEBI57452
    CHEMSPIDER19990666