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Human Metabolome Database Version 3.5

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Showing metabocard for Phosphoribulosylformimino-AICAR-P (HMDB12278)

Record Information
Version 3.5
Creation Date 2009-04-06 10:22:13 -0600
Update Date 2013-02-08 17:28:41 -0700
HMDB ID HMDB12278
Secondary Accession Numbers None
Metabolite Identification
Common Name Phosphoribulosylformimino-AICAR-P
Description Not Available
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. Phosphoribulosyl-formimino-aicar-p
  2. Phosphoribulosylformiminoaicar-phosphate
  3. Prfar
Chemical Formula C15H25N5O15P2
Average Molecular Weight 577.331
Monoisotopic Molecular Weight 577.082238179
IUPAC Name {[(2R,3R)-5-[(E)-N'-{4-carbamoyl-1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}methenimidamido]-2,3-dihydroxy-4-oxopentyl]oxy}phosphonic acid
Traditional IUPAC Name [(2R,3R)-5-[(E)-N'-{5-carbamoyl-3-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}methenimidamido]-2,3-dihydroxy-4-oxopentyl]oxyphosphonic acid
CAS Registry Number Not Available
SMILES O[C@H](COP(=O)(O)O)[C@@H](O)C(=O)CN\C=N\C1=C(C(=O)N)N=CN1[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O
InChI Identifier InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8+,10+,11+,12+,15+/m1/s1
InChI Key BLKFNHOCHNCLII-IIZOACFYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Nucleosides, Nucleotides, and Analogues
Class Imidazole Nucleosides and Nucleotides
Sub Class 1-Phosphoribosyl-imidazoles
Other Descriptors
  • 1-Ribosyl-imidazolecarboxamides
  • Aromatic Heteropolycyclic Compounds
Substituents
  • 1,2 Diol
  • 1,3 Aminoalcohol
  • Acyloin
  • Alpha Aminoketone
  • Alpha Ketoaldehyde
  • Beta Ketoaldehyde
  • Carboxamide Group
  • Carboxylic Acid Amidine
  • Glycosyl Compound
  • Imidazole
  • Imidazolyl Carboxylic Acid Derivative
  • Ketone
  • Monosaccharide Phosphate
  • N Glycosyl Compound
  • Organic Hypophosphite
  • Organic Phosphite
  • Oxolane
  • Pentose Monosaccharide
  • Phosphoric Acid Ester
  • Primary Carboxylic Acid Amide
  • Saccharide
  • Secondary Alcohol
Direct Parent 1-Phosphoribosyl-imidazoles
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 5.21 g/L ALOGPS
LogP -1.96 ALOGPS
LogP -5.7 ChemAxon
LogS -2.04 ALOGPS
pKa (strongest acidic) 1.3 ChemAxon
pKa (strongest basic) 7.35 ChemAxon
Hydrogen Acceptor Count 16 ChemAxon
Hydrogen Donor Count 10 ChemAxon
Polar Surface Area 326.04 A2 ChemAxon
Rotatable Bond Count 13 ChemAxon
Refractivity 116.21 ChemAxon
Polarizability 48.23 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge -3 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB028910
KNApSAcK ID Not Available
Chemspider ID Not Available
KEGG Compound ID C04916 Link_out
BioCyc ID PHOSPHORIBULOSYL-FORMIMINO-AICAR-P Link_out
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB12278 Link_out
Metagene Link HMDB12278 Link_out
METLIN ID Not Available
PubChem Compound 53481398 Link_out
PDB ID Not Available
ChEBI ID Not Available
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available