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Showing Compound NMNH (FDB031058)

Record Information
Version1.0
Creation date2015-05-07 20:54:59 UTC
Update date2019-11-26 03:22:06 UTC
Primary IDFDB031058
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameNMNH
DescriptionNmnh is a member of the class of compounds known as nicotinamide nucleotides. Nicotinamide nucleotides are pyridine nucleotides, in which the pyridine base is nicotinamide or a derivative thereof. Nmnh is soluble (in water) and a moderately acidic compound (based on its pKa). Nmnh can be found in a number of food items such as yautia, common grape, rocket salad (sspecies), and oval-leaf huckleberry, which makes nmnh a potential biomarker for the consumption of these food products.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility44 g/LALOGPS
logP-1.4ALOGPS
logP-2.4ChemAxon
logS-0.92ALOGPS
pKa (Strongest Acidic)1.24ChemAxon
pKa (Strongest Basic)-0.23ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area168.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity70.47 m³·mol⁻¹ChemAxon
Polarizability29.34 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H15N2O8P
IUPAC name[5-(3-carbamoyl-1,4-dihydropyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
InChI IdentifierInChI=1S/C11H17N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1,3-4,7-9,11,14-15H,2,5H2,(H2,12,16)(H2,17,18,19)/p-2
InChI KeyXQHMUSRSLNRVGA-UHFFFAOYSA-L
Isomeric SMILESNC(=O)C1=CN(C=CC1)C1OC(COP([O-])([O-])=O)C(O)C1O
Average Molecular Weight334.222
Monoisotopic Molecular Weight334.057699609
Classification
Description Belongs to the class of organic compounds known as nicotinamide nucleotides. These are pyridine nucleotides, in which the pyridine base is nicotinamide or a derivative thereof.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPyridine nucleotides
Sub ClassNicotinamide nucleotides
Direct ParentNicotinamide nucleotides
Alternative Parents
Substituents
  • Nicotinamide-nucleotide
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • Monosaccharide phosphate
  • N-substituted nicotinamide
  • Pentose monosaccharide
  • Dihydropyridine
  • Hydropyridine
  • Monosaccharide
  • Alkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Vinylogous amide
  • Tetrahydrofuran
  • Carboxamide group
  • 1,2-diol
  • Secondary alcohol
  • Primary carboxylic acid amide
  • Organoheterocyclic compound
  • Azacycle
  • Enamine
  • Oxacycle
  • Carboxylic acid derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
SpectraNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference