Showing metabocard for Alendronic acid (BMDB0001915)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:48:57 UTC
Update Date2020-05-11 20:48:54 UTC
BMDB IDBMDB0001915
Secondary Accession Numbers
  • BMDB01915
Metabolite Identification
Common NameAlendronic acid
DescriptionAlendronic acid, also known as alendronate or acido alendronico, belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms. Based on a literature review a significant number of articles have been published on Alendronic acid.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(4-Amino-1-hydroxybutylidene)bisphosphonic acidChEBI
Acide alendroniqueChEBI
Acido alendronicoChEBI
Acidum alendronicumChEBI
AlendronateChEBI
(4-Amino-1-hydroxybutylidene)bisphosphonateGenerator
4-Amino-1-hydroxybutylidene 1,1-biphosphonateMeSH
Alendronate monosodium salt, trihydrateMeSH
Alendronate sodiumMeSH
Aminohydroxybutane bisphosphonateMeSH
FosamaxMeSH
Alendronate sodium hydrateHMDB
Sodium, alendronateMeSH, HMDB
4 amino 1 Hydroxybutylidene 1,1 biphosphonateMeSH, HMDB
Bisphosphonate, aminohydroxybutaneMeSH, HMDB
Chemical FormulaC4H13NO7P2
Average Molecular Weight249.096
Monoisotopic Molecular Weight249.016724799
IUPAC Name(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid
Traditional Namealendronate
CAS Registry Number66376-36-1
SMILES
NCCCC(O)(P(O)(O)=O)P(O)(O)=O
InChI Identifier
InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)
InChI KeyOGSPWJRAVKPPFI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphonic acids and derivatives
Sub ClassBisphosphonates
Direct ParentBisphosphonates
Alternative Parents
Substituents
  • Bisphosphonate
  • Organophosphonic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organophosphorus compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.3ALOGPS
logP-4.2ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)0.69ChemAxon
pKa (Strongest Basic)9.91ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area161.31 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity47.37 m³·mol⁻¹ChemAxon
Polarizability19.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Intestine
  • Prostate Tissue
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
IntestineExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Prostate TissueExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0001915
DrugBank IDDB00630
Phenol Explorer Compound IDNot Available
FooDB IDFDB022734
KNApSAcK IDNot Available
Chemspider ID2004
KEGG Compound IDC07752
BioCyc IDALENDRONATE
BiGG IDNot Available
Wikipedia LinkAlendronic_acid
METLIN ID818
PubChem Compound2088
PDB IDNot Available
ChEBI ID2567
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available