alendronic acid (CHEBI:2567)

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ChEBI Name	alendronic acid

ChEBI ID	CHEBI:2567

Definition	A 1,1-bis(phosphonic acid) that is methanebis(phosphonic acid) in which the two methylene hydrogens are replaced by hydroxy and 3-aminopropyl groups.

Stars	This entity has been manually annotated by the ChEBI Team.

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Formula

C4H13NO7P2

Net Charge

Average Mass

249.09600

Monoisotopic Mass

249.01673

InChI

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)

InChIKey

OGSPWJRAVKPPFI-UHFFFAOYSA-N

SMILES

NCCCC(O)(P(O)(O)=O)P(O)(O)=O

Roles Classification
Chemical Role(s):	Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound )

Biological Role(s):	EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor An EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor that interferes with the action of dimethylallyltranstransferase (EC 2.5.1.1).

Application(s):	bone density conservation agent An agent that inhibits bone resorption and/or favor bone mineralization and bone regeneration. Used to heal bone fractures and to treat bone diseases such as osteopenia and osteoporosis.

ChEBI Ontology
Outgoing	alendronic acid (CHEBI:2567) has role bone density conservation agent (CHEBI:50646) alendronic acid (CHEBI:2567) has role EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor (CHEBI:50643) alendronic acid (CHEBI:2567) is a 1,1-bis(phosphonic acid) (CHEBI:77383) alendronic acid (CHEBI:2567) is a primary amino compound (CHEBI:50994) alendronic acid (CHEBI:2567) is conjugate acid of alendronate(1-) (CHEBI:50647)

Incoming	alendronate(1-) (CHEBI:50647) is conjugate base of alendronic acid (CHEBI:2567)

IUPAC Name

(4-amino-1-hydroxybutane-1,1-diyl)bis(phosphonic acid)

Synonyms	Sources
(4-Amino-1-hydroxybutylidene)bisphosphonic acid	KEGG COMPOUND
Alendronate	KEGG COMPOUND
Alendronic acid	KEGG COMPOUND

Last Modified

22 February 2017