diphthinate (CHEBI:58361)

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ChEBI Name	diphthinate

ChEBI ID	CHEBI:58361

Definition	An amino acid zwitterion that is the conjugate base of cationic diphthine, formed via deprotonation of both carboxy groups and protonation of the primary amino group; major species at pH 7.3.

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

Supplier Information

Download	Molfile XML SDF

Formula

C13H22N4O4

Net Charge

Average Mass

298.33820

Monoisotopic Mass

298.16411

InChI

InChI=1S/C13H22N4O4/c1-17(2,3)10(13(20)21)4-5-11-15-7-8(16-11)6-9(14)12(18)19/h7,9-10H,4-6,14H2,1-3H3,(H2-,15,16,18,19,20,21)/t9-,10-/m0/s1

InChIKey

CBQVLMCHMFGPMX-UWVGGRQHSA-N

SMILES

C[N+](C)(C)[C@@H](CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C([O-])=O

ChEBI Ontology
Outgoing	diphthinate (CHEBI:58361) is a amino acid zwitterion (CHEBI:35238) diphthinate (CHEBI:58361) is conjugate base of diphthine (CHEBI:18054)

Incoming	diphthine (CHEBI:18054) is conjugate acid of diphthinate (CHEBI:58361)

IUPAC Name

(2S)-4-{4-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl}-2-(trimethylazaniumyl)butanoate

Last Modified

14 August 2014