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CHEBI:58685 - 3''-deamino-3''-oxonicotianaminium(1−)

Default Structure
ChEBI IDCHEBI:58685
ChEBI Name3''-deamino-3''-oxonicotianaminium(1−)
Stars
ASCII Name3''-deamino-3''-oxonicotianaminium(1-)
DefinitionConjugate base of 3''-deamino-3''-oxonicotianamine.
Last Modified16 May 2014
DownloadsMolfile
FormulaC12H17N2O7
Net Charge-1
Average Mass301.275
Monoisotopic Mass301.10412
SMILESO=C([O-])C(=O)CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-/m0/s1
InChIKeyPSBHIGYNXQIUQY-YUMQZZPRSA-M
ChEBI Ontology
Outgoing Relation(s)
3''-deamino-3''-oxonicotianaminium(1−) (CHEBI:58685) is a tricarboxylic acid anion (CHEBI:35753)
3''-deamino-3''-oxonicotianaminium(1−) (CHEBI:58685) is conjugate base of 3''-deamino-3''-oxonicotianamine (CHEBI:38160)
Incoming Relation(s)
3''-deamino-3''-oxonicotianamine (CHEBI:38160) is conjugate acid of 3''-deamino-3''-oxonicotianaminium(1−) (CHEBI:58685)
IUPAC Name 
(2S)-1-{(3S)-3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl}azetidinium-2-carboxylate
UniProt Name  Source
3''-deamino-3''-oxonicotianamineUniProt