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CHEBI:141048 - nocamycin E(2−)

Default Structure
ChEBI IDCHEBI:141048
ChEBI Namenocamycin E(2−)
Stars
ASCII Namenocamycin E(2-)
DefinitionA carboxylic acid dianion that is a dianion resulting from the deprotonation of the carboxy group and the enol group of nocamycin E. The major species at pH 7.3.
Last Modified26 February 2024
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC25H29NO9
Net Charge-2
Average Mass487.505
Monoisotopic Mass487.18533
SMILES[H][C@]1([C@H](C)/C=C(C)/C=C/C([O-])=C2/C(=O)CNC2=O)O[C@@]23O[C@]([H])(C(=O)C[C@]2(C)O[C@H](C)[C@@H]3C(=O)[O-])[C@@H]1C
InChIInChI=1S/C25H31NO9/c1-11(6-7-15(27)18-17(29)10-26-22(18)30)8-12(2)20-13(3)21-16(28)9-24(5)25(34-20,35-21)19(23(31)32)14(4)33-24/h6-8,12-14,19-21,27H,9-10H2,1-5H3,(H,26,30)(H,31,32)/p-2/b7-6+,11-8+,18-15+/t12-,13-,14-,19-,20-,21+,24+,25+/m1/s1
InChIKeyYDAVVQGHGNWHJN-QOYUFUAZSA-L
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
nocamycin E(2−) (CHEBI:141048) has role bacterial metabolite (CHEBI:76969)
nocamycin E(2−) (CHEBI:141048) is a carboxylic acid dianion (CHEBI:38716)
nocamycin E(2−) (CHEBI:141048) is conjugate base of nocamycin E (CHEBI:141187)
Incoming Relation(s)
nocamycin E (CHEBI:141187) is conjugate acid of nocamycin E(2−) (CHEBI:141048)
IUPAC Name 
(2R,3S,3aS,5R,6R,7S,9aS)-5-[(2R,3E,5E,7E)-7-(2,4-dioxopyrrolidin-3-ylidene)-4-methyl-7-oxidohepta-3,5-dien-2-yl]-2,6,9a-trimethyl-8-oxooctahydro-3a,7-epoxyfuro[3,2-b]oxocine-3-carboxylate
Synonym  Source
(1S,2S,3R,5S,8S,9R,10R)-10-[(2R,3E,5E,7E)-7-(2,4-dioxopyrrolidin-3-ylidene)-4-methyl-7-oxidohepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylateIUPAC
UniProt Name  Source
nocamycin EUniProt
Manual XrefsDatabases
CPD-20546MetaCyc
Citations