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CHEBI:76810 - demethyllactenocin(1+)

ChEBI IDCHEBI:76810
ChEBI Namedemethyllactenocin(1+)
Stars
DefinitionAn organic cation that is the conjugate acid of demethyllactenocin, obtained by protonation of the tertiary amino group; major species at pH 7.3.
Last Modified17 January 2014
SubmitterKAX
DownloadsMolfile
FormulaC37H62NO14
Net Charge+1
Average Mass744.896
Monoisotopic Mass744.41648
SMILESCC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C37H61NO14/c1-9-27-24(17-48-36-34(47)33(46)31(44)22(6)49-36)14-18(2)10-11-25(40)19(3)15-23(12-13-39)35(20(4)26(41)16-28(42)51-27)52-37-32(45)29(38(7)8)30(43)21(5)50-37/h10-11,13-14,19-24,26-27,29-37,41,43-47H,9,12,15-17H2,1-8H3/p+1/b11-10+,18-14+/t19-,20+,21-,22-,23+,24-,26-,27-,29+,30-,31-,32-,33-,34-,35-,36-,37+/m1/s1
InChIKeyQZCOVMJUGCBXHV-AVCFMDPFSA-O
ChEBI Ontology
Outgoing Relation(s)
demethyllactenocin(1+) (CHEBI:76810) is a ammonium ion derivative (CHEBI:35274)
demethyllactenocin(1+) (CHEBI:76810) is a organic cation (CHEBI:25697)
demethyllactenocin(1+) (CHEBI:76810) is conjugate acid of demethyllactenocin (CHEBI:29572)
Incoming Relation(s)
lactenocin(1+) (CHEBI:194319) has functional parent demethyllactenocin(1+) (CHEBI:76810)
demethyllactenocin (CHEBI:29572) is conjugate base of demethyllactenocin(1+) (CHEBI:76810)
IUPAC Name 
[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-dideoxy-3-(dimethylazaniumyl)-β-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-β-D-allopyranoside
UniProt Name  Source
demethyllactenocinUniProt
Manual XrefsDatabases
CPD-15943MetaCyc