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CHEBI:70711 - eribulin(1+)

ChEBI IDCHEBI:70711
ChEBI Nameeribulin(1+)
Stars
DefinitionAn organic cation that is the conjugate acid of eribulin, obtained by protonation of the primary amino function.
Last Modified19 October 2012
SubmitterSteve
DownloadsMolfile
FormulaC40H60NO11
Net Charge+1
Average Mass730.916
Monoisotopic Mass730.41609
SMILES[H][C@@]12CC[C@]3([H])O[C@@]4([H])[C@H]5O[C@]6(CC[C@@]7([H])CC(=C)[C@]([H])(CC[C@@]8([H])C[C@@H](C)C(=C)[C@@]([H])(C[C@]9([H])O[C@H](C[C@H](O)C[NH3+])[C@H](OC)[C@@]9([H])CC(=O)C1)O8)O7)C[C@@]5([H])O[C@@]4([H])[C@@]([H])(O6)[C@@]3([H])O2
InChIInChI=1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3/p+1/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+/m1/s1
InChIKeyUFNVPOGXISZXJD-JBQZKEIOSA-O
ChEBI Ontology
Outgoing Relation(s)
eribulin(1+) (CHEBI:70711) is a ammonium ion derivative (CHEBI:35274)
eribulin(1+) (CHEBI:70711) is a organic cation (CHEBI:25697)
eribulin(1+) (CHEBI:70711) is conjugate acid of eribulin (CHEBI:63587)
Incoming Relation(s)
eribulin mesylate (CHEBI:70710) has part eribulin(1+) (CHEBI:70711)
eribulin (CHEBI:63587) is conjugate base of eribulin(1+) (CHEBI:70711)
IUPAC Name 
2-(3-azaniumyl-2-hydroxypropyl)hexacosahydro-3-methoxy-26-methyl-20,27-bis(methylene)11,15-18,21-24,28-triepoxy-7,9-ethano-12,15-methano-9H,15H-furo(3,2-i)furo(2',3'-5,6)pyrano(4,3-b)(1,4)dioxacyclopentacosin-5-(4H)-one
Synonym  Source
eribulin cationChEBI