CHEBI:70711 - eribulin(1+)

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ChEBI Name eribulin(1+)
ChEBI ID CHEBI:70711
Definition An organic cation that is the conjugate acid of eribulin, obtained by protonation of the primary amino function.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C40H60NO11
Net Charge +1
Average Mass 730.90450
Monoisotopic Mass 730.41609
InChI InChI=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
InChIKey UFNVPOGXISZXJD-JBQZKEIOSA-O
SMILES [H][C@@]12CC[C@]3([H])O[C@@]([H])(CC[C@@]45C[C@]6([H])O[C@]7([H])[C@@]([H])(O[C@@]8([H])CC[C@]([H])(CC(=O)C[C@]9([H])[C@@H](OC)[C@@H](C[C@H](O)C[NH3+])O[C@@]9([H])C[C@@]([H])(O1)C(=C)[C@H](C)C2)O[C@]8([H])[C@]7([H])O4)[C@H]6O5)CC3=C
ChEBI Ontology
Outgoing 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 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 cation ChEBI
Last Modified
19 October 2012