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CHEBI:80731 - Halichondrin B

ChEBI IDCHEBI:80731
ChEBI NameHalichondrin B
Stars
DownloadsMolfile
FormulaC60H86O19
Net Charge0
Average Mass1111.329
Monoisotopic Mass1110.57633
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@@]%10([H])C[C@@]%11([H])O[C@]%12(C[C@@]%11([H])O[C@@]%10([H])[C@H](C)[C@@]9([H])OC(=O)C1)C[C@]1([H])O[C@@]9(C[C@H](C)[C@]1([H])O%12)C[C@H](C)[C@]1([H])O[C@]([H])([C@@H](O)C[C@@H](O)CO)C[C@]1([H])O9)O8)O7)C[C@]5([H])O[C@@]4([H])[C@@]([H])(O6)[C@@]3([H])O2
InChIInChI=1S/C60H86O19/c1-26-13-33-7-9-37-27(2)14-35(65-37)11-12-58-23-46-54(78-58)55-56(72-46)57(79-58)53-38(69-55)10-8-34(67-53)16-48(64)73-52-31(6)51-43(68-42(52)17-39(66-33)30(26)5)19-41-45(71-51)22-60(74-41)24-47-50(77-60)29(4)21-59(76-47)20-28(3)49-44(75-59)18-40(70-49)36(63)15-32(62)25-61/h26,28-29,31-47,49-57,61-63H,2,5,7-25H2,1,3-4,6H3/t26-,28+,29+,31+,32-,33+,34-,35+,36+,37+,38+,39-,40+,41-,42+,43+,44+,45-,46+,47+,49+,50+,51+,52-,53+,54+,55+,56-,57+,58+,59-,60+/m1/s1
InChIKeyFXNFULJVOQMBCW-JWNPXFETSA-N
ChEBI Ontology
Outgoing Relation(s)
Halichondrin B (CHEBI:80731) is a furopyran (CHEBI:74927)
Manual XrefsDatabases
C16791KEGG COMPOUND
Registry NumbersSources
CAS:103614-76-2KEGG COMPOUND