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CHEBI:224524 - Halichoblelide

ChEBI IDCHEBI:224524
ChEBI NameHalichoblelide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H86O19
Net Charge0
Average Mass1039.263
Monoisotopic Mass1038.57633
SMILESCC[C@@H]1[C@@H](O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)[C@@H](OC(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(O)C[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C=C/C=C/[C@@H]2C)O[C@H]1C
InChIInChI=1S/C54H86O19/c1-13-36-33(10)73-54(64,25-40(36)68-43-23-38(55)47(61)34(11)65-43)31(8)46(60)29(6)50-27(4)20-16-18-21-41(57)69-49(26(3)19-15-17-22-42(58)70-50)28(5)45(59)30(7)52(63)72-53-51(37(14-2)32(9)67-53)71-44-24-39(56)48(62)35(12)66-44/h15-22,26-40,43-51,53,55-56,59-62,64H,13-14,23-25H2,1-12H3/b19-15+,20-16+,21-18+,22-17+/t26-,27-,28-,29-,30-,31-,32-,33+,34-,35-,36+,37-,38-,39-,40+,43-,44-,45+,46+,47+,48+,49-,50-,51+,53+,54+/m0/s1
InChIKeyWHGMZPUQBXTMDL-FLCDBGADSA-N
Species of MetaboliteComponentSourceComments
Streptomyces hygroscopicus (ncbitaxon:1912) - DOI (10.1016/s0040-4039(02)00102-8)
ChEBI Ontology
Outgoing Relation(s)
Halichoblelide (CHEBI:224524) is a macrolide (CHEBI:25106)
IUPAC Name 
[(2R,3R,4S,5S)-3-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5-methyloxolan-2-yl] (2S,3R,4S)-4-[(2S,3S,4E,6E,10S,11S,12E,14E)-10-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-hydroxy-2-methylpentanoate
Manual XrefsDatabases
10263506ChemSpider