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CHEBI:217660 - 8-demethyl epothilone A 3-alpha-D-arabinofuranoside

ChEBI IDCHEBI:217660
ChEBI Name8-demethyl epothilone A 3-alpha-D-arabinofuranoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H45NO10S
Net Charge0
Average Mass611.754
Monoisotopic Mass611.27642
SMILESC/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCCC[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)C2O)CC(=O)O1
InChIInChI=1S/C30H45NO10S/c1-15(10-18-14-42-17(3)31-18)21-11-22-20(38-22)9-7-6-8-19(33)16(2)28(37)30(4,5)24(12-25(34)39-21)41-29-27(36)26(35)23(13-32)40-29/h10,14,16,19-24,26-27,29,32-33,35-36H,6-9,11-13H2,1-5H3/b15-10+/t16-,19+,20-,21+,22+,23-,24+,26-,27?,29-/m1/s1
InChIKeyKIRUUCDTXBZETK-IZLMMKDCSA-N
Species of MetaboliteComponentSourceComments
Sorangium cellulosum (ncbitaxon:56) - PubMed (19575038)
ChEBI Ontology
Outgoing Relation(s)
8-demethyl epothilone A 3-alpha-D-arabinofuranoside (CHEBI:217660) is a macrolide (CHEBI:25106)
IUPAC Name 
(1S,3S,7S,10R,11S,16R)-7-[(2S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
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78437584ChemSpider