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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 8-demethyl epothilone A 3-alpha-D-arabinofuranoside
ChEBI ID CHEBI:217660
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H45NO10S
Net Charge 0
Average Mass 611.750
Monoisotopic Mass 611.27642
InChI InChI=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
InChIKey KIRUUCDTXBZETK-IZLMMKDCSA-N
SMILES S1C(=NC(=C1)/C=C(/[C@H]2OC(=O)C[C@H](O[C@H]3O[C@H](CO)[C@H](C3O)O)C(C(=O)[C@@H]([C@@H](O)CCCC[C@@H]4[C@H](C2)O4)C)(C)C)\C)C
Metabolite of Species Details
Sorangium cellulosum (NCBI:txid56) See: PubMed
ChEBI Ontology
Outgoing 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
Manual Xref Database
78437584 ChemSpider
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