CHEBI:216723 - (2S,3R,4S,5S,6S)-6-[(2R,5R)-5-[(2S,5R)-5-[(2R,3R,4R,5S,6S,7S,9S)-9-[(1R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]oxolan-2-yl]oxolan-2-yl]-2,3,5-trimethyloxane-2,4-diol

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ChEBI Name (2S,3R,4S,5S,6S)-6-[(2R,5R)-5-[(2S,5R)-5-[(2R,3R,4R,5S,6S,7S,9S)-9-[(1R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]oxolan-2-yl]oxolan-2-yl]-2,3,5-trimethyloxane-2,4-diol
ChEBI ID CHEBI:216723
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H64O12
Net Charge 0
Average Mass 688.896
Monoisotopic Mass 688.43978
InChI InChI=1S/C36H64O12/c1-18-29(37)20(3)35(8,39)47-30(18)25-14-13-23(44-25)24-15-16-28(45-24)34(7)32(42-11)21(4)36(48-34)19(2)26(41-10)17-27(46-36)31(38)33(6,43-12)22(5)40-9/h18-32,37-39H,13-17H2,1-12H3/t18-,19-,20+,21+,22-,23+,24-,25+,26-,27-,28+,29-,30-,31+,32+,33?,34+,35-,36-/m0/s1
InChIKey HRLMVMVJBWJIGC-SPGZVJOMSA-N
SMILES O1[C@](O)([C@@H]([C@@H](O)[C@@H]([C@H]1[C@@H]2O[C@@H]([C@H]3O[C@@H]([C@]4(O[C@]5(O[C@H]([C@@H](O)C(OC)([C@@H](OC)C)C)C[C@@H]([C@@H]5C)OC)[C@@H]([C@H]4OC)C)C)CC3)CC2)C)C)C
Metabolite of Species Details
Streptomycesspecies H668 (NCBI:txid585200) See: PubMed
ChEBI Ontology
Outgoing (2S,3R,4S,5S,6S)-6-[(2R,5R)-5-[(2S,5R)-5-[(2R,3R,4R,5S,6S,7S,9S)-9-[(1R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]oxolan-2-yl]oxolan-2-yl]-2,3,5-trimethyloxane-2,4-diol (CHEBI:216723) is a ketal (CHEBI:59777)
IUPAC Name
(2S,3R,4S,5S,6S)-6-[(2R,5R)-5-[(2S,5R)-5-[(2R,3R,4R,5S,6S,7S,9S)-9-[(1R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]oxolan-2-yl]oxolan-2-yl]-2,3,5-trimethyloxane-2,4-diol
Manual Xref Database
78440387 ChemSpider
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