CHEBI:226646 - 17-bromo-4-hydroperoxyoscillatoxin B2

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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 17-bromo-4-hydroperoxyoscillatoxin B2
ChEBI ID CHEBI:226646
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H45BrO11
Net Charge 0
Average Mass 685.605
Monoisotopic Mass 684.21452
InChI InChI=1S/C32H45BrO11/c1-17(8-11-23(39-7)21-12-20(35)9-10-22(21)33)29-18(2)25-15-32(43-29)30(4,5)16-31(6,44-38)26(42-32)14-28(37)40-24(19(3)34)13-27(36)41-25/h9-10,12,14,17-19,23-25,29,34-35,38H,8,11,13,15-16H2,1-7H3/b26-14+/t17-,18-,19+,23-,24+,25-,29+,31-,32+/m0/s1
InChIKey IXKNJBBLNNUXPK-MLNBSDNUSA-N
SMILES BrC1=C(C=C(O)C=C1)[C@@H](OC)CC[C@@H]([C@H]2O[C@]34OC(=CC(=O)O[C@H](CC(O[C@H]([C@@H]2C)C3)=O)[C@H](O)C)[C@](OO)(C)CC4(C)C)C
Metabolite of Species Details
Moorena producens (NCBI:txid1155739) See: DOI
ChEBI Ontology
Outgoing 17-bromo-4-hydroperoxyoscillatoxin B2 (CHEBI:226646) is a macrolide (CHEBI:25106)
IUPAC Name
(1S,3R,4S,5S,9R,12Z,14S)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-14-hydroperoxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-12-ene-7,11-dione
Manual Xref Database
73930325 ChemSpider
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