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CHEBI:227014 - 3-methoxyaplysiatoxin

ChEBI IDCHEBI:227014
ChEBI Name3-methoxyaplysiatoxin
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SubmitterMetaboLights
DownloadsMolfile
FormulaC33H49BrO10
Net Charge0
Average Mass685.649
Monoisotopic Mass684.25091
SMILESCO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](OC)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cc(O)ccc1Br
InChIInChI=1S/C33H49BrO10/c1-18(9-12-25(39-7)23-13-22(36)10-11-24(23)34)30-20(3)27-16-33(43-30)31(5,6)15-19(2)32(40-8,44-33)17-29(38)41-26(21(4)35)14-28(37)42-27/h10-11,13,18-21,25-27,30,35-36H,9,12,14-17H2,1-8H3/t18-,19+,20-,21+,25-,26+,27-,30+,32-,33-/m0/s1
InChIKeyUXOISVYMJRJIJA-OBDIUVDCSA-N
Species of MetaboliteComponentSourceComments
Trichodesmium erythraeum (ncbitaxon:1206) - PubMed (24394406)
ChEBI Ontology
Outgoing Relation(s)
3-methoxyaplysiatoxin (CHEBI:227014) is a macrolide (CHEBI:25106)
IUPAC Name 
(1S,3R,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-9-[(1R)-1-hydroxyethyl]-13-methoxy-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
Manual XrefsDatabases
32674735ChemSpider