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CHEBI:221726 - Mandelalide B

ChEBI IDCHEBI:221726
ChEBI NameMandelalide B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H58O13
Net Charge0
Average Mass710.858
Monoisotopic Mass710.38774
SMILESCCCC(=O)O[C@H]1C[C@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3OC)C[C@@H](C[C@@H](C)/C=C/C=C\C[C@H]3O[C@H](C[C@H]3C)[C@H](O)C[C@@H]3C[C@]1(O)C(=O)O3)O2
InChIInChI=1S/C37H58O13/c1-6-10-31(39)50-30-18-25-16-24(47-35-34(44-5)33(41)32(40)22(4)45-35)15-23(46-25)13-20(2)11-8-7-9-12-28-21(3)14-29(49-28)27(38)17-26-19-37(30,43)36(42)48-26/h7-9,11,20-30,32-35,38,40-41,43H,6,10,12-19H2,1-5H3/b9-7-,11-8+/t20-,21+,22-,23+,24-,25+,26+,27+,28+,29+,30-,32+,33+,34+,35-,37+/m0/s1
InChIKeyXPUZQNDQEJOFMQ-SFDSWZHVSA-N
Species of MetaboliteComponentSourceComments
Candidatus Didemnitutus mandela (ncbitaxon:2055843) - PubMed (29181447)
ChEBI Ontology
Outgoing Relation(s)
Mandelalide B (CHEBI:221726) is a macrolide (CHEBI:25106)
IUPAC Name 
[(1R,3S,4R,7R,9R,10R,12R,13R,15Z,17E,19R,21R,23S)-23-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
Manual XrefsDatabases
29214877ChemSpider