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CHEBI:221719 - Mandelalide A

ChEBI IDCHEBI:221719
ChEBI NameMandelalide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H52O11
Net Charge0
Average Mass624.768
Monoisotopic Mass624.35096
SMILESCO[C@H]1[C@H](O[C@@H]2C[C@@H]3C/C=C/C(=O)O[C@@H](CO)C[C@@H](O)[C@H]4C[C@@H](C)[C@@H](C/C=C\C=C\[C@H](C)C[C@H](C2)O3)O4)O[C@@H](C)[C@H](O)[C@H]1O
InChIInChI=1S/C33H52O11/c1-19-9-6-5-7-11-27-20(2)14-28(44-27)26(35)17-25(18-34)42-29(36)12-8-10-22-15-24(16-23(13-19)41-22)43-33-32(39-4)31(38)30(37)21(3)40-33/h5-9,12,19-28,30-35,37-38H,10-11,13-18H2,1-4H3/b7-5-,9-6+,12-8+/t19-,20+,21-,22-,23+,24+,25+,26+,27+,28+,30-,31+,32+,33-/m0/s1
InChIKeyBJSSJVCQCFTQDJ-OTSRJQTQSA-N
Species of MetaboliteComponentSourceComments
Candidatus Didemnitutus mandela (ncbitaxon:2055843) - PubMed (29181447)
ChEBI Ontology
Outgoing Relation(s)
Mandelalide A (CHEBI:221719) is a macrolide (CHEBI:25106)
IUPAC Name 
(1R,3R,4E,6Z,9R,10R,12R,13R,15R,18E,21S,23R)-23-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,6,18-trien-17-one
Manual XrefsDatabases
29214876ChemSpider