CHEBI:221719 - Mandelalide A

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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 Mandelalide A
ChEBI ID CHEBI:221719
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H52O11
Net Charge 0
Average Mass 624.768
Monoisotopic Mass 624.35096
InChI InChI=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
InChIKey BJSSJVCQCFTQDJ-OTSRJQTQSA-N
SMILES O=C1O[C@H](C[C@@H](O)[C@@H]2O[C@H](CC=CC=C[C@@H](C[C@H]3O[C@@H](CC=C1)C[C@@H](O[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4OC)O)C)C3)C)[C@@H](C2)C)CO
Metabolite of Species Details
Candidatus Didemnitutus mandela (NCBI:txid2055843) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
29214876 ChemSpider
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