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CHEBI:230869 - Aplysiatoxin, 17-debromo-

ChEBI IDCHEBI:230869
ChEBI NameAplysiatoxin, 17-debromo-
Stars
Last Modified29 July 2024
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H48O10
Net Charge0
Average Mass592.726
Monoisotopic Mass592.32475
SMILESCOC(CCC(C)C1OC23CC(OC(=O)CC(C(C)O)OC(=O)CC(O)(O2)C(C)CC3(C)C)C1C)c1cccc(O)c1
InChIInChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3
InChIKeyREAZZDPREXHWNV-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
Aplysiatoxin, 17-debromo- (CHEBI:230869) is a macrolide (CHEBI:25106)
IUPAC Name 
13-hydroxy-9-(1-hydroxyethyl)-3-[5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
Manual XrefsDatabases
2861ChemSpider
HMDB0248517HMDB