CHEBI:230869 - Aplysiatoxin, 17-debromo-

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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 Aplysiatoxin, 17-debromo-
ChEBI ID CHEBI:230869
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H48O10
Net Charge 0
Average Mass 592.726
Monoisotopic Mass 592.32475
InChI InChI=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
InChIKey REAZZDPREXHWNV-UHFFFAOYSA-N
SMILES O1C23OC(O)(C(CC2(C)C)C)CC(OC(CC(OC(C3)C(C1C(CCC(OC)C4=CC(O)=CC=C4)C)C)=O)C(O)C)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
2861 ChemSpider
G-2408 KEGG GLYCAN
HMDB0248517 HMDB
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