CHEBI:227014 - 3-methoxyaplysiatoxin

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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 3-methoxyaplysiatoxin
ChEBI ID CHEBI:227014
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H49BrO10
Net Charge 0
Average Mass 685.649
Monoisotopic Mass 684.25091
InChI InChI=1S/C33H49BrO10/c1-18(9-12-25(39-7)23-13-22(36)10-11-24(23)34)30-20(3)27-16-33(43-30)31(5,6)15-19(2)32(40-8,44-33)17-29(38)41-26(21(4)35)14-28(37)42-27/h10-11,13,18-21,25-27,30,35-36H,9,12,14-17H2,1-8H3/t18-,19+,20-,21+,25-,26+,27-,30+,32-,33-/m0/s1
InChIKey UXOISVYMJRJIJA-OBDIUVDCSA-N
SMILES BrC1=C(C=C(O)C=C1)[C@@H](OC)CC[C@@H]([C@H]2O[C@@]34O[C@](OC)([C@H](C)CC3(C)C)CC(=O)O[C@H](CC(O[C@H]([C@@H]2C)C4)=O)[C@H](O)C)C
Metabolite of Species Details
Trichodesmium erythraeum (NCBI:txid1206) See: PubMed
ChEBI Ontology
Outgoing 3-methoxyaplysiatoxin (CHEBI:227014) is a macrolide (CHEBI:25106)
IUPAC Name
(1S,3R,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-9-[(1R)-1-hydroxyethyl]-13-methoxy-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
Manual Xref Database
32674735 ChemSpider
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