CHEBI:227019 - 3-methoxydebromoaplysiatoxin

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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-methoxydebromoaplysiatoxin
ChEBI ID CHEBI:227019
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C33H50O10
Net Charge 0
Average Mass 606.753
Monoisotopic Mass 606.34040
InChI InChI=1S/C33H50O10/c1-19(12-13-25(38-7)23-10-9-11-24(35)14-23)30-21(3)27-17-33(42-30)31(5,6)16-20(2)32(39-8,43-33)18-29(37)40-26(22(4)34)15-28(36)41-27/h9-11,14,19-22,25-27,30,34-35H,12-13,15-18H2,1-8H3/t19-,20+,21-,22+,25-,26+,27-,30+,32-,33-/m0/s1
InChIKey QMLZCOSZAXKRTJ-UYVXPFFSSA-N
SMILES O=C1O[C@@H]([C@H](O)C)CC(=O)O[C@@H]2[C@H](C)[C@H](O[C@]3(O[C@](C1)(OC)[C@@H](CC3(C)C)C)C2)[C@H](CC[C@H](OC)C4=CC(O)=CC=C4)C
Metabolite of Species Details
Trichodesmium erythraeum (NCBI:txid1206) See: PubMed
ChEBI Ontology
Outgoing 3-methoxydebromoaplysiatoxin (CHEBI:227019) is a macrolide (CHEBI:25106)
IUPAC Name
(1S,3R,4S,5S,9R,13S,14R)-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-13-methoxy-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
Manual Xref Database
32674736 ChemSpider
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