CHEBI:215162 - 2-epi-lyngbyaloside

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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 2-epi-lyngbyaloside
ChEBI ID CHEBI:215162
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H49BrO10
Net Charge 0
Average Mass 661.627
Monoisotopic Mass 660.25091
InChI InChI=1S/C31H49BrO10/c1-18-11-10-13-24(33)19(2)25-16-23(41-30-28(38-7)27(37-6)26(36-5)21(4)39-30)17-31(35,42-25)20(3)29(34)40-22(15-18)12-8-9-14-32/h8-10,12-14,18-28,30,33,35H,11,15-17H2,1-7H3/b12-8?,13-10-,14-9?/t18-,19-,20-,21-,22-,23+,24-,25+,26-,27+,28+,30-,31-/m0/s1
InChIKey OFJHCMSOFLCMIT-HSIRTTEUSA-N
SMILES BrC=CC=C[C@@H]1OC(=O)[C@@H]([C@]2(O[C@@H]([C@@H](C)[C@H](C=CC[C@@H](C1)C)O)C[C@H](C2)O[C@@H]3O[C@H]([C@H](OC)[C@H]([C@H]3OC)OC)C)O)C
Metabolite of Species Details
Moorena bouillonii (NCBI:txid207920) See: PubMed
ChEBI Ontology
Outgoing 2-epi-lyngbyaloside (CHEBI:215162) is a macrolide (CHEBI:25106)
IUPAC Name
(1S,2R,5R,7S,9Z,11S,12S,13R,15R)-5-(4-bromobuta-1,3-dienyl)-1,11-dihydroxy-2,7,12-trimethyl-15-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4,17-dioxabicyclo[11.3.1]heptadec-9-en-3-one