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CHEBI:226637 - 2-hydroxyanhydroaplysiatoxin

ChEBI IDCHEBI:226637
ChEBI Name2-hydroxyanhydroaplysiatoxin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H45BrO10
Net Charge0
Average Mass669.606
Monoisotopic Mass668.21961
SMILESCO[C@@H](CC[C@H](C)[C@H]1O[C@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)C(O)C(=C(C)CC2(C)C)O3)[C@@H]1C)c1cc(O)ccc1Br
InChIInChI=1S/C32H45BrO10/c1-16(8-11-23(39-7)21-12-20(35)9-10-22(21)33)28-18(3)25-15-32(42-28)31(5,6)14-17(2)29(43-32)27(37)30(38)41-24(19(4)34)13-26(36)40-25/h9-10,12,16,18-19,23-25,27-28,34-35,37H,8,11,13-15H2,1-7H3/t16-,18-,19+,23-,24+,25-,27?,28+,32-/m0/s1
InChIKeyDPPGOCHFFSGODO-UIWMMILUSA-N
Species of MetaboliteComponentSourceComments
Moorena producens (ncbitaxon:1155739) - DOI (10.1016/j.tet.2019.03.020)
ChEBI Ontology
Outgoing Relation(s)
2-hydroxyanhydroaplysiatoxin (CHEBI:226637) is a macrolide (CHEBI:25106)
IUPAC Name 
(1S,3R,4S,5S,9R)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-12-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-13-ene-7,11-dione
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