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CHEBI:201174 - Phormidolide

ChEBI IDCHEBI:201174
ChEBI NamePhormidolide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC65H105BrO12
Net Charge0
Average Mass1158.447
Monoisotopic Mass1156.67894
SMILESC=C1/C=C(\C)C[C@H]2C[C@@H](OC(=O)/C=C(C)/C=C/C[C@@H](O)C1)[C@@](C)([C@@H](O)/C=C(\C)C[C@H]1OC(C)(C)O[C@@H](C[C@H]3OC(C)(C)O[C@@H](C[C@H](CC(=C)/C(=C\Br)OC)OC(=O)CCCCCCCCCCCCCCC)[C@H]3C)C1(C)C)O2
InChIInChI=1S/C65H105BrO12/c1-16-17-18-19-20-21-22-23-24-25-26-27-28-32-60(69)72-51(39-48(6)55(43-66)71-15)40-53-49(7)54(76-63(10,11)75-53)42-58-62(8,9)57(77-64(12,13)78-58)37-47(5)36-56(68)65(14)59-41-52(74-65)35-46(4)33-45(3)34-50(67)31-29-30-44(2)38-61(70)73-59/h29-30,33,36,38,43,49-54,56-59,67-68H,3,6,16-28,31-32,34-35,37,39-42H2,1-2,4-5,7-15H3/b30-29+,44-38+,46-33+,47-36+,55-43+/t49-,50-,51+,52+,53+,54-,56+,57-,58+,59-,65-/m1/s1
InChIKeyNKCNLPYUACMDHH-PMNWVCLESA-N
Species of MetaboliteComponentSourceComments
Phormidiumspecies (ncbitaxon:1199) - PubMed (12423120)
ChEBI Ontology
Outgoing Relation(s)
Phormidolide (CHEBI:201174) is a macrolide (CHEBI:25106)
IUPAC Name 
[(E,2S)-6-bromo-1-[(4S,5R,6R)-6-[[(4S,6R)-6-[(E,4S)-4-hydroxy-4-[(1R,4E,6E,9R,12E,15S,17R)-9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl]-2-methylbut-2-enyl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methoxy-4-methylidenehex-5-en-2-yl] hexadecanoate
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78440101ChemSpider