CHEBI:201174 - Phormidolide

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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 Phormidolide
ChEBI ID CHEBI:201174
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C65H105BrO12
Net Charge 0
Average Mass 1158.447
Monoisotopic Mass 1156.67894
InChI InChI=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
InChIKey NKCNLPYUACMDHH-PMNWVCLESA-N
SMILES Br/C=C(/OC)\C(=C)C[C@H](OC(=O)CCCCCCCCCCCCCCC)C[C@@H]1OC(O[C@@H]([C@@H]1C)C[C@@H]2OC(O[C@@H](C2(C)C)C/C(=C/[C@H](O)[C@]3(O[C@H]4CC(=CC(=C)C[C@H](O)CC=CC(=CC(O[C@@H]3C4)=O)C)C)C)/C)(C)C)(C)C
Metabolite of Species Details
Phormidiumspecies (NCBI:txid1199) See: PubMed
ChEBI Ontology
Outgoing 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
Manual Xref Database
78440101 ChemSpider
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