Annotation Hits
N
Screening or library annotations
Compound
Brevetoxin A
NSID
NS00075603
SMILES
[H]\C1=C([H])\[C@@]2([H])O[C@@]3([H])C[C@@]4([H])O[C@]([H])(CC(=C)C=O)C[C@]([H])(O)[C@]4(C)O[C@]3([H])C[C@]2([H])O[C@]2([H])C[C@]3(C)O[C@]4(C)CC[C@]5([H])O[C@]6([H])C[C@]7(C)O[C@]8([H])C(C)=CC(=O)O[C@@]8([H])C[C@@]7([H])O[C@@]6([H])C[C@@]([H])(C)[C@@]5([H])O[C@@]4([H])C[C@@]3([H])O[C@@]2([H])C1
InChI
InChI=1S/C49H68O14/c1-24(23-50)13-27-16-38(51)49(7)42(53-27)18-33-34(61-49)17-32-28(54-33)9-8-10-29-36(56-32)22-48(6)41(57-29)20-40-46(4,63-48)12-11-30-44(60-40)25(2)14-31-37(55-30)21-47(5)39(58-31)19-35-45(62-47)26(3)15-43(52)59-35/h8-9,15,23,25,27-42,44-45,51H,1,10-14,16-22H2,2-7H3/b9-8-
InChIKey
WTXGTTBOKVQBGS-HJWRWDBZSA-N
CAS Number
98112-41-5
2D Structure
RDKit depiction
See compound in other scientific sites:
References
N
Literature / database references
Patents
N
Patent records mentioning this compound
Monoisotopic Mass
N
Placeholder value (update later)
Temporal stripes
Literature stripe
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Patent stripe
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3D Structure
Interactive 3D view based on an RDKit ETKDG conformer (auto-loaded).