Chem
J-GLOBAL ID：200907043701756046   Nikkaji number：J139.288C

Brevetoxin A

ブレベトキシンA
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C49H70O13
Molecular formula furigana： C49-H70-O13
Molecular weight： 867.086
InChI： InChI=1S/C49H70O13/c1-26-17-36-39(22-45(52)58-36)57-44-21-38-40(62-48(44,4)23-26)18-28(3)46-35(55-38)11-7-6-10-31-32(59-46)12-8-14-34-33(54-31)13-9-15-43-49(5,61-34)24-42-37(56-43)20-41-47(60-42)30(51)19-29(53-41)16-27(2)25-50/h6-8,14,25-26,28-44,46-47,51H,2,9-13,15-24H2,1,3-5H3/t26-,28+,29-,30+,31-,32+,33+,34-,35+,36+,37+,38-,39-,40+,41-,42-,43-,44+,46-,47+,48-,49+/m1/s1
InChI key： MGVIMUPHKPHTKF-SCJWZCGCSA-N
SMILES： C[C@H]1C[C@@H]2O[C@]3(C)C[C@H](C)C[C@@H]4OC(=O)C[C@H]4O[C@H]3C[C@H]2O[C@H]2CC=CC[C@H]3O[C@H]4CCC[C@H]5O[C@H]6C[C@H]7O[C@H](CC(=C)C=O)C[C@H](O)[C@@H]7O[C@@H]6C[C@]5(C)O[C@@H]4C=CC[C@@H]3O[C@H]12
Systematic name  (4)：
  • ブレベトキシンA
  • (4R,6S,7S,8R,10S,11R,13S,14R,18S,19R,23S,24R,29S,30R,31S,33S,34R,36S,37R,39R,41S,42R)-2-メチレン-4,8:7,11:10,14:13,19:18,24:23,30:29,34:33,37:36,42:41,44-デカエポキシ-6-ヒドロキシ-13,31,37,39-テトラメチル-44-オキソテトラテトラコンタン-20,26-ジエナール
  • 2-{[(1S,3R,4S,6S,8R,10R,12S,16R,18S,20R,22S,27R,29S,33R,35S,37R,39R,41S,42S,44R,46S,48R)-41-ヒドロキシ-4,8,10,46-テトラメチル-14-オキソ-2,7,13,17,21,28,34,38,43,47-デカオキサデカシクロ[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]ヘンペンタコンタ-24,49-ジエン-39-イル]メチル}プロパ-2-エナール
  • 2-{[(1S,3R,4S,6S,8R,10R,12S,16R,18S,20R,22S,27R,29S,33R,35S,37R,39R,41S,42S,44R,46S,48R)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl]methyl}prop-2-enal
Other name (7)：
  • Brevetoxin A
  • PbTx-1
  • Brevetoxin PbTx 1
  • ブレベトキシンPbTx-1
  • ブレベトキシン1
Show all
CAS registry number： 98112-41-5
KEGG COMPOUND： C16839
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