Chem
J-GLOBAL ID：200907006362793368   Nikkaji number：J391.559J

Brevetoxin B

ブレベトキシンB
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： C50H70O14
Molecular formula furigana： C50-H70-O14
Molecular weight： 895.096
InChI： InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/t26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1
InChI key： LYTCVQQGCSNFJU-RXUQWMQDSA-N
SMILES： C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)[C@H]4O[C@@]3(C)C[C@H]2O[C@H]2CC[C@@]3(C)O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)[C@@H](O)C[C@@H](CC(=C)C=O)O[C@@H]8C[C@@H]7O[C@@H]6C=CC[C@]5(C)O[C@@H]4C[C@@H]3O[C@H]12
Systematic name  (4)：
  • ブレベトキシンB
  • (4R,6S,7S,8R,10S,11R,13S,14R,18S,19R,21S,22R,24S,25R,28S,29R,30R,32S,33R,35S,36R,38S,39R)-2-メチレン-4,8:7,11:10,14:13,19:18,22:21,25:24,29:28,33:32,36:35,39:38,42-ウンデカエポキシ-6-ヒドロキシ-7,18,21,25,30,35,40-ヘプタメチル-42-オキソドテトラコンタン-15,40-ジエナール
  • 2-{[(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-ヒドロキシ-1,3,11,24,31,41,44-ヘプタメチル-39-オキソ-2,6,10,15,19,25,29,34,38,43,47-ウンデカオキサウンデカシクロ[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]ペンタコンタ-21,40-ジエン-14-イル]メチル}プロパ-2-エナール
  • 2-{[(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl]methyl}prop-2-enal
Other name (6)：
  • Brevetoxin B
  • ブレベトキシン2
  • ブレベトキシンPbTx-2
  • Brevetoxin PbTx-2
  • (4R,6S,7S,8R,10S,11R,13S,14R,18S,19R,21S,22R,24S,25R,28S,29R,30R,32S,33R,35S,36R,38S,39R)-2-Methylene-4,8:7,11:10,14:13,19:18,22:21,25:24,29:28,33:32,36:35,39:38,42-undecaepoxy-6-hydroxy-7,18,21,25,30,35,40-heptamethyl-42-oxodotetracontane-15,40-dienal
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CAS registry number： 79580-28-2
KEGG COMPOUND： C16857
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