Chem
J-GLOBAL ID：200907033242197424
Nikkaji number：J1.004.985G
Adriatoxin
アドリアトキシン
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
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
Molecular formula： C42H63Na3O24S3
Molecular formula furigana： C42-H63-NA3-O24-S3
Molecular weight： 1117.090
InChI：
InChI=1S/C42H66O24S3.3Na/c1-19-6-8-40(3)32(59-29-16-30-36(61-35(19)29)37(44)42(5)34(60-30)12-20(43)38(63-42)65-69(51,52)53)18-31-41(4,66-40)9-7-21-22(58-31)13-24-23(55-21)14-25-26(56-24)15-28-27(57-25)17-33(64-68(48,49)50)39(2,62-28)10-11-54-67(45,46)47;;;/h19-38,43-44H,6-18H2,1-5H3,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3/t19-,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31-,32+,33-,34-,35+,36+,37+,38-,39+,40-,41+,42-;;;/m0.../s1
InChI key：
NVRZTLIVXAAFCP-HOUIEBIVSA-K
SMILES：
C[C@H]1CC[C@]2(C)O[C@]3(C)CC[C@@H]4O[C@@H]5C[C@@H]6O[C@@H]7C[C@H](OS(=O)(=O)O[Na])[C@@](C)(CCOS(=O)(=O)O[Na])O[C@H]7C[C@H]6O[C@H]5C[C@H]4O[C@H]3C[C@H]2O[C@H]2C[C@H]3O[C@H]4C[C@H](O)[C@H](OS(=O)(=O)O[Na])O[C@]4(C)[C@H](O)[C@@H]3O[C@H]12
Systematic name (3)：
- (3R,4S,6R,7S,9R,10S,12R,13S,15R,16S,19R,20S,22R,23S,26S,27R,28S,30R,31S,32R,33R,34S,36S,37S)-1,4,37-トリス(ソジオオキシスルホニルオキシ)-3,19,23,26,33-ペンタメチル-32,36-ジヒドロキシ-3,7:6,10:9,13:12,16:15,20:19,23:22,28:27,31:30,34:33,37-デカエポキシヘプタトリアコンタン
- (1S,3R,5S,7R,9S,11S,12S,14R,15R,16S,18R,19S,22S,24R,27S,29R,31S,33R,35S,36R,38S,40R,42S,44R)-11,15-ジヒドロキシ-14,19,22,24,36-ペンタメチル-12-{[(ソジオオキシ)スルホニル]オキシ}-36-(2-{[(ソジオオキシ)スルホニル]オキシ}エチル)-4,8,13,17,23,28,32,37,41,45-デカオキサデカシクロ[22.21.0.03,22.05,18.07,16.09,14.027,44.029,42.031,40.033,38]ペンタテトラコンタン-35-イル ナトリウム スルファート
- (1S,3R,5S,7R,9S,11S,12S,14R,15R,16S,18R,19S,22S,24R,27S,29R,31S,33R,35S,36R,38S,40R,42S,44R)-11,15-dihydroxy-14,19,22,24,36-pentamethyl-12-{[(sodiooxy)sulfonyl]oxy}-36-(2-{[(sodiooxy)sulfonyl]oxy}ethyl)-4,8,13,17,23,28,32,37,41,45-decaoxadecacyclo[22.21.0.03,22.05,18.07,16.09,14.027,44.029,42.031,40.033,38]pentatetracontan-35-yl sodium sulfate
- (3R,4S,6R,7S,9R,10S,12R,13S,15R,16S,19R,20S,22R,23S,26S,27R,28S,30R,31S,32R,33R,34S,36S,37S)-1,4,37-Tris(sodiooxysulfonyloxy)-3,19,23,26,33-pentamethyl-32,36-dihydroxy-3,7:6,10:9,13:12,16:15,20:19,23:22,28:27,31:30,34:33,37-decaepoxyheptatriacontane
- アドリアトキシン
- Adriatoxin
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