Chem
J-GLOBAL ID：200907038236070988   Nikkaji number：J769.222F

Pectenotoxin 6

ペクテノトキシン6
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： C47H68O16
Molecular formula furigana： C47-H68-O16
Molecular weight： 889.045
InChI： InChI=1S/C47H68O16/c1-25-9-10-31-33(21-36(56-31)47(54)38(49)27(3)13-19-55-47)57-40(51)28(4)30-8-7-14-45(58-30)16-11-32(59-45)39(50)43(6)23-29(48)37(62-43)34-24-44(41(52)53)17-18-46(60-34,63-44)35-12-15-42(5,61-35)22-26(2)20-25/h9-10,20,26-28,30-39,49-50,54H,7-8,11-19,21-24H2,1-6H3,(H,52,53)/b10-9-,25-20-/t26-,27+,28+,30-,31+,32-,33+,34+,35+,36-,37-,38+,39-,42+,43+,44-,45-,46-,47+/m1/s1
InChI key： IJSPTHZVVHPQQN-RMOJJWPJSA-N
SMILES： C[C@H]1CCO[C@@](O)([C@H]2C[C@@H]3OC(=O)[C@@H](C)[C@H]4CCC[C@@]5(CC[C@@H](O5)[C@@H](O)[C@]5(C)CC(=O)[C@@H](O5)[C@@H]5C[C@]6(CC[C@](O6)(O5)[C@@H]5CC[C@@](C)(C[C@H](C)/C=C(/C)\C=C/[C@@H]3O2)O5)C(=O)O)O4)[C@H]1O
Systematic name  (3)：
  • 18-デ(ヒドロキシメチル)-18-カルボキシペクテノトキシン1
  • (1R,2S,5S,7S,8Z,10Z,12S,14R,16S,19S,20R,24R,27R,28R,29S,32S,33S,35R)-14-[(2R,3S,4S)-2,3-ジヒドロキシ-4-メチルオキサン-2-イル]-28-ヒドロキシ-5,7,9,19,29-ペンタメチル-18,31-ジオキソ-13,17,38,39,40,41,42,43-オクタオキサオクタシクロ[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]トリテトラコンタ-8,10-ジエン-35-カルボン酸
  • (1R,2S,5S,7S,8Z,10Z,12S,14R,16S,19S,20R,24R,27R,28R,29S,32S,33S,35R)-14-[(2R,3S,4S)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-35-carboxylic acid
Other name (3)：
  • ペクテノトキシン6
  • Pectenotoxin 6
  • 18-De(hydroxymethyl)-18-carboxypectenotoxin 1
CAS registry number： 124843-18-1
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