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Substance Name: Pectenotoxin 1
RN: 97564-90-4
UNII: 54NE3O7Z3A
InChIKey: KJWMGLBVDNMNQW-VWTMXFPPSA-N

Molecular Formula

  • C47-H70-O15

Molecular Weight

  • 875.055
 
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Names and Synonyms

Name of Substance

  • Pectenotoxin 1

Synonyms

  • Pectenotoxin-1
  • PTX1
  • UNII-54NE3O7Z3A

Systematic Names

  • 7,11:11,14:16,19:20,25:22,25:26,29-Hexaepoxy-12H-furo(3,2-b)oxacyclotetratriacontin-5,18(6H,13H)-dione, 2,3,3a,7,8,99,10,14,15,16,17,19,20,21,22,23,24,26,27,28,29,30,31,35a-tetracosahydro-15-hydroxy-22-(hydroxymethyl)-6,16,29,31,33-pentamethyl-2-((2S,3R,4R)-tetrahydro-2,3-dihydroxy-4-methyl-2H-pyran-2-yl)-, (2S,3aR,6R,7S,11R,14S,15S,16R,19R,20R,22S,25S,26R,29R,31R,32E,34E,35aR)-
  • Pectenotoxin 1

Registry Numbers

CAS Registry Number

  • 97564-90-4

FDA UNII

  • 54NE3O7Z3A

System Generated Number

  • 0097564904

Structure Descriptors

InChI

1S/C47H70O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,27-29,31-40,48,50-51,53H,7-8,11-19,21-25H2,1-6H3/b10-9+,26-20+/t27-,28+,29+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40-,42+,43+,44-,45+,46-,47+/m0/s1

InChIKey

KJWMGLBVDNMNQW-VWTMXFPPSA-N

Smiles

O1[C@H]2CCC[C@]31CC[C@H]([C@@H]([C@@]1(C)CC([C@H]([C@H]4C[C@@]5(CO)O[C@@](O4)(CC5)[C@@H]4O[C@@](CC4)(C[C@@H](C)C=C(C)C=C[C@@H]4[C@@H](C[C@H](O4)[C@@]4([C@@H]([C@@H](CCO4)C)O)O)OC([C@@H]2C)=O)C)O1)=O)O)O3