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Substance Name: Halichondrin B
RN: 103614-76-2
UNII: 269R6PFM59
InChIKey: FXNFULJVOQMBCW-VZBLNRDYSA-N

Note

  • From marine sponge Halichondria okadai; binds in the Vinca domain of tubulin.

Molecular Formula

  • C60-H86-O19

Molecular Weight

  • 1111.32
 
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Names and Synonyms

Name of Substance

  • Halichondrin B

Synonyms

  • CCRIS 9402
  • UNII-269R6PFM59

Systematic Name

  • Halichondrin A, 12,13-dideoxy-

Registry Numbers

CAS Registry Number

  • 103614-76-2

FDA UNII

  • 269R6PFM59

System Generated Number

  • 0103614762

Structure Descriptors

InChI

1S/C60H86O19/c1-26-13-33-7-9-37-27(2)14-35(65-37)11-12-58-23-46-54(78-58)55-56(72-46)57(79-58)53-38(69-55)10-8-34(67-53)16-48(64)73-52-31(6)51-43(68-42(52)17-39(66-33)30(26)5)19-41-45(71-51)22-60(74-41)24-47-50(77-60)29(4)21-59(76-47)20-28(3)49-44(75-59)18-40(70-49)36(63)15-32(62)25-61/h26,28-29,31-47,49-57,61-63H,2,5,7-25H2,1,3-4,6H3/t26-,28+,29+,31+,32-,33+,34-,35+,36+,37+,38+,39-,40+,41-,42+,43+,44+,45-,46-,47+,49+,50+,51+,52-,53+,54+,55+,56-,57+,58+,59-,60+/m1/s1

InChIKey

FXNFULJVOQMBCW-VZBLNRDYSA-N

Smiles

O1[C@@H]2[C@@H]3[C@@H]4[C@H]1C[C@]1(CC[C@@H]5O[C@H](C(C5)=C)CC[C@H]5C[C@H](C([C@H](O5)C[C@H]5[C@H](OC(C[C@@H]6O[C@H]([C@@H](CC6)O3)[C@H]2O1)=O)[C@H]([C@H]1[C@@H](O5)C[C@H]2O[C@@]3(C[C@@H]2O1)O[C@@H]1[C@H](O[C@@]2(C[C@@H]1C)C[C@@H]([C@@H]1O[C@H]([C@H](C[C@H](CO)O)O)C[C@H]1O2)C)C3)C)=C)C)O4