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Substance Name: Abierixin, monohydrate
ID: AA43470000
InChIKey: UBFSNBZTLZAVTQ-BEWYJVQCSA-N

Classification Code

  • Natural Product

Molecular Formula

  • C40-H68-O11.H2-O

Molecular Weight

  • 742.981
 
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Names and Synonyms

  • Abierixin, monohydrate

Registry Numbers

ID Number

  • NIOSH/AA4347000

System Generated Number

  • AA43470000

Molecular Formulas

Molecular Formula

  • C40-H68-O11.H2-O

Molecular Formula Fragments

  • C40-H68-O11
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C40H68O11.H2O/c1-22(15-25(4)36(43)44)11-12-29(42)18-30-19-31(46-10)28(7)40(48-30)27(6)20-38(9,51-40)33-13-14-37(8,49-33)35-24(3)17-32(47-35)34-23(2)16-26(5)39(45,21-41)50-34;/h15,22-24,26-35,41-42,45H,11-14,16-21H2,1-10H3,(H,43,44);1H2/b25-15+;/t22?,23-,24-,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+;/m0./s1

InChIKey

UBFSNBZTLZAVTQ-BEWYJVQCSA-N

Smiles

O.CO[C@@H]1C[C@@H](C[C@H](O)CCC(C)\C=C(/C)\C(=O)O)O[C@]2(O[C@@](C)(C[C@H]2C)[C@H]3CC[C@](C)(O3)[C@@H]4O[C@H](C[C@@H]4C)[C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)[C@@H]1C