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Substance Name: Avenacin A
RN: 11002-88-3
InChIKey: TYBNUAQQUSOQSY-JVLPFZDJSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Natural Product

Molecular Formula

  • C55-H83-N-O21

Molecular Weight

  • 1095.2546
 
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Names and Synonyms

Synonyms

  • Avenacin
  • Avenacine
  • Avenacine A

Systematic Names

  • Auenacin
  • Avenacin A

Registry Numbers

CAS Registry Number

  • 11002-88-3

System Generated Number

  • 0011002883

Structure Descriptors

InChI

1S/C55H84NO21/c1-25-27-17-35-55(77-35)32-18-49(2,24-59)36(74-45(68)26-11-8-9-12-28(26)56-7)20-50(32,3)33(60)19-52(55,5)51(27,4)15-16-54(25)14-10-13-34(53(54,6)69)75-48-44(76-47-43(67)41(65)38(62)30(22-58)72-47)39(63)31(23-70-48)73-46-42(66)40(64)37(61)29(21-57)71-46/h8-9,11-12,24-25,27,29-44,46-48,54,56-58,60-67,69H,10,13-23H2,1-7H3/t25-,27+,29+,30+,31-,32+,33-,34-,35+,36-,37+,38+,39-,40+,41-,42+,43+,44+,46-,47-,48-,49-,50-,51+,52-,53+,55+/m0/s1

InChIKey

TYBNUAQQUSOQSY-JVLPFZDJSA-N

Smiles

C[C@H]1[C@H]2C[C@@H]3[C@]4(O3)[C@@H]5C[C@@]([C@H](C[C@@]5([C@H](C[C@]4([C@@]2(CC[CH]16CCC[C@@H]([C@@]6(C)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)O)C)OC(=O)c1ccccc1NC)(C)C=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 3mg/kg (3mg/kg)   "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 8(2), Pg. 249, 1982.