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Substance Name: Aconitine, amorphous
RN: 8006-38-0
InChIKey: XFSBVAOIAHNAPC-FZLWCHIQSA-N

Classification Code

  • Human Data

Molecular Formula

  • C34-H47-N-O11

Molecular Weight

  • 645.741
 
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Names and Synonyms

Synonyms

  • Mild aconitate
  • Mild aconitine

Systematic Name

  • Aconitine, amorphous

Registry Numbers

CAS Registry Number

  • 8006-38-0

System Generated Number

  • 0008006380

Structure Descriptors

InChI

1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20?,21?,22-,23?,24?,25-,26+,27?,28?,29?,31?,32-,33?,34-/m1/s1

InChIKey

XFSBVAOIAHNAPC-FZLWCHIQSA-N

Smiles

C1[C@H]2[C@@]34[C@H]5[C@@](C[N@@]([C@H]3[C@@H]([C@@H]5OC)[C@@]3([C@H]2[C@@H](OC(c2ccccc2)=O)[C@@]1([C@@H](OC)[C@@H]3O)O)OC(C)=O)CC)([C@@H](O)C[C@@H]4OC)COC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
man LDLo unreported 147ug/kg (0.147mg/kg)   "Poisoning; Toxicology, Symptoms, Treatments," 2nd ed., Arena, J.M., Springfield, IL, C.C. Thomas, 1970Vol. 2, Pg. 73, 1970.
mouse LD50 intraperitoneal 328ug/kg (0.328mg/kg)   Acta Pharmacologica et Toxicologica. Vol. 7, Pg. 337, 1951.
mouse LD50 intravenous 166ug/kg (0.166mg/kg)   Acta Pharmacologica et Toxicologica. Vol. 7, Pg. 337, 1951.
mouse LD50 oral 1mg/kg (1mg/kg)   Acta Pharmacologica et Toxicologica. Vol. 7, Pg. 337, 1951.
rat LDLo intraperitoneal 75ug/kg (0.075mg/kg)   Journal of the American Pharmaceutical Association. Vol. 18, Pg. 17, 1929.
rat LDLo subcutaneous 100ug/kg (0.1mg/kg)   Journal of the American Pharmaceutical Association. Vol. 18, Pg. 17, 1929.