123834-18-4

Basic information

• Product Name: Brn 0072480
• Synonyms: 16-Epipyroaconitine;16-Epi-pyroaconitine;Aconitan-15-one, 14-(benzoyloxy)-3,13-dihydroxy-20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-,(1-alpha,3-alpha,6-alpha,14-alpha,16-alpha)-;Brn 0072480
• CAS NO: 123834-18-4
• Molecular Formula: C32H43NO9
• Molecular Weight: 585.68512
• Mol File: 123834-18-4.mol
• Article Data: 2

Chemical Properties

• Boiling Point: 692.4°Cat760mmHg
• Flash Point: 372.5°C
• Appearance: /
• Density: 1.35g/cm³
• Vapor Pressure: 4E-20mmHg at 25°C
• Refractive Index: 1.612
• CAS DataBase Reference: Brn 0072480(CAS DataBase Reference)
• NIST Chemistry Reference: Brn 0072480(123834-18-4)
• EPA Substance Registry System: Brn 0072480(123834-18-4)

Safety Data

• Hazardous Substances Data: 123834-18-4(Hazardous Substances Data)

Usage

InChI:InChI=1/C32H43NO9/c1-6-33-14-30(15-38-2)18(34)12-19(39-3)32-17-13-31(37)27(42-29(36)16-10-8-7-9-11-16)20(17)21(23(35)28(31)41-5)22(26(32)33)24(40-4)25(30)32/h7-11,17-22,24-28,34,37H,6,12-15H2,1-5H3/t17-,18+,19-,20-,21-,22?,24-,25+,26?,27+,28+,30-,31-,32?/m0/s1

Upstream product

• 302-27-2 indaconitine 
• 639-24-7 C₃₄H₄₅NO₁₁ 
• 302-27-2 acotinine 

Relevant articles and documents

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Effect of pH on the metabolism of aconitine under rat intestinal bacteria and analysis of metabolites using HPLC/MS-MSn technique

A semi-quantitative method of mass spectrometry (MS) has been described for the analysis of metabolites of aconitine by rat intestinal bacteria at different pH. At pH 7.0, the rat intestinal bacteria exhibit optimal activity for the metabolism of aconitine. A high-performance liquid chromatography- electrospray ionization multiple-stage mass spectrometry (HPLC/ESI-MS n) method has been applied to investigate the characteristic product ions of metabolites. Then, the logical fragmentation pathways of metabolites have been proposed. By comparing the retention time (tR) of HPLC and the ESI-MSn data with the data of standard compounds and reports from literature, ten metabolites have been identified and a distinctive metabolite (15-deoxyaconitine) has been deduced first time. The experimental results demonstrate that HPLC/ESI-MSn is a specific and useful method for the identification of metabolites of aconitine. Also, in the present paper, the HPLC-MS method was introduced to determine the synthetical metabolite prior to the study of the toxicity by the method of Bliss. HPLC chromatogram of metabolites of aconitine at pH 7. 1. benzoylaconine, 2. 15-deoxybenzoylaconine, 3. 8-octenoyl-benzoylaconine, 4. 10-OH-aconitine, 5. 15-deoxyaconine, 6. aconitine, 7. 8-hexenoyl-benzoylaconine, 8. 8-propionyl-benzoylaconine, 9. 8-butyryl-benzoylaconine, 10. deoxyaconitine, 11. 8(3-hydroxyl)-butyryl- benzoylaconine.