NP-MRD: Showing NP-Card for Aconitine (NP0050762)

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Record Information

Version

2.0

Created at

2022-04-27 22:05:42 UTC

Updated at

2022-04-27 22:05:42 UTC

NP-MRD ID

NP0050762

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aconitine

Description

(1S,2R,3R,4R,5R,6S,7S,8S,9R,10R,13R,14R,16S,17S,18S)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl benzoate belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. Aconitine is found in Aconitum altaicum, Aconitum baicalense, Aconitum balfourii, Aconitum balfourii Stapf., Aconitum carmichaeli Debx , Aconitum carmichaelii, Aconitum chasmanthum, Aconitum ferox, Aconitum flavum, Aconitum jaluense, Aconitum japonicum, Aconitum karacolicum, Aconitum karakolicum, Aconitum karakolicum Rap., Aconitum kusnezoffii, Aconitum kusnezoffii Reichb. , Aconitum manshuricum, Aconitum nagarum var.heterotrichum, Aconitum napellus , Aconitum polyschistum, Aconitum pseudostapfinum W.T.Wang, Aconitum soongaricum, Aconitum soongoricum, Aconitum sungpanense, Aconitum variegatum, Aconitum volubile and Liriodendron tulipifera. Based on a literature review very few articles have been published on (1S,2R,3R,4R,5R,6S,7S,8S,9R,10R,13R,14R,16S,17S,18S)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl benzoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304282200052D          

 46 52  0  0  1  0            999 V2000
   -1.5161   -1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -1.7742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2009   -1.7085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8077   -1.4449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4745   -0.5800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3558   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -0.9736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6403   -0.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    0.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427    1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -0.7834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0963   -1.1216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3031   -1.9438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5610   -2.4846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5081   -2.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0441   -3.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459   -3.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -2.4748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1926   -3.0339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210   -3.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -4.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -1.9117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5372   -1.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9980   -0.4617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5019   -0.2213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7517    0.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    1.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    0.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648    2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    2.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    3.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7689    3.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -1.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943   -1.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238   -2.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402   -2.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282   -3.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -4.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122   -3.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668   -2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198   -3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
  4 11  1  1  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
  3 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 25 36  1  0  0  0  0
 11 36  1  6  0  0  0
 25 37  1  6  0  0  0
 24 38  1  1  0  0  0
 38 39  1  0  0  0  0
 23 40  1  6  0  0  0
 13 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
  1 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END


  Mrv1652304282200052D          

 46 52  0  0  1  0            999 V2000
   -1.5161   -1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -1.7742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2009   -1.7085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8077   -1.4449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4745   -0.5800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3558   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -0.9736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6403   -0.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    0.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427    1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -0.7834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0963   -1.1216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3031   -1.9438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5610   -2.4846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5081   -2.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0441   -3.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459   -3.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -2.4748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1926   -3.0339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210   -3.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -4.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -1.9117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5372   -1.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9980   -0.4617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5019   -0.2213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7517    0.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    1.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    0.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648    2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    2.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    3.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7689    3.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -1.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943   -1.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238   -2.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402   -2.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282   -3.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -4.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122   -3.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668   -2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198   -3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
  4 11  1  1  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
  3 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 25 36  1  0  0  0  0
 11 36  1  6  0  0  0
 25 37  1  6  0  0  0
 24 38  1  1  0  0  0
 38 39  1  0  0  0  0
 23 40  1  6  0  0  0
 13 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
  1 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050762

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@@]2(COC)[C@H]3[C@H](OC)[C@H]4[C@@H]1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)C5=CC=CC=C5)[C@@H]1[C@@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
XFSBVAOIAHNAPC-UVNSTBNHSA-N

> <FORMULA>
C34H47NO11

> <MOLECULAR_WEIGHT>
645.746

> <EXACT_MASS>
645.314911337

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -2.830  -3.530   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.146  -3.312   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.375  -3.189   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.508  -2.697   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.886  -1.083   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.664  -0.649   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.706  -1.817   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.062  -0.964   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.654   0.589   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.080   2.044   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.702  -1.462   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.913  -2.094   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.299  -3.628   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.914  -4.638   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.949  -4.777   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.082  -6.600   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.392  -7.360   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.801  -4.620   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.360  -5.663   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.041  -4.893   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.159  -7.179   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.011  -8.614   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.859  -3.569   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.603  -2.182   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.596  -0.862   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.670  -0.413   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.137   1.192   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.277   2.289   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.757   1.861   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.908   3.784   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.428   4.211   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.059   5.706   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.169   6.774   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.648   6.346   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.018   4.851   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.726  -0.065   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.048   0.006   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.303  -2.183   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.509  -3.232   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.138  -4.630   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.928  -5.248   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.346  -6.727   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.305  -7.932   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.823  -6.954   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.231  -4.449   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.144  -5.987   0.000  0.00  0.00           C+0
CONECT    1    2   45                                                       
CONECT    2    1    3    7   20                                             
CONECT    3    2    4   15                                                  
CONECT    4    3    5   11   18                                             
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9                                                            
CONECT   11    4   12   36                                                  
CONECT   12   11   13   26                                                  
CONECT   13   12   14   23   41                                             
CONECT   14   13   15   18                                                  
CONECT   15   14    3   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   14    4   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19    2                                                       
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   13   24   40                                                  
CONECT   24   23   25   38                                                  
CONECT   25   24   26   36   37                                             
CONECT   26   25   12   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   25   11                                                       
CONECT   37   25                                                            
CONECT   38   24   39                                                       
CONECT   39   38                                                            
CONECT   40   23                                                            
CONECT   41   13   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45    1   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,3R,4R,5R,6S,7S,8S,9R,10R,13R,14R,16S,17S,18S)-8-(Acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl benzoic acid	Generator

Chemical Formula

C₃₄H₄₇NO₁₁

Average Mass

645.7460 Da

Monoisotopic Mass

645.31491 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCN1C[C@@]2(COC)[C@H]3[C@H](OC)[C@H]4[C@@H]1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)C5=CC=CC=C5)[C@@H]1[C@@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC

InChI Identifier

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

InChI Key

XFSBVAOIAHNAPC-UVNSTBNHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aconitum altaicum	Plant	KNApSAcK
Aconitum baicalense	LOTUS Database	35616633
Aconitum balfourii	LOTUS Database	35616633
Aconitum balfourii Stapf.	Plant	KNApSAcK
Aconitum carmichaeli Debx	Plant	KNApSAcK
Aconitum carmichaelii	LOTUS Database	35616633
Aconitum chasmanthum	LOTUS Database	35616633
Aconitum ferox	LOTUS Database	35616633
Aconitum flavum	LOTUS Database	35616633
Aconitum jaluense	LOTUS Database	35616633
Aconitum japonicum	LOTUS Database	35616633
Aconitum karacolicum	Plant	KNApSAcK
Aconitum karakolicum	LOTUS Database	35616633
Aconitum karakolicum Rap.	Plant	KNApSAcK
Aconitum kusnezoffii	LOTUS Database	35616633
Aconitum kusnezoffii Reichb.	Plant	KNApSAcK
Aconitum manshuricum	Plant	KNApSAcK
Aconitum nagarum var.heterotrichum	Plant	KNApSAcK
Aconitum napellus	Plant	KNApSAcK
Aconitum polyschistum	LOTUS Database	35616633
Aconitum pseudostapfinum W.T.Wang	Plant	KNApSAcK
Aconitum soongaricum	LOTUS Database	35616633
Aconitum soongoricum	Plant	KNApSAcK
Aconitum sungpanense	LOTUS Database	35616633
Aconitum variegatum	LOTUS Database	35616633
Aconitum volubile	LOTUS Database	35616633
Liriodendron tulipifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
Quinolidine
Benzoate ester
Alkaloid or derivatives
Benzoic acid or derivatives
Benzoyl
Azepane
Benzenoid
Piperidine
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162969174

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Aconitine (NP0050762)

MOL for NP0050762 (Aconitine)

3D MOL for NP0050762 (Aconitine)

3D SDF for NP0050762 (Aconitine)

3D-SDF for NP0050762 (Aconitine)

PDB for NP0050762 (Aconitine)

3D PDB for NP0050762 (Aconitine)

SMILES for NP0050762 (Aconitine)

INCHI for NP0050762 (Aconitine)

Structure for NP0050762 (Aconitine)

3D Structure for NP0050762 (Aconitine)