NP-MRD: Showing NP-Card for (-)-Liaconitine B (NP0077667)

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Record Information

Version

2.0

Created at

2022-04-28 22:47:37 UTC

Updated at

2022-04-28 22:47:38 UTC

NP-MRD ID

NP0077667

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Liaconitine B

Description

(1S,2R,3R,4R,5S,6S,8S,9R,10R,13R,16S,17R,18S)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadec-14-en-4-yl 4-methoxybenzoate 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. (-)-Liaconitine B is found in Aconitum episcopale and Aconitum sp.. Based on a literature review very few articles have been published on (1S,2R,3R,4R,5S,6S,8S,9R,10R,13R,16S,17R,18S)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadec-14-en-4-yl 4-methoxybenzoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304292200472D          

 53 60  0  0  1  0            999 V2000
    0.6564   -1.0270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0108   -1.0264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6275   -1.5697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.3484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3864    0.3404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2884   -0.6284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1948   -1.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -0.0351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8888    0.5185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5896    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    0.6359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9425   -0.1538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4107   -0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -0.7502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4822    0.0658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0347    0.8560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0123    1.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    2.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973    3.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    4.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454    3.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645    5.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    6.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056   -1.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -2.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011   -2.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -3.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069   -3.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -4.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -4.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -4.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436   -3.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -5.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657   -6.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324   -0.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606   -0.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642    1.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -0.4896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6710    0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -1.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065   -2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927    2.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    2.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173   -2.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -2.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  1  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10  6  1  1  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  6  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 14 41  1  1  0  0  0
 41 42  1  0  0  0  0
 13 43  1  6  0  0  0
 10 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
  5 46  1  0  0  0  0
 44 47  1  1  0  0  0
 47 48  1  0  0  0  0
  5 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END


  Mrv1652304292200472D          

 53 60  0  0  1  0            999 V2000
    0.6564   -1.0270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0108   -1.0264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6275   -1.5697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.3484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3864    0.3404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2884   -0.6284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1948   -1.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -0.0351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8888    0.5185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5896    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    0.6359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9425   -0.1538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4107   -0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -0.7502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4822    0.0658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0347    0.8560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0123    1.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    2.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973    3.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    4.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454    3.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645    5.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    6.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056   -1.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -2.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011   -2.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -3.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069   -3.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -4.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -4.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -4.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436   -3.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -5.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657   -6.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324   -0.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606   -0.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642    1.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -0.4896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6710    0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -1.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065   -2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927    2.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    2.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173   -2.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -2.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  1  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10  6  1  1  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  6  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 14 41  1  1  0  0  0
 41 42  1  0  0  0  0
 13 43  1  6  0  0  0
 10 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
  5 46  1  0  0  0  0
 44 47  1  1  0  0  0
 47 48  1  0  0  0  0
  5 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0077667

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@@]2(COC)C=C[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)C7=CC=C(OC)C=C7)[C@@H]5[C@](C[C@@H]6OC)(OC(=O)C5=CC=C(OC)C=C5)[C@@H]([C@@H](OC)[C@H]23)[C@@H]14

> <INCHI_IDENTIFIER>
InChI=1S/C41H51NO11/c1-8-42-21-38(22-46-2)18-17-28(49-5)41-27-19-39(45)29(50-6)20-40(31(34(41)42)32(51-7)33(38)41,53-37(44)24-11-15-26(48-4)16-12-24)30(27)35(39)52-36(43)23-9-13-25(47-3)14-10-23/h9-18,27-35,45H,8,19-22H2,1-7H3/t27-,28+,29+,30-,31+,32-,33-,34-,35-,38-,39+,40+,41+/m1/s1

> <INCHI_KEY>
SIMJMGSWMMIKTI-RPBFBSHFSA-N

> <FORMULA>
C41H51NO11

> <MOLECULAR_WEIGHT>
733.855

> <EXACT_MASS>
733.346211466

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       1.225  -1.917   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.020  -1.916   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.171  -2.930   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.510  -1.133   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.359   0.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.721   0.635   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.538  -1.173   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.230  -2.018   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.959  -1.912   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.176  -0.066   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.659   0.968   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.967   2.178   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.730   1.187   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.493  -0.287   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.500  -1.549   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.890  -1.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.767   0.123   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.798   1.598   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.756   3.244   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.626   4.599   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.164   4.527   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.920   5.968   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.381   6.040   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.675   7.408   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.507   8.704   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.045   8.632   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.751   7.263   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.800  10.073   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.632  11.369   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.184  -3.054   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.286  -4.254   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.789  -3.918   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.824  -5.723   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.866  -6.857   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.405  -8.326   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.902  -8.662   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.860  -7.528   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.321  -6.058   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.441 -10.131   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.483 -11.265   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.154  -0.522   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.140  -1.760   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.093   2.151   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.464  -0.914   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.119   0.216   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.467  -0.851   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.063  -2.869   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.572  -4.020   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.177   2.354   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.786   3.813   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.852   5.037   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.712  -4.735   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.110  -5.587   0.000  0.00  0.00           C+0
CONECT    1    2    7   16                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4   52                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   46   49                                             
CONECT    6    5    7   10                                                  
CONECT    7    6    1    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    6    2   11   44                                             
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18   43                                             
CONECT   14   13   15   41                                                  
CONECT   15   14   16                                                       
CONECT   16   15    1   17   30                                             
CONECT   17   16   11   18                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25   29                                                       
CONECT   29   28                                                            
CONECT   30   16   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   36   40                                                       
CONECT   40   39                                                            
CONECT   41   14   42                                                       
CONECT   42   41                                                            
CONECT   43   13                                                            
CONECT   44   10   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45    5                                                       
CONECT   47   44   48                                                       
CONECT   48   47                                                            
CONECT   49    5   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52    3   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,3R,4R,5S,6S,8S,9R,10R,13R,16S,17R,18S)-11-Ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyloxy)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadec-14-en-4-yl 4-methoxybenzoic acid	Generator

Chemical Formula

C₄₁H₅₁NO₁₁

Average Mass

733.8550 Da

Monoisotopic Mass

733.34621 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCN1C[C@@]2(COC)C=C[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)C7=CC=C(OC)C=C7)[C@@H]5[C@](C[C@@H]6OC)(OC(=O)C5=CC=C(OC)C=C5)[C@@H]([C@@H](OC)[C@H]23)[C@@H]14

InChI Identifier

InChI=1S/C41H51NO11/c1-8-42-21-38(22-46-2)18-17-28(49-5)41-27-19-39(45)29(50-6)20-40(31(34(41)42)32(51-7)33(38)41,53-37(44)24-11-15-26(48-4)16-12-24)30(27)35(39)52-36(43)23-9-13-25(47-3)14-10-23/h9-18,27-35,45H,8,19-22H2,1-7H3/t27-,28+,29+,30-,31+,32-,33-,34-,35-,38-,39+,40+,41+/m1/s1

InChI Key

SIMJMGSWMMIKTI-RPBFBSHFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aconitum episcopale	Plant	KNApSAcK
Aconitum sp.	Plant	KNApSAcK

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
P-methoxybenzoic acid or derivatives
Quinolidine
Benzoate ester
Alkaloid or derivatives
Benzoic acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
Benzoyl
Anisole
Azepane
Alkyl aryl ether
Benzenoid
Piperidine
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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

162992411

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Liaconitine B (NP0077667)

MOL for NP0077667 ((-)-Liaconitine B)

3D MOL for NP0077667 ((-)-Liaconitine B)

3D SDF for NP0077667 ((-)-Liaconitine B)

3D-SDF for NP0077667 ((-)-Liaconitine B)

PDB for NP0077667 ((-)-Liaconitine B)

3D PDB for NP0077667 ((-)-Liaconitine B)

SMILES for NP0077667 ((-)-Liaconitine B)

INCHI for NP0077667 ((-)-Liaconitine B)

Structure for NP0077667 ((-)-Liaconitine B)

3D Structure for NP0077667 ((-)-Liaconitine B)