NP-MRD: Showing NP-Card for Secotrichagmalin B (NP0353122)

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Record Information

Version

2.0

Created at

2026-02-17 20:16:27 UTC

Updated at

2026-02-18 00:01:54 UTC

NP-MRD ID

NP0353122

Natural Product DOI

https://doi.org/10.57994/7480

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Secotrichagmalin B

Description

Secotrichagmalin B was first documented in 2019 (PMID: 31589431).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03182317292D          

 44 48  0  0  1  0            999 V2000
    6.4044    3.0690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460    2.2594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6205    2.6864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5640    3.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555    1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671    1.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7939    1.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129    1.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555    1.4496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8297    1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1385    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7616    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4393    3.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011    3.3078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4651    4.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2129    3.0640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3889    3.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120    3.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649    3.1451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2330    3.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7409    3.1856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2938    2.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    1.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    1.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    2.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7658    2.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    1.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084    0.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    0.9509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6097    0.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119   -0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1518   -0.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2314   -1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310   -1.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    3.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    4.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    4.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509    5.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362    4.6557    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 30  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 22 40  1  1  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 40 44  1  0  0  0  0
M  END


  Mrv2104 03182317292D          

 44 48  0  0  1  0            999 V2000
    6.4044    3.0690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460    2.2594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6205    2.6864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5640    3.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555    1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671    1.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7939    1.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129    1.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555    1.4496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8297    1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1385    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7616    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4393    3.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011    3.3078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4651    4.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2129    3.0640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3889    3.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120    3.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649    3.1451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2330    3.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7409    3.1856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2938    2.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    1.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    1.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    2.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7658    2.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    1.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084    0.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    0.9509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6097    0.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119   -0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1518   -0.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2314   -1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310   -1.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    3.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    4.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    4.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509    5.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362    4.6557    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 30  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 22 40  1  1  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 40 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353122

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1([C@@H](O)C(=O)OC)[C@@]2(C)CC(=O)[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@H](OC(=O)C=C3\C1=C\C(=O)[C@H]2OC(=O)C(\C)=C\C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O10/c1-7-16(2)28(37)42-27-21(33)12-18-19(32(5)22(34)14-31(27,4)25(32)24(36)29(38)39-6)8-10-30(3)20(18)13-23(35)41-26(30)17-9-11-40-15-17/h7,9,11-13,15,19,24-27,36H,8,10,14H2,1-6H3/b16-7+,18-12+/t19-,24+,25-,26-,27+,30+,31+,32-/m0/s1

> <INCHI_KEY>
YLOUUGVDVZPCLS-KWZFZXANSA-N

> <FORMULA>
C32H36O10

> <MOLECULAR_WEIGHT>
580.63

> <EXACT_MASS>
580.230847359

$$$$

HEADER    PROTEIN                                 18-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAR-23         0                                  
HETATM    1  H   UNK     0      11.955   5.729   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      11.659   4.217   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.492   5.015   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.386   6.833   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.184   3.326   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.699   2.843   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.949   1.911   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.677   3.049   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.984   2.706   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.616   2.715   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.325   4.207   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.622   5.577   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.887   6.609   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.202   6.175   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.068   7.602   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.731   5.720   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       8.193   5.795   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       9.027   7.089   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.489   7.165   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.655   5.871   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.035   7.259   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.116   5.946   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.282   4.652   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.985   3.282   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.995   2.011   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.524   3.207   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.358   4.501   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.896   4.425   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.089   2.897   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.219   1.851   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.096   0.218   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.757   1.775   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.338   0.163   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.649  -0.831   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.217  -0.490   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.499  -2.433   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.182  -3.317   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.805  -3.307   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.703  -4.844   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.413   7.316   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.891   7.552   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.645   9.073   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.015   9.776   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.108   8.691   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9   14                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    2   10   11   32                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    2   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17   18   28                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   27                                             
CONECT   21   20                                                            
CONECT   22   20   23   40                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   20   28                                                  
CONECT   28   27   16   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    9   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   22   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   40                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₆O₁₀

Average Mass

580.6300 Da

Monoisotopic Mass

580.23085 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]1([C@@H](O)C(=O)OC)[C@@]2(C)CC(=O)[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@H](OC(=O)C=C3\C1=C\C(=O)[C@H]2OC(=O)C(\C)=C\C)C1=COC=C1

InChI Identifier

InChI=1S/C32H36O10/c1-7-16(2)28(37)42-27-21(33)12-18-19(32(5)22(34)14-31(27,4)25(32)24(36)29(38)39-6)8-10-30(3)20(18)13-23(35)41-26(30)17-9-11-40-15-17/h7,9,11-13,15,19,24-27,36H,8,10,14H2,1-6H3/b16-7+,18-12+/t19-,24+,25-,26-,27+,30+,31+,32-/m0/s1

InChI Key

YLOUUGVDVZPCLS-KWZFZXANSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400.0, CDCl₃ + Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.0, CDCl₃ + Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-17	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Trichilia connaroides		Not Available

Chemical Taxonomy

Classification

Not classified

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

Not Available

References

General References

Showing NP-Card for Secotrichagmalin B (NP0353122)

MOL for NP0353122 (Secotrichagmalin B)

3D MOL for NP0353122 (Secotrichagmalin B)

3D SDF for NP0353122 (Secotrichagmalin B)

3D-SDF for NP0353122 (Secotrichagmalin B)

PDB for NP0353122 (Secotrichagmalin B)

3D PDB for NP0353122 (Secotrichagmalin B)

SMILES for NP0353122 (Secotrichagmalin B)

INCHI for NP0353122 (Secotrichagmalin B)

Structure for NP0353122 (Secotrichagmalin B)

3D Structure for NP0353122 (Secotrichagmalin B)