NP-MRD: Showing NP-Card for Secotrichagmalin C (NP0353123)

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Record Information

Version

2.0

Created at

2026-02-17 20:22:02 UTC

Updated at

2026-02-18 00:01:54 UTC

NP-MRD ID

NP0353123

Natural Product DOI

https://doi.org/10.57994/7481

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Secotrichagmalin C

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03182317342D          

 45 50  0  0  1  0            999 V2000
    1.6242   -0.0801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998   -0.0504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1333    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107   -0.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8241   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -1.3505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0561   -2.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689   -2.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   -2.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555   -3.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996   -2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054   -3.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -1.3114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6006   -2.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -0.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148    0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482   -0.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665   -1.1310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    0.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4265    0.9225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7232    1.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2748    2.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949    3.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5647    2.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204    1.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    0.7945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9082    1.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782    1.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    0.5386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7965    0.6665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695    0.6107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0972    1.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    0.6001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5118    1.3516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    1.2267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1763    1.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    2.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198    2.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    2.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536    3.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 19  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  0  0  0  0
 34 18  1  0  0  0  0
 34 35  1  6  0  0  0
 36 34  1  0  0  0  0
 36  2  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38  4  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  6  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END


  Mrv2104 03182317342D          

 45 50  0  0  1  0            999 V2000
    1.6242   -0.0801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998   -0.0504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1333    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107   -0.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8241   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -1.3505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0561   -2.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689   -2.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   -2.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555   -3.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996   -2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054   -3.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -1.3114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6006   -2.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -0.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148    0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482   -0.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665   -1.1310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    0.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4265    0.9225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7232    1.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2748    2.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949    3.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5647    2.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204    1.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    0.7945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9082    1.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782    1.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    0.5386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7965    0.6665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695    0.6107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0972    1.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    0.6001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5118    1.3516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    1.2267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1763    1.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    2.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198    2.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    2.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536    3.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 19  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  0  0  0  0
 34 18  1  0  0  0  0
 34 35  1  6  0  0  0
 36 34  1  0  0  0  0
 36  2  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38  4  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  6  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353123

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@]3(C)[C@H](OC(=O)C(\C)=C\C)[C@@](O)(O1)C=C1C4=CC(=O)O[C@@H](C5=COC=C5)[C@]4(C)CC[C@]1([H])[C@]2(C)[C@@]3([H])[C@@H](O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O10/c1-7-16(2)26(35)41-28-30(4)14-21-31(5,24(30)23(34)27(36)38-6)19-8-10-29(3)20(18(19)13-32(28,37)42-21)12-22(33)40-25(29)17-9-11-39-15-17/h7,9,11-13,15,19,21,23-25,28,34,37H,8,10,14H2,1-6H3/b16-7+/t19-,21-,23+,24-,25-,28-,29+,30+,31-,32-/m0/s1

> <INCHI_KEY>
YOQKWGDTCNYYRW-ZGVAVADVSA-N

> <FORMULA>
C32H38O10

> <MOLECULAR_WEIGHT>
582.646

> <EXACT_MASS>
582.246497424

$$$$

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       3.032  -0.150   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.493  -0.094   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.249   0.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.020  -0.911   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.538  -1.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.862  -2.521   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.105  -3.862   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.435  -3.876   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.218  -2.550   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.193  -5.217   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.410  -6.544   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.733  -5.232   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.490  -6.572   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.635  -2.448   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.988  -3.947   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.990  -1.617   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.183  -1.756   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.666  -0.193   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.188   0.046   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.155  -1.152   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.677  -0.913   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.644  -2.111   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.230   0.524   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.263   1.722   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.817   3.159   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.980   4.452   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.950   5.647   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.387   5.093   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.305   3.555   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.741   1.483   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.295   2.920   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.774   2.681   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.253   2.442   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.699   1.005   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       5.220   1.244   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0       1.996   1.140   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.048   2.679   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.320   1.120   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0       0.955   2.523   0.000  0.00  0.00           H+0
HETATM   40  C   UNK     0      -0.682   2.290   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.196   2.007   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.170   3.742   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.344   4.025   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.172   4.912   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.660   6.364   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16   36                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6   38                                             
CONECT    5    4                                                            
CONECT    6    4    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    6   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14    2                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19   34                                                  
CONECT   19   18   20   30                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25                                                       
CONECT   30   24   19   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   18   35   36                                             
CONECT   35   34                                                            
CONECT   36   34    2   37   38                                             
CONECT   37   36                                                            
CONECT   38   36    4   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₈O₁₀

Average Mass

582.6460 Da

Monoisotopic Mass

582.24650 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@@]3(C)[C@H](OC(=O)C(\C)=C\C)[C@@](O)(O1)C=C1C4=CC(=O)O[C@@H](C5=COC=C5)[C@]4(C)CC[C@]1([H])[C@]2(C)[C@@]3([H])[C@@H](O)C(=O)OC

InChI Identifier

InChI=1S/C32H38O10/c1-7-16(2)26(35)41-28-30(4)14-21-31(5,24(30)23(34)27(36)38-6)19-8-10-29(3)20(18(19)13-32(28,37)42-21)12-22(33)40-25(29)17-9-11-39-15-17/h7,9,11-13,15,19,21,23-25,28,34,37H,8,10,14H2,1-6H3/b16-7+/t19-,21-,23+,24-,25-,28-,29+,30+,31-,32-/m0/s1

InChI Key

YOQKWGDTCNYYRW-ZGVAVADVSA-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, 600.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, Chloroform-d, 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 C (NP0353123)

MOL for NP0353123 (Secotrichagmalin C)

3D MOL for NP0353123 (Secotrichagmalin C)

3D SDF for NP0353123 (Secotrichagmalin C)

3D-SDF for NP0353123 (Secotrichagmalin C)

PDB for NP0353123 (Secotrichagmalin C)

3D PDB for NP0353123 (Secotrichagmalin C)

SMILES for NP0353123 (Secotrichagmalin C)

INCHI for NP0353123 (Secotrichagmalin C)

Structure for NP0353123 (Secotrichagmalin C)

3D Structure for NP0353123 (Secotrichagmalin C)