NP-MRD: Showing NP-Card for Trigochromene A (NP0331437)

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Record Information

Version

1.0

Created at

2023-01-12 08:00:38 UTC

Updated at

2024-04-19 09:41:04 UTC

NP-MRD ID

NP0331437

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trigochromene A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652301122309002D          

 42 46  0  0  1  0            999 V2000
    3.2505    1.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    1.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703    2.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208    0.9850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5056    0.5248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7728    1.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    1.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6119    1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    1.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    1.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979    0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1608   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    0.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916   -0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314   -0.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083   -0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959   -1.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157   -1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454   -0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4237   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    1.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934   -0.4803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403   -1.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -1.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -0.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   -0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    0.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    1.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    1.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  1  0  0  0
  4 26  1  6  0  0  0
  4 27  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 36 40  1  0  0  0  0
 40 41  2  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 42  1  0  0  0  0
M  END


  Mrv1652301122309002D          

 42 46  0  0  1  0            999 V2000
    3.2505    1.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    1.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703    2.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208    0.9850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5056    0.5248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7728    1.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    1.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6119    1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    1.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    1.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979    0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1608   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    0.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916   -0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314   -0.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083   -0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959   -1.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157   -1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454   -0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4237   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    1.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934   -0.4803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403   -1.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -1.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -0.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   -0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    0.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    1.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    1.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  1  0  0  0
  4 26  1  6  0  0  0
  4 27  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 36 40  1  0  0  0  0
 40 41  2  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331437

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C12C3=C(OC)C(OC)=C(C=C3OC(C)(C)[C@@]1([H])[C@]1([H])C3=C(OC)C(OC)=C(C=C3OC(C)(C)[C@]21[H])C(C)=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O8/c1-13(31)15-11-17-19(27(35-9)25(15)33-7)21-23(29(3,4)37-17)22-20-18(38-30(5,6)24(21)22)12-16(14(2)32)26(34-8)28(20)36-10/h11-12,21-24H,1-10H3/t21-,22?,23+,24+/m1/s1

> <INCHI_KEY>
JOWOHGRHGKTIKC-UMAJQQTDSA-N

> <FORMULA>
C30H36O8

> <MOLECULAR_WEIGHT>
524.61

> <EXACT_MASS>
524.241018119

$$$$

HEADER    PROTEIN                                 12-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-JAN-23         0                                  
HETATM    1  C   UNK     0       6.068   3.649   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.588   3.222   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.424   4.753   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.266   1.839   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.544   0.980   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       7.043   2.437   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       8.080   0.875   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.939   2.153   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.262   3.536   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.121   4.814   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.476   2.048   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.335   3.326   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.871   3.222   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.153   0.665   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.689   0.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.367  -0.823   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.548   1.839   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.294  -0.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.758  -0.508   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.899  -1.786   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.362  -1.682   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.526  -3.213   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.883  -2.109   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.685  -0.299   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       4.524  -1.311   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       6.426   2.851   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       4.407   0.560   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       3.908  -0.897   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0       2.870   0.665   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.011  -0.613   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.689  -1.996   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.830  -3.274   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.475  -0.508   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.384  -1.786   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.921  -1.682   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.203   0.875   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.739   0.980   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.598  -0.299   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.417   2.363   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.656   2.153   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.193   2.048   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.052   3.326   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   42                                             
CONECT    3    2                                                            
CONECT    4    2    5   26   27                                             
CONECT    5    4    6    7   24                                             
CONECT    6    5                                                            
CONECT    7    5    8   19                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19                                                       
CONECT   19   18    7   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21    5   25   27                                             
CONECT   25   24                                                            
CONECT   26    4                                                            
CONECT   27    4   24   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30   41                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   36   41                                                       
CONECT   41   40   29   42                                                  
CONECT   42   41    2                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆O₈

Average Mass

524.6100 Da

Monoisotopic Mass

524.24102 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H]C12C3=C(OC)C(OC)=C(C=C3OC(C)(C)[C@@]1([H])[C@]1([H])C3=C(OC)C(OC)=C(C=C3OC(C)(C)[C@]21[H])C(C)=O)C(C)=O

InChI Identifier

InChI=1S/C30H36O8/c1-13(31)15-11-17-19(27(35-9)25(15)33-7)21-23(29(3,4)37-17)22-20-18(38-30(5,6)24(21)22)12-16(14(2)32)26(34-8)28(20)36-10/h11-12,21-24H,1-10H3/t21-,22?,23+,24+/m1/s1

InChI Key

JOWOHGRHGKTIKC-UMAJQQTDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental)	houljiang@126.com	Not Available	Not Available	2023-01-12	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	houljiang@126.com	Not Available	Not Available	2023-01-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.2 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.94 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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

Not Available

Showing NP-Card for Trigochromene A (NP0331437)

MOL for NP0331437 (Trigochromene A)

3D MOL for NP0331437 (Trigochromene A)

3D SDF for NP0331437 (Trigochromene A)

3D-SDF for NP0331437 (Trigochromene A)

PDB for NP0331437 (Trigochromene A)

3D PDB for NP0331437 (Trigochromene A)

SMILES for NP0331437 (Trigochromene A)

INCHI for NP0331437 (Trigochromene A)

Structure for NP0331437 (Trigochromene A)

3D Structure for NP0331437 (Trigochromene A)