NP-MRD: Showing NP-Card for Japonicone D (NP0141313)

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Record Information

Version

2.0

Created at

2022-06-29 22:44:09 UTC

Updated at

2022-06-29 22:44:09 UTC

NP-MRD ID

NP0141313

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Japonicone D

Description

4-[14'-(Acetyloxy)-6-hydroxy-6,9',15'-trimethyl-4'-methylidene-2,5'-dioxo-3a,6,7,7a-tetrahydro-2H-6'-oxaspiro[1-benzofuran-3,13'-tetracyclo[8.5.0.0³,⁷.0¹¹,¹⁴]Pentadecan]-1'(15')-en-5-yl]pentyl acetate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on 4-[14'-(acetyloxy)-6-hydroxy-6,9',15'-trimethyl-4'-methylidene-2,5'-dioxo-3a,6,7,7a-tetrahydro-2H-6'-oxaspiro[1-benzofuran-3,13'-tetracyclo[8.5.0.0³,⁷.0¹¹,¹⁴]Pentadecan]-1'(15')-en-5-yl]pentyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200442D          

 43 48  0  0  0  0            999 V2000
    7.9966    2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1357    1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9287    1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2453    0.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8471   -0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0339   -0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6207   -0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6940    1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    1.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5334    0.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190    0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183   -1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118   -0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589   -0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125    0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284    1.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    2.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102   -1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8322   -1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4112   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2558   -1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1581   -0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8806   -1.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0556    0.0955    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
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  9 34  1  0  0  0  0
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 35 36  2  0  0  0  0
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  8 38  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
  4 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652306302200442D          

 43 48  0  0  0  0            999 V2000
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    5.1190    0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183   -1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118   -0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589   -0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125    0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284    1.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    2.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102   -1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358   -1.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0713   -1.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176   -2.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8778   -2.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307   -2.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771   -3.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8300   -4.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764   -4.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293   -5.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699   -4.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5587   -0.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5121   -1.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136   -1.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8322   -1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4112   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2558   -1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1581   -0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8806   -1.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0556    0.0955    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
  8 38  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
  4 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141313

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCCOC(C)=O)C1=CC2C(CC1(C)O)OC(=O)C21CC2C3C(C)CC4OC(=O)C(=C)C4CC3=C(C)C12OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O9/c1-16(9-8-10-40-20(5)35)24-13-25-28(15-32(24,7)39)42-31(38)33(25)14-26-29-17(2)11-27-22(18(3)30(37)41-27)12-23(29)19(4)34(26,33)43-21(6)36/h13,16-17,22,25-29,39H,3,8-12,14-15H2,1-2,4-7H3

> <INCHI_KEY>
SBGJPGSOZRPPED-UHFFFAOYSA-N

> <FORMULA>
C34H44O9

> <MOLECULAR_WEIGHT>
596.717

> <EXACT_MASS>
596.298532997

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0      14.927   3.833   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.187   2.315   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.667   1.891   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.258   0.469   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.515  -0.880   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.997  -1.140   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.847  -0.115   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.359  -0.510   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.523   0.784   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.495   1.978   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.932   1.423   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.301   2.950   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.329   1.756   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.556   0.424   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.028  -1.041   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.994  -2.183   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.489  -1.859   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.017  -0.393   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.050   0.748   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.893   2.280   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.301   2.903   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.625   4.409   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.112  -3.352   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.040  -2.382   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.466  -3.649   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.433  -4.791   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.972  -3.973   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.444  -5.439   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.411  -6.581   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.883  -8.047   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.849  -9.188   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.321 -10.654   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.344  -8.864   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.376  -0.244   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.692  -1.751   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.156  -2.230   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.545  -2.778   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.753  -1.998   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.568  -2.004   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.277  -3.516   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.962  -1.350   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      20.310  -2.093   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      18.770   0.178   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   43                                                  
CONECT    5    4    6   39                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   38                                                  
CONECT    9    8   10   13   34                                             
CONECT   10    9   11   12                                                  
CONECT   11   10    2    7                                                  
CONECT   12   10   13                                                       
CONECT   13   12    9   14   21                                             
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18   23   24                                             
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   13   22                                                  
CONECT   22   21                                                            
CONECT   23   17                                                            
CONECT   24   17                                                            
CONECT   25   16   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    9   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38    8                                                            
CONECT   39    5   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    4                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
4-[14'-(Acetyloxy)-6-hydroxy-6,9',15'-trimethyl-4'-methylidene-2,5'-dioxo-3a,6,7,7a-tetrahydro-2H-6'-oxaspiro[1-benzofuran-3,13'-tetracyclo[8.5.0.0,.0,]pentadecan]-1'(15')-en-5-yl]pentyl acetic acid	Generator

Chemical Formula

C₃₄H₄₄O₉

Average Mass

596.7170 Da

Monoisotopic Mass

596.29853 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(CCCOC(C)=O)C1=CC2C(CC1(C)O)OC(=O)C21CC2C3C(C)CC4OC(=O)C(=C)C4CC3=C(C)C12OC(C)=O

InChI Identifier

InChI=1S/C34H44O9/c1-16(9-8-10-40-20(5)35)24-13-25-28(15-32(24,7)39)42-31(38)33(25)14-26-29-17(2)11-27-22(18(3)30(37)41-27)12-23(29)19(4)34(26,33)43-21(6)36/h13,16-17,22,25-29,39H,3,8-12,14-15H2,1-2,4-7H3

InChI Key

SBGJPGSOZRPPED-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Tetracarboxylic acid or derivatives
Benzofuran
Gamma butyrolactone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

137796308

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Japonicone D (NP0141313)

MOL for NP0141313 (Japonicone D)

3D MOL for NP0141313 (Japonicone D)

3D SDF for NP0141313 (Japonicone D)

3D-SDF for NP0141313 (Japonicone D)

PDB for NP0141313 (Japonicone D)

3D PDB for NP0141313 (Japonicone D)

SMILES for NP0141313 (Japonicone D)

INCHI for NP0141313 (Japonicone D)

Structure for NP0141313 (Japonicone D)

3D Structure for NP0141313 (Japonicone D)