NP-MRD: Showing NP-Card for japonidiene B (NP0351672)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2025-10-11 11:45:54 UTC

Updated at

2025-11-14 03:35:14 UTC

NP-MRD ID

NP0351672

Natural Product DOI

https://doi.org/10.57994/4740

Secondary Accession Numbers

None

Natural Product Identification

Common Name

japonidiene B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04172304572D          

 27 28  0  0  1  0            999 V2000
    1.0488    5.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309    4.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    3.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    2.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8612    3.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8612    6.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309    5.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  6  2  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  6  0  0  0
 20 25  2  0  0  0  0
 26 18  1  0  0  0  0
 26 13  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  1  0  0  0
M  END


  Mrv2104 04172304572D          

 27 28  0  0  1  0            999 V2000
    1.0488    5.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309    4.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    3.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    2.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8612    3.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8612    6.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309    5.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  6  2  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  6  0  0  0
 20 25  2  0  0  0  0
 26 18  1  0  0  0  0
 26 13  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0351672

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@H](C[C@H](C)C=C1C=C[C@@](C)(O)[C@]2(C)C(=O)CCO)OC(=O)[C@@H](C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O6/c1-12-9-14-5-7-19(3,25)20(4,16(23)6-8-21)17(14)15(10-12)26-18(24)13(2)11-22/h5,7,9,12-13,15,17,21-22,25H,6,8,10-11H2,1-4H3/t12-,13+,15+,17-,19-,20-/m1/s1

> <INCHI_KEY>
PVZUPZZMTPXOSX-AXOPDJDESA-N

> <FORMULA>
C20H30O6

> <MOLECULAR_WEIGHT>
366.454

> <EXACT_MASS>
366.204238686

$$$$

HEADER    PROTEIN                                 17-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-23         0                                  
HETATM    1  O   UNK     0       1.958  10.185   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.484   8.737   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.495   7.558   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.021   6.111   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.031   4.931   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.474   7.023   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.474  11.457   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.484   9.743   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0       4.001   6.930   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7    8   26                                             
CONECT    7    6                                                            
CONECT    8    6    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21                                                            
CONECT   25   20                                                            
CONECT   26   18   13    6   27                                             
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₆

Average Mass

366.4540 Da

Monoisotopic Mass

366.20424 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@H](C[C@H](C)C=C1C=C[C@@](C)(O)[C@]2(C)C(=O)CCO)OC(=O)[C@@H](C)CO

InChI Identifier

InChI=1S/C20H30O6/c1-12-9-14-5-7-19(3,25)20(4,16(23)6-8-21)17(14)15(10-12)26-18(24)13(2)11-22/h5,7,9,12-13,15,17,21-22,25H,6,8,10-11H2,1-4H3/t12-,13+,15+,17-,19-,20-/m1/s1

InChI Key

PVZUPZZMTPXOSX-AXOPDJDESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	gugan@caas.cn	Tobacco Research Institute of Chinese Academy of Agricultural Sciences, Qingdao 266101, China	Gu Gan	2025-10-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	gugan@caas.cn	Tobacco Research Institute of Chinese Academy of Agricultural Sciences, Qingdao 266101, China	Gu Gan	2025-10-11	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus japonicus		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 japonidiene B (NP0351672)

MOL for NP0351672 (japonidiene B)

3D MOL for NP0351672 (japonidiene B)

3D SDF for NP0351672 (japonidiene B)

3D-SDF for NP0351672 (japonidiene B)

PDB for NP0351672 (japonidiene B)

3D PDB for NP0351672 (japonidiene B)

SMILES for NP0351672 (japonidiene B)

INCHI for NP0351672 (japonidiene B)

Structure for NP0351672 (japonidiene B)

3D Structure for NP0351672 (japonidiene B)