Np mrd loader

Showing NP-Card for japonidiene H (NP0351678)

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Record Information
Version2.0
Created at2025-10-11 11:52:27 UTC
Updated at2025-11-14 03:35:30 UTC
NP-MRD IDNP0351678
Natural Product DOIhttps://doi.org/10.57994/4746
Secondary Accession NumbersNone
Natural Product Identification
Common Namejaponidiene H
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0351678 (japonidiene H)


  Mrv2104 04172305042D          

 24 25  0  0  1  0            999 V2000
    2.9559    0.2692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -0.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -0.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138    0.2692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -0.9683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9592   -0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -1.6002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3020   -0.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -1.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -2.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960   -1.3980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0085   -1.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -0.4795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1808    0.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.1115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7111   -0.3363    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 21  1  0  0  0  0
 23 16  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
Download

3D MOL for NP0351678 (japonidiene H)

Download
3D SDF for NP0351678 (japonidiene H)

  Mrv2104 04172305042D          

 24 25  0  0  1  0            999 V2000
    2.9559    0.2692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -0.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -0.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138    0.2692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -0.9683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9592   -0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -1.6002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3020   -0.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -1.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -2.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960   -1.3980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0085   -1.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -0.4795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1808    0.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.1115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7111   -0.3363    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 21  1  0  0  0  0
 23 16  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0351678

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@@H](O)C[C@H](C)C=C1C=C[C@@](C)(O)[C@]2(C)C(=O)CCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O5/c1-11-9-13-5-7-17(3,22)18(4,16(13)14(20)10-11)15(21)6-8-23-12(2)19/h5,7,9,11,14,16,20,22H,6,8,10H2,1-4H3/t11-,14+,16-,17-,18-/m1/s1

> <INCHI_KEY>
WEUSUAAPXHNBTI-YRXZQJGNSA-N

> <FORMULA>
C18H26O5

> <MOLECULAR_WEIGHT>
322.401

> <EXACT_MASS>
322.178023937

$$$$

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3D-SDF for NP0351678 (japonidiene H)
Download
PDB for NP0351678 (japonidiene H)
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       5.518   0.503   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.518  -1.037   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.851  -1.807   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.185  -1.037   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.519  -1.807   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.852  -1.037   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.186  -1.807   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.852   0.503   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.184  -1.807   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.657  -0.360   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.174  -2.987   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.164  -1.807   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.508  -3.757   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.647  -4.434   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.131  -4.702   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.141  -3.522   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.624  -3.789   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.366  -2.610   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.882  -2.877   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.161  -1.163   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.677  -0.895   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.204   0.552   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667  -2.075   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       3.194  -0.628   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2   10   11   23                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16    9   24                                             
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

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3D PDB for NP0351678 (japonidiene H)
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SMILES for NP0351678 (japonidiene H)
[H][C@]12[C@@H](O)C[C@H](C)C=C1C=C[C@@](C)(O)[C@]2(C)C(=O)CCOC(C)=O
Download
INCHI for NP0351678 (japonidiene H)
InChI=1S/C18H26O5/c1-11-9-13-5-7-17(3,22)18(4,16(13)14(20)10-11)15(21)6-8-23-12(2)19/h5,7,9,11,14,16,20,22H,6,8,10H2,1-4H3/t11-,14+,16-,17-,18-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC18H26O5
Average Mass322.4010 Da
Monoisotopic Mass322.17802 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@]12[C@@H](O)C[C@H](C)C=C1C=C[C@@](C)(O)[C@]2(C)C(=O)CCOC(C)=O
InChI Identifier
InChI=1S/C18H26O5/c1-11-9-13-5-7-17(3,22)18(4,16(13)14(20)10-11)15(21)6-8-23-12(2)19/h5,7,9,11,14,16,20,22H,6,8,10H2,1-4H3/t11-,14+,16-,17-,18-/m1/s1
InChI KeyWEUSUAAPXHNBTI-YRXZQJGNSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)gugan@caas.cnTobacco Research Institute of Chinese Academy of Agricultural Sciences, Qingdao 266101, ChinaGu Gan2025-10-11View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)gugan@caas.cnTobacco Research Institute of Chinese Academy of Agricultural Sciences, Qingdao 266101, ChinaGu Gan2025-10-11View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aspergillus japonicus
      Not Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
External LinksNot Available
References
General References