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Showing NP-Card for 6-epi-Strobilactone A (NP0353474)

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Record Information
Version2.0
Created at2026-02-22 05:53:43 UTC
Updated at2026-02-22 08:01:25 UTC
NP-MRD IDNP0353474
Natural Product DOIhttps://doi.org/10.57994/7981
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-epi-Strobilactone A
Description 6-epi-Strobilactone A was first documented in 2021 (PMID: 34033718).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0353474 (6-epi-Strobilactone A)


  Mrv2104 03232303062D          

 20 22  0  0  1  0            999 V2000
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1937    2.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -1.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0047   -0.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6853   -0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    1.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
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3D MOL for NP0353474 (6-epi-Strobilactone A)

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3D SDF for NP0353474 (6-epi-Strobilactone A)

  Mrv2104 03232303062D          

 20 22  0  0  1  0            999 V2000
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1937    2.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -1.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0047   -0.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6853   -0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    1.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353474

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@@H](O)C=C3COC(=O)[C@]3(O)[C@@]1(C)CCCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-13(2)5-4-6-14(3)11(13)10(16)7-9-8-19-12(17)15(9,14)18/h7,10-11,16,18H,4-6,8H2,1-3H3/t10-,11-,14-,15-/m0/s1

> <INCHI_KEY>
ITJIJDWFGMAIKB-GVARAGBVSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.337

> <EXACT_MASS>
266.151809188

$$$$

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3D-SDF for NP0353474 (6-epi-Strobilactone A)
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PDB for NP0353474 (6-epi-Strobilactone A)
HEADER    PROTEIN                                 23-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-23         0                                  
HETATM    1  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       2.145   2.079   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.956   3.388   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.228   4.745   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.495   3.340   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.223   1.983   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.719   1.616   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.832   0.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.406  -0.502   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.039  -1.998   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.412   0.674   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.742  -0.713   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.873   0.722   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.146  -0.794   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.062  -0.587   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.522  -0.539   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.206   0.818   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.606   2.127   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.674   2.984   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.600   3.667   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13   18                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    6   12   13                                             
CONECT   12   11                                                            
CONECT   13   11    2   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    2   19   20                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

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3D PDB for NP0353474 (6-epi-Strobilactone A)
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SMILES for NP0353474 (6-epi-Strobilactone A)
[H][C@@]12[C@@H](O)C=C3COC(=O)[C@]3(O)[C@@]1(C)CCCC2(C)C
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INCHI for NP0353474 (6-epi-Strobilactone A)
InChI=1S/C15H22O4/c1-13(2)5-4-6-14(3)11(13)10(16)7-9-8-19-12(17)15(9,14)18/h7,10-11,16,18H,4-6,8H2,1-3H3/t10-,11-,14-,15-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H22O4
Average Mass266.3370 Da
Monoisotopic Mass266.15181 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@@]12[C@@H](O)C=C3COC(=O)[C@]3(O)[C@@]1(C)CCCC2(C)C
InChI Identifier
InChI=1S/C15H22O4/c1-13(2)5-4-6-14(3)11(13)10(16)7-9-8-19-12(17)15(9,14)18/h7,10-11,16,18H,4-6,8H2,1-3H3/t10-,11-,14-,15-/m0/s1
InChI KeyITJIJDWFGMAIKB-GVARAGBVSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500.0, Dimethylsulfoxide-d6, simulated)[email protected]Not AvailableNot Available2026-02-22View Spectrum
1D NMR13C NMR Spectrum (1D, 125.0, Dimethylsulfoxide-d6, simulated)[email protected]Not AvailableNot Available2026-02-22View Spectrum
Species
Species of Origin
Species NameSourceReference
Aspergillus sp. RR-YLW-12
      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
  1. DOI: 10.1021/acs.jnatprod.1c00021