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Showing NP-Card for Theissenepoxide (NP0353463)

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Record Information
Version2.0
Created at2026-02-22 03:47:46 UTC
Updated at2026-02-22 04:01:11 UTC
NP-MRD IDNP0353463
Natural Product DOIhttps://doi.org/10.57994/7965
Secondary Accession NumbersNone
Natural Product Identification
Common NameTheissenepoxide
Description Theissenepoxide was first documented in 2021 (PMID: 34185528).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0353463 (Theissenepoxide)


  Mrv2104 03232301002D          

 16 17  0  0  1  0            999 V2000
    2.6197    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3342    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6197   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9053    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  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
 12  6  1  0  0  0  0
 12 13  1  1  0  0  0
 14 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15  2  1  0  0  0  0
 15 16  1  1  0  0  0
 14 16  1  1  0  0  0
M  END
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3D MOL for NP0353463 (Theissenepoxide)

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3D SDF for NP0353463 (Theissenepoxide)

  Mrv2104 03232301002D          

 16 17  0  0  1  0            999 V2000
    2.6197    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3342    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6197   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9053    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  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
 12  6  1  0  0  0  0
 12 13  1  1  0  0  0
 14 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15  2  1  0  0  0  0
 15 16  1  1  0  0  0
 14 16  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0353463

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC\C=C\C1=C(CO)[C@@H](O)[C@@H]2O[C@@H]2[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O4/c1-2-3-4-5-7-8(6-13)10(15)12-11(16-12)9(7)14/h4-5,9-15H,2-3,6H2,1H3/b5-4+/t9-,10-,11-,12+/m1/s1

> <INCHI_KEY>
JKYQNCJKJUVWRL-DCBQNDSVSA-N

> <FORMULA>
C12H18O4

> <MOLECULAR_WEIGHT>
226.272

> <EXACT_MASS>
226.12050906

$$$$

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3D-SDF for NP0353463 (Theissenepoxide)
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PDB for NP0353463 (Theissenepoxide)
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  O   UNK     0       4.890   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.890   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.224   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.558   2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.891   1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.224   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.558  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.558  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.891  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.891  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.225  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.890  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.890  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.556   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.556   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.223   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    6   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14    2   16                                                  
CONECT   16   15   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

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3D PDB for NP0353463 (Theissenepoxide)
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SMILES for NP0353463 (Theissenepoxide)
CCC\C=C\C1=C(CO)[C@@H](O)[C@@H]2O[C@@H]2[C@@H]1O
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INCHI for NP0353463 (Theissenepoxide)
InChI=1S/C12H18O4/c1-2-3-4-5-7-8(6-13)10(15)12-11(16-12)9(7)14/h4-5,9-15H,2-3,6H2,1H3/b5-4+/t9-,10-,11-,12+/m1/s1
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SynonymsNot Available
Chemical FormulaC12H18O4
Average Mass226.2720 Da
Monoisotopic Mass226.12051 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CCC\C=C\C1=C(CO)[C@@H](O)[C@@H]2O[C@@H]2[C@@H]1O
InChI Identifier
InChI=1S/C12H18O4/c1-2-3-4-5-7-8(6-13)10(15)12-11(16-12)9(7)14/h4-5,9-15H,2-3,6H2,1H3/b5-4+/t9-,10-,11-,12+/m1/s1
InChI KeyJKYQNCJKJUVWRL-DCBQNDSVSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Theissenia cinerea 89091602
      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.0c01307
  2. PMID: 34185528