NP-MRD: Showing NP-Card for 12-oxo-heteronemin (NP0351925)

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Record Information

Version

2.0

Created at

2025-11-23 10:59:58 UTC

Updated at

2025-11-24 01:02:16 UTC

NP-MRD ID

NP0351925

Natural Product DOI

https://doi.org/10.57994/4997

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-oxo-heteronemin

Description

12-oxo-heteronemin was first documented in 2025 (PMID: 41237174).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05302304122D          

 39 43  0  0  1  0            999 V2000
    4.4157    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.4627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6125   -0.2580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0358   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607   -0.9535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2840   -1.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1089   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5105   -0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5323   -2.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623   -0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403    0.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    1.0967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1979    1.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    2.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    3.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5909    2.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.4752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4374   -0.2454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    0.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -0.2705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2109   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860   -0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -0.2956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -1.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    0.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9410    1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.4376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9627   -0.2831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659    1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924    1.8915    0.0000 O   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  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 13  1  0  0  0  0
 18 10  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  6  0  0  0
  3 20  1  6  0  0  0
  3 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 33 25  1  0  0  0  0
 33 34  1  1  0  0  0
 35 33  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END


  Mrv2104 05302304122D          

 39 43  0  0  1  0            999 V2000
    4.4157    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.4627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6125   -0.2580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0358   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607   -0.9535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2840   -1.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1089   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5105   -0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5323   -2.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623   -0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403    0.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    1.0967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1979    1.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    2.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    3.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5909    2.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.4752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4374   -0.2454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    0.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -0.2705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2109   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860   -0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -0.2956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -1.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    0.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9410    1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.4376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9627   -0.2831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659    1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924    1.8915    0.0000 O   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  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 13  1  0  0  0  0
 18 10  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  6  0  0  0
  3 20  1  6  0  0  0
  3 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 33 25  1  0  0  0  0
 33 34  1  1  0  0  0
 35 33  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351925

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@H](OC(C)=O)OC=C1[C@H](C[C@@]1([H])[C@]3(C)CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])CC(=O)[C@]21C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O6/c1-16(30)34-19-13-22-28(6)12-9-20-26(3,4)10-8-11-27(20,5)21(28)14-23(32)29(22,7)24-18(19)15-33-25(24)35-17(2)31/h15,19-22,24-25H,8-14H2,1-7H3/t19-,20-,21+,22-,24+,25-,27-,28+,29+/m0/s1

> <INCHI_KEY>
IYYLJWDVZZTHJT-AARRLEOQSA-N

> <FORMULA>
C29H42O6

> <MOLECULAR_WEIGHT>
486.649

> <EXACT_MASS>
486.298139072

$$$$

HEADER    PROTEIN                                 30-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAY-23         0                                  
HETATM    1  C   UNK     0       8.243   2.209   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.493   0.864   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.743  -0.482   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.534  -1.803   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.073  -1.780   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.864  -3.102   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.403  -3.078   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.153  -1.733   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.194  -4.400   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.823  -0.435   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.324  -0.092   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.462   1.442   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.046   2.047   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.703   3.548   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.831   4.596   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.488   6.097   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.303   4.143   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.033   0.887   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       8.283  -0.458   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       5.953   0.840   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       5.204  -0.505   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.994  -1.827   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.454  -1.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.914  -1.874   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.124  -0.552   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       0.584  -0.575   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.875  -2.088   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.855  -1.124   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.206   0.747   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.543   2.092   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.083   2.115   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.874   0.793   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.623   2.139   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.413   0.817   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0       3.664  -0.528   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0       5.163   2.162   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.703   2.185   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.452   3.531   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18   38                                             
CONECT    3    2    4   20   21                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   10    2   19                                             
CONECT   19   18                                                            
CONECT   20    3                                                            
CONECT   21    3   22   23   35                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   33                                             
CONECT   26   25                                                            
CONECT   27   25   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   25   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   21   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37    2   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₂O₆

Average Mass

486.6490 Da

Monoisotopic Mass

486.29814 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@H](OC(C)=O)OC=C1[C@H](C[C@@]1([H])[C@]3(C)CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])CC(=O)[C@]21C)OC(C)=O

InChI Identifier

InChI=1S/C29H42O6/c1-16(30)34-19-13-22-28(6)12-9-20-26(3,4)10-8-11-27(20,5)21(28)14-23(32)29(22,7)24-18(19)15-33-25(24)35-17(2)31/h15,19-22,24-25H,8-14H2,1-7H3/t19-,20-,21+,22-,24+,25-,27-,28+,29+/m0/s1

InChI Key

IYYLJWDVZZTHJT-AARRLEOQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	simmswli@163.com	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	simmswli@163.com	School of Medicine Shanghai University	Song-Wei Li	2025-11-23	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Glossodoris hikuerensis		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 12-oxo-heteronemin (NP0351925)

MOL for NP0351925 (12-oxo-heteronemin)

3D MOL for NP0351925 (12-oxo-heteronemin)

3D SDF for NP0351925 (12-oxo-heteronemin)

3D-SDF for NP0351925 (12-oxo-heteronemin)

PDB for NP0351925 (12-oxo-heteronemin)

3D PDB for NP0351925 (12-oxo-heteronemin)

SMILES for NP0351925 (12-oxo-heteronemin)

INCHI for NP0351925 (12-oxo-heteronemin)

Structure for NP0351925 (12-oxo-heteronemin)

3D Structure for NP0351925 (12-oxo-heteronemin)