NP-MRD: Showing NP-Card for Daturolide K (NP0354110)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2026-06-16 01:16:17 UTC

Updated at

2026-06-16 04:01:34 UTC

NP-MRD ID

NP0354110

Natural Product DOI

https://doi.org/10.57994/8679

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Daturolide K

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01052300222D          

 26 28  0  0  1  0            999 V2000
    2.2089    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -0.0980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9943   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    0.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6435   -0.0722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.7735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6108   -0.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -1.4747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1228   -2.2017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5574   -2.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674   -3.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -5.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266   -4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -3.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -1.5262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4736   -2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -0.0207    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
  4  5  2  0  0  0  0
  3  6  2  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 21  2  0  0  0  0
 14 22  1  0  0  0  0
 23 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23  5  1  0  0  0  0
 23 24  1  6  0  0  0
 12 25  2  0  0  0  0
 11 26  2  0  0  0  0
M  END


  Mrv2104 01052300222D          

 26 28  0  0  1  0            999 V2000
    2.2089    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -0.0980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9943   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    0.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6435   -0.0722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.7735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6108   -0.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -1.4747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1228   -2.2017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5574   -2.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674   -3.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -5.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266   -4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -3.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -1.5262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4736   -2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -0.0207    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
  4  5  2  0  0  0  0
  3  6  2  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 21  2  0  0  0  0
 14 22  1  0  0  0  0
 23 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23  5  1  0  0  0  0
 23 24  1  6  0  0  0
 12 25  2  0  0  0  0
 11 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0354110

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](C[C@@]1(C)C=CC(=O)[C@H]2C)OC(=O)C(\C)=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O5/c1-6-10(2)18(22)24-14-9-20(5)8-7-13(21)11(3)16(20)17-15(14)12(4)19(23)25-17/h6-8,11,14-17H,4,9H2,1-3,5H3/b10-6-/t11-,14-,15-,16-,17+,20-/m1/s1

> <INCHI_KEY>
BJHLOLKTLBXCRD-BVFNANLCSA-N

> <FORMULA>
C20H24O5

> <MOLECULAR_WEIGHT>
344.407

> <EXACT_MASS>
344.162373873

$$$$

HEADER    PROTEIN                                 05-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JAN-23         0                                  
HETATM    1  C   UNK     0       4.123   1.174   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.395  -0.183   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.856  -0.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.128  -1.588   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.939  -2.897   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.045   1.078   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.207  -1.492   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       4.935  -0.135   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       5.746  -1.444   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.740  -0.268   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.166  -0.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.053  -2.386   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.557  -2.753   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.829  -4.110   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.640  -5.419   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.912  -6.776   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.724  -8.085   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.996  -9.442   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.263  -8.037   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.991  -6.680   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.373  -6.824   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.290  -4.158   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.479  -2.849   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.751  -4.206   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.229  -3.380   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.475  -0.039   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4   23                                                       
CONECT    6    3                                                            
CONECT    7    2    8    9   23                                             
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   26                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12    9   14                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   16                                                            
CONECT   22   14   23                                                       
CONECT   23   22    7    5   24                                             
CONECT   24   23                                                            
CONECT   25   12                                                            
CONECT   26   11                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₅

Average Mass

344.4070 Da

Monoisotopic Mass

344.16237 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](C[C@@]1(C)C=CC(=O)[C@H]2C)OC(=O)C(\C)=C/C

InChI Identifier

InChI=1S/C20H24O5/c1-6-10(2)18(22)24-14-9-20(5)8-7-13(21)11(3)16(20)17-15(14)12(4)19(23)25-17/h6-8,11,14-17H,4,9H2,1-3,5H3/b10-6-/t11-,14-,15-,16-,17+,20-/m1/s1

InChI Key

BJHLOLKTLBXCRD-BVFNANLCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	NCI	Jiyeon Hwang	2026-06-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	[email protected]	NCI	Jiyeon Hwang	2026-06-02	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Datura wrightii		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 Daturolide K (NP0354110)

MOL for NP0354110 (Daturolide K)

3D MOL for NP0354110 (Daturolide K)

3D SDF for NP0354110 (Daturolide K)

3D-SDF for NP0354110 (Daturolide K)

PDB for NP0354110 (Daturolide K)

3D PDB for NP0354110 (Daturolide K)

SMILES for NP0354110 (Daturolide K)

INCHI for NP0354110 (Daturolide K)

Structure for NP0354110 (Daturolide K)

3D Structure for NP0354110 (Daturolide K)