NP-MRD: Showing NP-Card for Minimolide I (NP0353645)

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Record Information

Version

2.0

Created at

2026-02-24 10:01:33 UTC

Updated at

2026-02-24 12:01:39 UTC

NP-MRD ID

NP0353645

Natural Product DOI

https://doi.org/10.57994/8184

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Minimolide I

Description

Minimolide I was first documented in 2021 (PMID: 33533247).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03252307132D          

 28 30  0  0  1  0            999 V2000
    1.3110    0.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352   -0.4476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1496    0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746    0.1974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3326    0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890   -0.4476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6847   -0.6312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -0.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349   -1.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -2.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054   -1.2519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2684   -2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -1.6099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5621   -2.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476   -2.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -2.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476   -3.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -4.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -4.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187   -3.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -1.2519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4638   -0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -1.6751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7864   -2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -1.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8136   -0.3737    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
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12 13  1  6  0  0  0
 14 12  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 14  1  0  0  0  0
 22  2  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  2 28  1  0  0  0  0
M  END


  Mrv2104 03252307132D          

 28 30  0  0  1  0            999 V2000
    1.3110    0.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352   -0.4476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1496    0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746    0.1974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3326    0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890   -0.4476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6847   -0.6312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -0.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349   -1.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -2.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054   -1.2519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2684   -2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -1.6099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5621   -2.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476   -2.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -2.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476   -3.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -4.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -4.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187   -3.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -1.2519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4638   -0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -1.6751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7864   -2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -1.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8136   -0.3737    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
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12 13  1  6  0  0  0
 14 12  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 14  1  0  0  0  0
 22  2  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@H](C)[C@]3([H])CCC(=O)[C@@]3(C)[C@@H](OC(=O)C(\C)=C/C)[C@]1([H])[C@H](C)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6,11-14,16-17H,7-9H2,1-5H3/b10-6-/t11-,12+,13+,14-,16-,17+,20+/m1/s1

> <INCHI_KEY>
AIWMWTLSWURRCK-UXPPPGSFSA-N

> <FORMULA>
C20H28O5

> <MOLECULAR_WEIGHT>
348.439

> <EXACT_MASS>
348.193674002

$$$$

HEADER    PROTEIN                                 25-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAR-23         0                                  
HETATM    1  H   UNK     0       2.447   0.581   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       3.052  -0.836   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.013   0.368   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.553   0.368   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.221   1.756   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.513  -0.836   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       5.011  -1.178   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       8.047  -0.698   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.652  -2.114   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.492  -3.127   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.630  -4.661   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.170  -2.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.101  -3.875   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.783  -3.005   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.783  -4.545   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.449  -5.315   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.115  -4.545   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.449  -6.855   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.783  -7.625   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.115  -7.625   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.782  -6.855   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.395  -2.337   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       4.599  -1.377   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       2.073  -3.127   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.468  -4.543   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.913  -2.114   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.588  -2.456   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.519  -0.698   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22   28                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   12                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    6   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   14    2   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    2                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₅

Average Mass

348.4390 Da

Monoisotopic Mass

348.19367 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@@H](C)[C@]3([H])CCC(=O)[C@@]3(C)[C@@H](OC(=O)C(\C)=C/C)[C@]1([H])[C@H](C)C(=O)O2

InChI Identifier

InChI=1S/C20H28O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6,11-14,16-17H,7-9H2,1-5H3/b10-6-/t11-,12+,13+,14-,16-,17+,20+/m1/s1

InChI Key

AIWMWTLSWURRCK-UXPPPGSFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-24	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Centipeda minima		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 Minimolide I (NP0353645)

MOL for NP0353645 (Minimolide I)

3D MOL for NP0353645 (Minimolide I)

3D SDF for NP0353645 (Minimolide I)

3D-SDF for NP0353645 (Minimolide I)

PDB for NP0353645 (Minimolide I)

3D PDB for NP0353645 (Minimolide I)

SMILES for NP0353645 (Minimolide I)

INCHI for NP0353645 (Minimolide I)

Structure for NP0353645 (Minimolide I)

3D Structure for NP0353645 (Minimolide I)