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Showing NP-Card for convolutamine L (NP0353220)

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Record Information
Version2.0
Created at2026-02-19 05:46:26 UTC
Updated at2026-02-19 08:01:10 UTC
NP-MRD IDNP0353220
Natural Product DOIhttps://doi.org/10.57994/7649
Secondary Accession NumbersNone
Natural Product Identification
Common Nameconvolutamine L
Description convolutamine L was first documented in 2020 (PMID: 33105995).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0353220 (convolutamine L)


  Mrv2104 03202302592D          

 14 14  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  1   9   1
M  END
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3D MOL for NP0353220 (convolutamine L)

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3D SDF for NP0353220 (convolutamine L)

  Mrv2104 03202302592D          

 14 14  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_ID>
NP0353220

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[NH2+]CCC1=C(Br)C=C(Br)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13Br2NO/c1-13-4-3-7-5-10(14-2)9(12)6-8(7)11/h5-6,13H,3-4H2,1-2H3/p+1

> <INCHI_KEY>
YSAGWERMVALLPO-UHFFFAOYSA-O

> <FORMULA>
C10H14Br2NO

> <MOLECULAR_WEIGHT>
324.035

> <EXACT_MASS>
321.943666

$$$$

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3D-SDF for NP0353220 (convolutamine L)
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PDB for NP0353220 (convolutamine L)
HEADER    PROTEIN                                 20-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-23         0                                  
HETATM    1 Br   UNK     0       1.334   3.850   0.000  0.00  0.00          Br+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5 Br   UNK     0       4.001  -0.770   0.000  0.00  0.00          Br+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+1
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12                                                       
CONECT   12   11    2   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0353220 (convolutamine L)
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SMILES for NP0353220 (convolutamine L)
C[NH2+]CCC1=C(Br)C=C(Br)C(OC)=C1
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INCHI for NP0353220 (convolutamine L)
InChI=1S/C10H13Br2NO/c1-13-4-3-7-5-10(14-2)9(12)6-8(7)11/h5-6,13H,3-4H2,1-2H3/p+1
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SynonymsNot Available
Chemical FormulaC10H14Br2NO
Average Mass324.0350 Da
Monoisotopic Mass321.94367 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C[NH2+]CCC1=C(Br)C=C(Br)C(OC)=C1
InChI Identifier
InChI=1S/C10H13Br2NO/c1-13-4-3-7-5-10(14-2)9(12)6-8(7)11/h5-6,13H,3-4H2,1-2H3/p+1
InChI KeyYSAGWERMVALLPO-UHFFFAOYSA-O
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 Available2026-02-19View Spectrum
1D NMR13C NMR Spectrum (1D, 125.0, Dimethylsulfoxide-d6, simulated)[email protected]Not AvailableNot Available2026-02-19View Spectrum
Species
Species of Origin
Species NameSourceReference
Amathia lamourouxi
      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.0c00929
  2. PMID: 33105995