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Showing NP-Card for Ireneamide A (NP0353341)

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Record Information
Version2.0
Created at2026-02-20 11:59:05 UTC
Updated at2026-02-20 12:05:48 UTC
NP-MRD IDNP0353341
Natural Product DOIhttps://doi.org/10.57994/7806
Secondary Accession NumbersNone
Natural Product Identification
Common NameIreneamide A
Description Ireneamide A was first documented in 2020 (PMID: 33030894).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0353341 (Ireneamide A)


  Mrv2104 03212309112D          

 17 17  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -2.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -1.3177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -1.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610   -1.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2459   -2.5663    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308   -3.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133   -2.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784   -3.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
  5 17  2  0  0  0  0
  2 17  1  0  0  0  0
M  END
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3D MOL for NP0353341 (Ireneamide A)

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3D SDF for NP0353341 (Ireneamide A)

  Mrv2104 03212309112D          

 17 17  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -2.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -1.3177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -1.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610   -1.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2459   -2.5663    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308   -3.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133   -2.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784   -3.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
  5 17  2  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353341

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C=NC(\C=C\C(=O)NCCS(O)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O4S/c1-12-6-8(11-7-12)2-3-9(13)10-4-5-17(14,15)16/h2-3,6-7H,4-5H2,1H3,(H,10,13)(H,14,15,16)/b3-2+

> <INCHI_KEY>
RPUGPCOOXXTDAU-NSCUHMNNSA-N

> <FORMULA>
C9H13N3O4S

> <MOLECULAR_WEIGHT>
259.28

> <EXACT_MASS>
259.062677085

$$$$

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3D-SDF for NP0353341 (Ireneamide A)
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PDB for NP0353341 (Ireneamide A)
HEADER    PROTEIN                                 21-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-23         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.052  -2.621   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.426  -4.027   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -4.584  -2.460   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -5.489  -3.706   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.020  -3.545   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      -7.926  -4.790   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      -8.831  -6.036   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -9.172  -3.885   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -6.680  -5.696   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    5    2                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

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3D PDB for NP0353341 (Ireneamide A)
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SMILES for NP0353341 (Ireneamide A)
CN1C=NC(\C=C\C(=O)NCCS(O)(=O)=O)=C1
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INCHI for NP0353341 (Ireneamide A)
InChI=1S/C9H13N3O4S/c1-12-6-8(11-7-12)2-3-9(13)10-4-5-17(14,15)16/h2-3,6-7H,4-5H2,1H3,(H,10,13)(H,14,15,16)/b3-2+
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H13N3O4S
Average Mass259.2800 Da
Monoisotopic Mass259.06268 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CN1C=NC(\C=C\C(=O)NCCS(O)(=O)=O)=C1
InChI Identifier
InChI=1S/C9H13N3O4S/c1-12-6-8(11-7-12)2-3-9(13)10-4-5-17(14,15)16/h2-3,6-7H,4-5H2,1H3,(H,10,13)(H,14,15,16)/b3-2+
InChI KeyRPUGPCOOXXTDAU-NSCUHMNNSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400.0, Deuterium oxide, simulated)epoynton@sfu.caNot AvailableNot Available2026-02-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100.0, Deuterium oxide, simulated)epoynton@sfu.caNot AvailableNot Available2026-02-20View Spectrum
Species
Species of Origin
Species NameSourceReference
Cnemidocarpa irene
      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.0c00789
  2. PMID: 33030894