Np mrd loader

Showing NP-Card for Paraconfuranone N (NP0351599)

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Record Information
Version2.0
Created at2025-09-30 14:45:23 UTC
Updated at2025-10-01 01:00:45 UTC
NP-MRD IDNP0351599
Natural Product DOIhttps://doi.org/10.57994/4646
Secondary Accession NumbersNone
Natural Product Identification
Common NameParaconfuranone N
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0351599 (Paraconfuranone N)


  Mrv2104 04062307572D          

 19 19  0  0  1  0            999 V2000
    2.0198    0.8843    0.0000 O   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 C   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  2  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 C   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
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1628    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777    3.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323    4.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12  2  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  1  0  0  0
M  END
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3D MOL for NP0351599 (Paraconfuranone N)

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3D SDF for NP0351599 (Paraconfuranone N)

  Mrv2104 04062307572D          

 19 19  0  0  1  0            999 V2000
    2.0198    0.8843    0.0000 O   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 C   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  2  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 C   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
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1628    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777    3.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323    4.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12  2  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0351599

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C\C=C\[C@@]1(C)OC(\C=C\[C@H](O)CC)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O3/c1-4-6-7-8-11-16(3)15(18)12-14(19-16)10-9-13(17)5-2/h6-13,17H,4-5H2,1-3H3/b7-6+,10-9+,11-8+/t13-,16-/m1/s1

> <INCHI_KEY>
BUZSXZLXNIVCKE-VLFUSGORSA-N

> <FORMULA>
C16H22O3

> <MOLECULAR_WEIGHT>
262.349

> <EXACT_MASS>
262.156894568

$$$$

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3D-SDF for NP0351599 (Paraconfuranone N)
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PDB for NP0351599 (Paraconfuranone N)
HEADER    PROTEIN                                 06-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-23         0                                  
HETATM    1  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.052  -2.621   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.426  -4.027   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.584  -2.460   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.489  -3.706   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.304   3.422   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.088   4.747   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.332   6.089   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.116   7.414   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.360   8.756   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.180   8.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.816   3.422   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    4   12                                                       
CONECT   12   11    2   13   19                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   12                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

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3D PDB for NP0351599 (Paraconfuranone N)
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SMILES for NP0351599 (Paraconfuranone N)
CC\C=C\C=C\[C@@]1(C)OC(\C=C\[C@H](O)CC)=CC1=O
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INCHI for NP0351599 (Paraconfuranone N)
InChI=1S/C16H22O3/c1-4-6-7-8-11-16(3)15(18)12-14(19-16)10-9-13(17)5-2/h6-13,17H,4-5H2,1-3H3/b7-6+,10-9+,11-8+/t13-,16-/m1/s1
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SynonymsNot Available
Chemical FormulaC16H22O3
Average Mass262.3490 Da
Monoisotopic Mass262.15689 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC\C=C\C=C\[C@@]1(C)OC(\C=C\[C@H](O)CC)=CC1=O
InChI Identifier
InChI=1S/C16H22O3/c1-4-6-7-8-11-16(3)15(18)12-14(19-16)10-9-13(17)5-2/h6-13,17H,4-5H2,1-3H3/b7-6+,10-9+,11-8+/t13-,16-/m1/s1
InChI KeyBUZSXZLXNIVCKE-VLFUSGORSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)dongdong.wang@nih.govNCI-FrederickDong Wang2025-09-30View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)dongdong.wang@nih.govNCI-FrederickDong Wang2025-09-30View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)dongdong.wang@nih.govNCI-FrederickDong Wang2025-09-30View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)dongdong.wang@nih.govNCI-FrederickDong Wang2025-09-30View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)dongdong.wang@nih.govNCI-FrederickDong Wang2025-09-30View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Paraconiothyrium sporulosum
      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: 10.1016/j.tet.2025.134952