Np mrd loader

Showing NP-Card for pantanitrimerotin (NP0353853)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2026-03-20 19:48:34 UTC
Updated at2026-04-11 03:35:06 UTC
NP-MRD IDNP0353853
Natural Product DOIhttps://doi.org/10.57994/8414
Secondary Accession NumbersNone
Natural Product Identification
Common Namepantanitrimerotin
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0353853 (pantanitrimerotin)


  Mrv2104 04182316582D          

 15 16  0  0  1  0            999 V2000
   -0.9962   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
Download

3D MOL for NP0353853 (pantanitrimerotin)

Download
3D SDF for NP0353853 (pantanitrimerotin)

  Mrv2104 04182316582D          

 15 16  0  0  1  0            999 V2000
   -0.9962   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353853

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)[C@H]1CC2=CC(=CC=C2O1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO2/c1-12(2,14)11-6-9-5-8(7-13)3-4-10(9)15-11/h3-5,11,14H,6H2,1-2H3/t11-/m1/s1

> <INCHI_KEY>
GUAZTRVCFXORRI-LLVKDONJSA-N

> <FORMULA>
C12H13NO2

> <MOLECULAR_WEIGHT>
203.241

> <EXACT_MASS>
203.094628663

$$$$

Download
3D-SDF for NP0353853 (pantanitrimerotin)
Download
PDB for NP0353853 (pantanitrimerotin)
HEADER    PROTEIN                                 18-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-23         0                                  
HETATM    1  C   UNK     0      -1.860  -1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.126  -0.057   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       8.925  -3.613   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.320  -2.843   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.320   0.237   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14   15                                             
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12    3                                                       
CONECT   14    2                                                            
CONECT   15    2                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

Download
3D PDB for NP0353853 (pantanitrimerotin)
Download
SMILES for NP0353853 (pantanitrimerotin)
CC(C)(O)[C@H]1CC2=CC(=CC=C2O1)C#N
Download
INCHI for NP0353853 (pantanitrimerotin)
InChI=1S/C12H13NO2/c1-12(2,14)11-6-9-5-8(7-13)3-4-10(9)15-11/h3-5,11,14H,6H2,1-2H3/t11-/m1/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC12H13NO2
Average Mass203.2410 Da
Monoisotopic Mass203.09463 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC(C)(O)[C@H]1CC2=CC(=CC=C2O1)C#N
InChI Identifier
InChI=1S/C12H13NO2/c1-12(2,14)11-6-9-5-8(7-13)3-4-10(9)15-11/h3-5,11,14H,6H2,1-2H3/t11-/m1/s1
InChI KeyGUAZTRVCFXORRI-LLVKDONJSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C3D6O, experimental)[email protected]烟台新药创制山东省实验室Bao Chen2026-03-20View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C3D6O, experimental)[email protected]烟台新药创制山东省实验室Bao Chen2026-03-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, C3D6O, experimental)[email protected]烟台新药创制山东省实验室Bao Chen2026-03-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C3D6O, experimental)[email protected]烟台新药创制山东省实验室Bao Chen2026-03-20View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C3D6O, experimental)[email protected]烟台新药创制山东省实验室Bao Chen2026-03-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aspergillus terreus
      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