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Showing NP-Card for karstmycin B (NP0351808)

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Record Information
Version2.0
Created at2025-11-08 05:47:55 UTC
Updated at2025-11-09 01:00:44 UTC
NP-MRD IDNP0351808
Natural Product DOIhttps://doi.org/10.57994/4878
Secondary Accession NumbersNone
Natural Product Identification
Common Namekarstmycin B
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0351808 (karstmycin B)


  Mrv2104 05142323002D          

 21 21  0  0  1  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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    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
    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  2  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  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
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  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
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
  8 19  2  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
  4 21  1  0  0  0  0
M  END
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3D MOL for NP0351808 (karstmycin B)

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3D SDF for NP0351808 (karstmycin B)

  Mrv2104 05142323002D          

 21 21  0  0  1  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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    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
    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  2  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  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
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  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
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
  8 19  2  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
  4 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351808

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)C1=CC=C(C=C1)C(=O)[C@](C)(O)\C=C(/C)\C=C\C#N

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O2/c1-13(6-5-11-18)12-17(2,21)16(20)14-7-9-15(10-8-14)19(3)4/h5-10,12,21H,1-4H3/b6-5+,13-12+/t17-/m1/s1

> <INCHI_KEY>
YBXRBTKKHKXYIJ-UFSYLTJRSA-N

> <FORMULA>
C17H20N2O2

> <MOLECULAR_WEIGHT>
284.359

> <EXACT_MASS>
284.152477892

$$$$

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3D-SDF for NP0351808 (karstmycin B)
Download
PDB for NP0351808 (karstmycin B)
HEADER    PROTEIN                                 14-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-23         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.897  -4.414   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.437  -1.746   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       8.002  -9.240   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19    8                                                            
CONECT   20    7   21                                                       
CONECT   21   20    4                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

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3D PDB for NP0351808 (karstmycin B)
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SMILES for NP0351808 (karstmycin B)
CN(C)C1=CC=C(C=C1)C(=O)[C@](C)(O)\C=C(/C)\C=C\C#N
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INCHI for NP0351808 (karstmycin B)
InChI=1S/C17H20N2O2/c1-13(6-5-11-18)12-17(2,21)16(20)14-7-9-15(10-8-14)19(3)4/h5-10,12,21H,1-4H3/b6-5+,13-12+/t17-/m1/s1
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SynonymsNot Available
Chemical FormulaC17H20N2O2
Average Mass284.3590 Da
Monoisotopic Mass284.15248 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CN(C)C1=CC=C(C=C1)C(=O)[C@](C)(O)\C=C(/C)\C=C\C#N
InChI Identifier
InChI=1S/C17H20N2O2/c1-13(6-5-11-18)12-17(2,21)16(20)14-7-9-15(10-8-14)19(3)4/h5-10,12,21H,1-4H3/b6-5+,13-12+/t17-/m1/s1
InChI KeyYBXRBTKKHKXYIJ-UFSYLTJRSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)377514736@qq.comInstitute of Tropical Bioscience and Biotechnology, CATASYang Li2025-11-08View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)377514736@qq.comInstitute of Tropical Bioscience and Biotechnology, CATASYang Li2025-11-08View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)377514736@qq.comInstitute of Tropical Bioscience and Biotechnology, CATASYang Li2025-11-08View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)377514736@qq.comInstitute of Tropical Bioscience and Biotechnology, CATASYang Li2025-11-08View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)377514736@qq.comInstitute of Tropical Bioscience and Biotechnology, CATASYang Li2025-11-08View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)377514736@qq.comInstitute of Tropical Bioscience and Biotechnology, CATASYang Li2025-11-08View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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