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Showing NP-Card for Kitaniitetronin C (NP0331547)

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Record Information
Version1.0
Created at2023-03-17 17:43:37 UTC
Updated at2024-04-19 09:45:20 UTC
NP-MRD IDNP0331547
Secondary Accession NumbersNone
Natural Product Identification
Common NameKitaniitetronin C
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331547 (Kitaniitetronin C)


  Mrv1652303172318432D          

 13 13  0  0  1  0            999 V2000
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    1.3942    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 O   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  1  1  0  0  0
  3  5  1  0  0  0  0
  2  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
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
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3D MOL for NP0331547 (Kitaniitetronin C)

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3D SDF for NP0331547 (Kitaniitetronin C)

  Mrv1652303172318432D          

 13 13  0  0  1  0            999 V2000
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    1.3942    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 O   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  1  1  0  0  0
  3  5  1  0  0  0  0
  2  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
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331547

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCC1=C(O)[C@@H](C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O3/c1-6(2)4-5-8-9(11)7(3)13-10(8)12/h6-7,11H,4-5H2,1-3H3/t7-/m1/s1

> <INCHI_KEY>
FTWYENKWIITSHH-SSDOTTSWSA-N

> <FORMULA>
C10H16O3

> <MOLECULAR_WEIGHT>
184.235

> <EXACT_MASS>
184.109944375

$$$$

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3D-SDF for NP0331547 (Kitaniitetronin C)
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PDB for NP0331547 (Kitaniitetronin C)
HEADER    PROTEIN                                 17-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAR-23         0                                  
HETATM    1  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.795   0.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.260   1.096   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.404   0.066   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.580   2.602   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3   12                                                       
CONECT    6    2    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6    5   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0331547 (Kitaniitetronin C)
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SMILES for NP0331547 (Kitaniitetronin C)
CC(C)CCC1=C(O)[C@@H](C)OC1=O
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INCHI for NP0331547 (Kitaniitetronin C)
InChI=1S/C10H16O3/c1-6(2)4-5-8-9(11)7(3)13-10(8)12/h6-7,11H,4-5H2,1-3H3/t7-/m1/s1
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SynonymsNot Available
Chemical FormulaC10H16O3
Average Mass184.2350 Da
Monoisotopic Mass184.10994 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC(C)CCC1=C(O)[C@@H](C)OC1=O
InChI Identifier
InChI=1S/C10H16O3/c1-6(2)4-5-8-9(11)7(3)13-10(8)12/h6-7,11H,4-5H2,1-3H3/t7-/m1/s1
InChI KeyFTWYENKWIITSHH-SSDOTTSWSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)littlesweet@sjtu.edu.cnNot AvailableNot Available2023-03-17View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental)littlesweet@sjtu.edu.cnNot AvailableNot Available2023-03-17View Spectrum
1D NMR13C NMR Spectrum (1D, 150.92 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600.13 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View 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 ReferencesNot Available