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Showing NP-Card for Calliistephu E (NP0331354)

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Record Information
Version1.0
Created at2022-12-23 00:33:23 UTC
Updated at2024-04-19 09:38:24 UTC
NP-MRD IDNP0331354
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalliistephu E
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331354 (Calliistephu E)


  Mrv1652312232201332D          

 21 22  0  0  0  0            999 V2000
   -1.9637    4.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637    5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    6.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    4.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    2.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913    3.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    4.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    2.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 11 18  1  0  0  0  0
 10 19  2  0  0  0  0
  8 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  2 21  1  0  0  0  0
M  END
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3D MOL for NP0331354 (Calliistephu E)

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3D SDF for NP0331354 (Calliistephu E)

  Mrv1652312232201332D          

 21 22  0  0  0  0            999 V2000
   -1.9637    4.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637    5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    6.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    4.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    2.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913    3.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    4.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    2.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 11 18  1  0  0  0  0
 10 19  2  0  0  0  0
  8 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  2 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331354

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(COC(=O)CO)C1=CC2=CC(O)=C(C=C2O1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O6/c1-8(7-20-15(19)6-16)13-4-10-3-12(18)11(9(2)17)5-14(10)21-13/h3-5,8,16,18H,6-7H2,1-2H3

> <INCHI_KEY>
KQLCRVUEDIIONK-UHFFFAOYSA-N

> <FORMULA>
C15H16O6

> <MOLECULAR_WEIGHT>
292.287

> <EXACT_MASS>
292.094688235

$$$$

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3D-SDF for NP0331354 (Calliistephu E)
Download
PDB for NP0331354 (Calliistephu E)
HEADER    PROTEIN                                 23-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-DEC-22         0                                  
HETATM    1  O   UNK     0      -3.666   7.933   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.126   7.933   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.356   9.266   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.126  10.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.666  10.600   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.356  11.934   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.184   9.266   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.954   7.933   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.461   7.613   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.622   6.081   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.955   5.311   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.289   6.081   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.623   5.311   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.956   6.081   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.290   5.311   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.624   6.081   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.956   7.621   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.955   3.771   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.215   5.455   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.184   6.599   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.356   6.599   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14                                                            
CONECT   18   11                                                            
CONECT   19   10   20                                                       
CONECT   20    8   19   21                                                  
CONECT   21   20    2                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

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3D PDB for NP0331354 (Calliistephu E)
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SMILES for NP0331354 (Calliistephu E)
CC(COC(=O)CO)C1=CC2=CC(O)=C(C=C2O1)C(C)=O
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INCHI for NP0331354 (Calliistephu E)
InChI=1S/C15H16O6/c1-8(7-20-15(19)6-16)13-4-10-3-12(18)11(9(2)17)5-14(10)21-13/h3-5,8,16,18H,6-7H2,1-2H3
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SynonymsNot Available
Chemical FormulaC15H16O6
Average Mass292.2870 Da
Monoisotopic Mass292.09469 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC(COC(=O)CO)C1=CC2=CC(O)=C(C=C2O1)C(C)=O
InChI Identifier
InChI=1S/C15H16O6/c1-8(7-20-15(19)6-16)13-4-10-3-12(18)11(9(2)17)5-14(10)21-13/h3-5,8,16,18H,6-7H2,1-2H3
InChI KeyKQLCRVUEDIIONK-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)1229716051@qq.comNot AvailableNot Available2022-12-23View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)1229716051@qq.comNot AvailableNot Available2022-12-23View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)1229716051@qq.comNot AvailableNot Available2022-12-23View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 151 MHz, C2D6OS, experimental)1229716051@qq.comNot AvailableNot Available2022-12-23View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 101 MHz, C2D6OS, experimental)1229716051@qq.comNot AvailableNot Available2022-12-23View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)1229716051@qq.comNot AvailableNot Available2022-12-23View Spectrum
1D NMR1H NMR Spectrum (1D, 400.13 MHz, C2D6OS, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100.62 MHz, C2D6OS, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 150.92 MHz, C2D6OS, 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