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Showing NP-Card for 6-Hydroxysterpuric acid (NP0331376)

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Record Information
Version1.0
Created at2022-12-23 08:09:43 UTC
Updated at2024-04-19 09:39:07 UTC
NP-MRD IDNP0331376
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-Hydroxysterpuric acid
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0331376 (6-Hydroxysterpuric acid)


  Mrv1652312232209092D          

 20 22  0  0  1  0            999 V2000
    2.9684    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4675   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5655   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940    1.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3501    0.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0404   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0404    1.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8456    1.4084    0.0000 O   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
  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
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  6  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
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3D MOL for NP0331376 (6-Hydroxysterpuric acid)

Download
3D SDF for NP0331376 (6-Hydroxysterpuric acid)

  Mrv1652312232209092D          

 20 22  0  0  1  0            999 V2000
    2.9684    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4675   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5655   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940    1.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3501    0.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0404   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0404    1.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8456    1.4084    0.0000 O   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
  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
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  6  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331376

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@](C)(CC1=C(C)[C@@]1(O)[C@@H](O)C[C@@]1(C)C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-8-10-6-13(2,12(17)18)4-9(10)5-14(3)7-11(16)15(8,14)19/h9,11,16,19H,4-7H2,1-3H3,(H,17,18)/t9-,11-,13-,14+,15+/m0/s1

> <INCHI_KEY>
RYVJYHLWZPKTSD-RDEFGAFOSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.337

> <EXACT_MASS>
266.151809188

$$$$

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3D-SDF for NP0331376 (6-Hydroxysterpuric acid)
Download
PDB for NP0331376 (6-Hydroxysterpuric acid)
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  C   UNK     0       5.541   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.541   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.875   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.339  -0.476   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.245   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.389  -0.260   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.389   1.800   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.069   3.307   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.854   1.325   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.339   2.016   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       5.541   0.770   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       5.541  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.809  -1.488   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.207   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.809   3.028   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.578   2.629   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   12   13                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8   11                                             
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6    3                                                       
CONECT   12    4                                                            
CONECT   13    4   14                                                       
CONECT   14   13   15   16   20                                             
CONECT   15   14                                                            
CONECT   16   14    2   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   14                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

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3D PDB for NP0331376 (6-Hydroxysterpuric acid)
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SMILES for NP0331376 (6-Hydroxysterpuric acid)
[H][C@@]12C[C@@](C)(CC1=C(C)[C@@]1(O)[C@@H](O)C[C@@]1(C)C2)C(O)=O
Download
INCHI for NP0331376 (6-Hydroxysterpuric acid)
InChI=1S/C15H22O4/c1-8-10-6-13(2,12(17)18)4-9(10)5-14(3)7-11(16)15(8,14)19/h9,11,16,19H,4-7H2,1-3H3,(H,17,18)/t9-,11-,13-,14+,15+/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H22O4
Average Mass266.3370 Da
Monoisotopic Mass266.15181 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@@]12C[C@@](C)(CC1=C(C)[C@@]1(O)[C@@H](O)C[C@@]1(C)C2)C(O)=O
InChI Identifier
InChI=1S/C15H22O4/c1-8-10-6-13(2,12(17)18)4-9(10)5-14(3)7-11(16)15(8,14)19/h9,11,16,19H,4-7H2,1-3H3,(H,17,18)/t9-,11-,13-,14+,15+/m0/s1
InChI KeyRYVJYHLWZPKTSD-RDEFGAFOSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 126 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
1D NMR13C NMR Spectrum (1D, 125.78 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500.18 MHz, CD3OD, 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