NP-MRD: Showing NP-Card for 3-[(2R-hydroxy-2-carboxyethenyl)thio]-griseophenone C (NP0351800)

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Record Information

Version

2.0

Created at

2025-11-05 07:28:00 UTC

Updated at

2025-12-20 01:35:12 UTC

NP-MRD ID

NP0351800

Natural Product DOI

https://doi.org/10.57994/4870

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(2R-hydroxy-2-carboxyethenyl)thio]-griseophenone C

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05112319302D          

 29 30  0  0  1  0            999 V2000
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283   -5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   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   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  2  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
  2 29  1  0  0  0  0
M  END


  Mrv2104 05112319302D          

 29 30  0  0  1  0            999 V2000
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283   -5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   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   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  2  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
  2 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351800

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C(C(=O)C2=C(OC)C=C(O)C=C2C)C(O)=C1SC[C@H](O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O9S/c1-8-4-9(20)5-12(27-2)14(8)16(23)15-10(21)6-13(28-3)18(17(15)24)29-7-11(22)19(25)26/h4-6,11,20-22,24H,7H2,1-3H3,(H,25,26)/t11-/m0/s1

> <INCHI_KEY>
YUIWZQCQGJQJBL-NSHDSACASA-N

> <FORMULA>
C19H20O9S

> <MOLECULAR_WEIGHT>
424.42

> <EXACT_MASS>
424.082803398

$$$$

HEADER    PROTEIN                                 11-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-MAY-23         0                                  
HETATM    1  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.906 -10.304   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0       1.334  -6.930   0.000  0.00  0.00           S+0
HETATM   20  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    5   14                                                  
CONECT   14   13                                                            
CONECT   15    4                                                            
CONECT   16    3   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   18   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26    2                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₉S

Average Mass

424.4200 Da

Monoisotopic Mass

424.08280 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(C(=O)C2=C(OC)C=C(O)C=C2C)C(O)=C1SC[C@H](O)C(O)=O

InChI Identifier

InChI=1S/C19H20O9S/c1-8-4-9(20)5-12(27-2)14(8)16(23)15-10(21)6-13(28-3)18(17(15)24)29-7-11(22)19(25)26/h4-6,11,20-22,24H,7H2,1-3H3,(H,25,26)/t11-/m0/s1

InChI Key

YUIWZQCQGJQJBL-NSHDSACASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penicillium Penicillium janczewskii		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

Not Available

References

General References

Showing NP-Card for 3-[(2R-hydroxy-2-carboxyethenyl)thio]-griseophenone C (NP0351800)

MOL for NP0351800 (3-[(2R-hydroxy-2-carboxyethenyl)thio]-griseophenone C)

3D MOL for NP0351800 (3-[(2R-hydroxy-2-carboxyethenyl)thio]-griseophenone C)

3D SDF for NP0351800 (3-[(2R-hydroxy-2-carboxyethenyl)thio]-griseophenone C)

3D-SDF for NP0351800 (3-[(2R-hydroxy-2-carboxyethenyl)thio]-griseophenone C)

PDB for NP0351800 (3-[(2R-hydroxy-2-carboxyethenyl)thio]-griseophenone C)

3D PDB for NP0351800 (3-[(2R-hydroxy-2-carboxyethenyl)thio]-griseophenone C)

SMILES for NP0351800 (3-[(2R-hydroxy-2-carboxyethenyl)thio]-griseophenone C)

INCHI for NP0351800 (3-[(2R-hydroxy-2-carboxyethenyl)thio]-griseophenone C)

Structure for NP0351800 (3-[(2R-hydroxy-2-carboxyethenyl)thio]-griseophenone C)

3D Structure for NP0351800 (3-[(2R-hydroxy-2-carboxyethenyl)thio]-griseophenone C)