NP-MRD: Showing NP-Card for 2,4-dihydroxy-4-{5-hydroxy-7-methyl-4-oxo-2h,3h-thieno[2,3-b]chromen-2-yl}-5-methoxy-5-oxopentanoic acid (NP0279056)

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Record Information

Version

2.0

Created at

2022-09-09 04:18:20 UTC

Updated at

2022-09-09 04:18:20 UTC

NP-MRD ID

NP0279056

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,4-dihydroxy-4-{5-hydroxy-7-methyl-4-oxo-2h,3h-thieno[2,3-b]chromen-2-yl}-5-methoxy-5-oxopentanoic acid

Description

2,4-Dihydroxy-4-{5-hydroxy-7-methyl-4-oxo-2H,3H,4H-thieno[2,3-b]chromen-2-yl}-5-methoxy-5-oxopentanoic acid belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. 2,4-dihydroxy-4-{5-hydroxy-7-methyl-4-oxo-2h,3h-thieno[2,3-b]chromen-2-yl}-5-methoxy-5-oxopentanoic acid is found in Penicillium oxalicum. Based on a literature review very few articles have been published on 2,4-dihydroxy-4-{5-hydroxy-7-methyl-4-oxo-2H,3H,4H-thieno[2,3-b]chromen-2-yl}-5-methoxy-5-oxopentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092206182D          

 28 30  0  0  0  0            999 V2000
    6.3814   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0149    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    0.7145   -0.4125    0.0000 C   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
   -0.7145   -0.4125    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 S   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  2  0  0  0  0
 16 28  1  0  0  0  0
 13 28  1  0  0  0  0
M  END

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -3.8158    3.0363    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003    1.7343    1.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593    1.0801   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077    1.6630   -1.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101   -0.3063   -0.2278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2747   -0.8505    1.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489   -1.1671   -1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7661   -1.3101   -0.6814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4531   -2.1575   -1.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9786   -1.8771    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436   -1.2954    1.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5935   -3.1469    0.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430   -0.1138   -0.9380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3160    0.7881   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    0.3759   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -0.9122   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386   -1.3842   -0.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942   -0.6709   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644   -1.2341   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9879   -0.5020    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449   -1.1098    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900    0.8158    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    1.4445    0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808    2.7457    0.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    0.6677    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712    1.1910    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    2.3845    0.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -1.6911   -0.7498 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8268    3.1512    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446    3.3614    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    3.7272    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316   -0.2139    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002   -0.7450   -2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894   -2.1942   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3248   -0.3390   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2211   -2.5900   -1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9682   -3.9179    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585    0.1446   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    1.8010   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7522    0.9931    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -2.2767   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120   -1.7827    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1343   -0.3631    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3846   -1.7572   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580    1.4081    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    3.3953    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 12  1  0
 10 11  2  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 16 28  1  0
 28 13  1  0
 26 15  1  0
 25 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  1
  9 36  1  0
 12 37  1  0
 13 38  1  6
 14 39  1  0
 14 40  1  0
 19 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
M  END


  Mrv1652309092206182D          

 28 30  0  0  0  0            999 V2000
    6.3814   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0149    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    0.7145   -0.4125    0.0000 C   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
   -0.7145   -0.4125    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 S   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  2  0  0  0  0
 16 28  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0279056

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(O)(CC(O)C(O)=O)C1CC2=C(OC3=CC(C)=CC(O)=C3C2=O)S1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O9S/c1-7-3-9(19)13-11(4-7)27-16-8(14(13)21)5-12(28-16)18(25,17(24)26-2)6-10(20)15(22)23/h3-4,10,12,19-20,25H,5-6H2,1-2H3,(H,22,23)

> <INCHI_KEY>
ROHDJYQMXQAIJT-UHFFFAOYSA-N

> <FORMULA>
C18H18O9S

> <MOLECULAR_WEIGHT>
410.39

> <EXACT_MASS>
410.067153334

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.45377574290143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dihydroxy-4-{5-hydroxy-7-methyl-4-oxo-2H,3H,4H-thieno[2,3-b]chromen-2-yl}-5-methoxy-5-oxopentanoic acid

> <JCHEM_LOGP>
1.5436036693333337

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.507084508316256

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9751824902782293

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8490479058668408

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
106.68139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxy-4-{5-hydroxy-7-methyl-4-oxo-2H,3H-thieno[2,3-b]chromen-2-yl}-5-methoxy-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      11.912  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.578  -1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.245  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.911  -1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.245   0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.245   2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.785   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.555   2.104   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.785   3.437   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.095   2.104   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.865   3.437   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      13.865   0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.705   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.799   2.016   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0       6.799  -0.476   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   13                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    5   14   28                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   18   26                                                  
CONECT   26   25   15   27                                                  
CONECT   27   26                                                            
CONECT   28   16   13                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Value	Source
2,4-Dihydroxy-4-{5-hydroxy-7-methyl-4-oxo-2H,3H,4H-thieno[2,3-b]chromen-2-yl}-5-methoxy-5-oxopentanoate	Generator

Chemical Formula

C₁₈H₁₈O₉S

Average Mass

410.3900 Da

Monoisotopic Mass

410.06715 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C(O)(CC(O)C(O)=O)C1CC2=C(OC3=CC(C)=CC(O)=C3C2=O)S1

InChI Identifier

InChI=1S/C18H18O9S/c1-7-3-9(19)13-11(4-7)27-16-8(14(13)21)5-12(28-16)18(25,17(24)26-2)6-10(20)15(22)23/h3-4,10,12,19-20,25H,5-6H2,1-2H3,(H,22,23)

InChI Key

ROHDJYQMXQAIJT-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penicillium oxalicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
Aryl thioether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Pyranone
Alkylarylthioether
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Pyran
Benzenoid
Fatty acyl
Vinylogous thioester
Tertiary alcohol
Vinylogous acid
Heteroaromatic compound
Methyl ester
Secondary alcohol
Carboxylic acid ester
Thioether
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Carbonyl group
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162869505

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,4-dihydroxy-4-{5-hydroxy-7-methyl-4-oxo-2h,3h-thieno[2,3-b]chromen-2-yl}-5-methoxy-5-oxopentanoic acid (NP0279056)

MOL for NP0279056 (2,4-dihydroxy-4-{5-hydroxy-7-methyl-4-oxo-2h,3h-thieno[2,3-b]chromen-2-yl}-5-methoxy-5-oxopentanoic acid)

3D MOL for NP0279056 (2,4-dihydroxy-4-{5-hydroxy-7-methyl-4-oxo-2h,3h-thieno[2,3-b]chromen-2-yl}-5-methoxy-5-oxopentanoic acid)

3D SDF for NP0279056 (2,4-dihydroxy-4-{5-hydroxy-7-methyl-4-oxo-2h,3h-thieno[2,3-b]chromen-2-yl}-5-methoxy-5-oxopentanoic acid)

3D-SDF for NP0279056 (2,4-dihydroxy-4-{5-hydroxy-7-methyl-4-oxo-2h,3h-thieno[2,3-b]chromen-2-yl}-5-methoxy-5-oxopentanoic acid)

PDB for NP0279056 (2,4-dihydroxy-4-{5-hydroxy-7-methyl-4-oxo-2h,3h-thieno[2,3-b]chromen-2-yl}-5-methoxy-5-oxopentanoic acid)

3D PDB for NP0279056 (2,4-dihydroxy-4-{5-hydroxy-7-methyl-4-oxo-2h,3h-thieno[2,3-b]chromen-2-yl}-5-methoxy-5-oxopentanoic acid)

SMILES for NP0279056 (2,4-dihydroxy-4-{5-hydroxy-7-methyl-4-oxo-2h,3h-thieno[2,3-b]chromen-2-yl}-5-methoxy-5-oxopentanoic acid)

INCHI for NP0279056 (2,4-dihydroxy-4-{5-hydroxy-7-methyl-4-oxo-2h,3h-thieno[2,3-b]chromen-2-yl}-5-methoxy-5-oxopentanoic acid)

Structure for NP0279056 (2,4-dihydroxy-4-{5-hydroxy-7-methyl-4-oxo-2h,3h-thieno[2,3-b]chromen-2-yl}-5-methoxy-5-oxopentanoic acid)

3D Structure for NP0279056 (2,4-dihydroxy-4-{5-hydroxy-7-methyl-4-oxo-2h,3h-thieno[2,3-b]chromen-2-yl}-5-methoxy-5-oxopentanoic acid)