NP-MRD: Showing NP-Card for [(2e)-3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid (NP0282233)

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Record Information

Version

2.0

Created at

2022-09-09 08:59:17 UTC

Updated at

2022-09-09 08:59:17 UTC

NP-MRD ID

NP0282233

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2e)-3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid

Description

Atromentinic acid, also known as atromentinate, belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. [(2e)-3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid is found in Omphalotus illudens and Suillus bovinus. Based on a literature review very few articles have been published on Atromentinic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092210592D          

 25 27  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 O   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
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679   -2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -2.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938   -2.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
M  END

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
    1.1687    2.5743   -0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    1.3773   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    0.9882   -0.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844   -0.4041    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105   -1.0548    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -2.4707    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   -3.1938    0.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219   -3.1491    0.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010   -0.3546   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989    0.8309    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818    1.5450    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3811    1.0728   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5407    1.8196   -0.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1857   -0.1150   -1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942   -0.8314   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -0.8283    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981   -2.1162    0.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    0.1993    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337    0.3169    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315   -0.5698   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3166   -0.4260   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372    0.6331    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    0.7747    0.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562    1.5423    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    1.3858    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0419   -4.0945   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514    1.2424    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5393    2.4746    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6002    2.5266   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9677   -0.4768   -1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8584   -1.7625   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094   -2.6710   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607   -1.4265   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823   -1.1437   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7277    1.3122    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665    2.3754    1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789    2.0972    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0
  6  7  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 18  1  0
 18 16  2  0
 16 17  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 16  4  1  0
 25 19  1  0
 15  9  1  0
  8 26  1  0
 17 32  1  0
 20 33  1  0
 21 34  1  0
 23 35  1  0
 24 36  1  0
 25 37  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
M  END


  Mrv1652309092210592D          

 25 27  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 O   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
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679   -2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -2.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938   -2.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282233

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C(=C1\OC(=O)C(=C1O)C1=CC=C(O)C=C1)\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12O7/c19-11-5-1-9(2-6-11)13-15(21)16(25-18(13)24)14(17(22)23)10-3-7-12(20)8-4-10/h1-8,19-21H,(H,22,23)/b16-14+

> <INCHI_KEY>
QFIPVAAXLHOLFN-JQIJEIRASA-N

> <FORMULA>
C18H12O7

> <MOLECULAR_WEIGHT>
340.287

> <EXACT_MASS>
340.058302726

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
33.18221803745048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-3-hydroxy-4-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid

> <JCHEM_LOGP>
2.2411578349999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.524815068836693

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6189751087430855

> <JCHEM_PKA_STRONGEST_BASIC>
-6.012446575920074

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
88.08400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2E)-3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic 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  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.580  -3.215   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.288  -8.578   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.851  -7.494   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.167  -4.358   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.698  -4.197   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.604  -5.443   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.135  -5.282   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.977  -6.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.342  -5.926   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.521  -3.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.986  -3.294   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.306  -1.788   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.771  -1.312   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.162  -0.757   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.697  -1.233   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9                                                       
CONECT   16    4   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    2   19                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Value	Source
Atromentinate	Generator

Chemical Formula

C₁₈H₁₂O₇

Average Mass

340.2870 Da

Monoisotopic Mass

340.05830 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC(=O)C(=C1\OC(=O)C(=C1O)C1=CC=C(O)C=C1)\C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C18H12O7/c19-11-5-1-9(2-6-11)13-15(21)16(25-18(13)24)14(17(22)23)10-3-7-12(20)8-4-10/h1-8,19-21H,(H,22,23)/b16-14+

InChI Key

QFIPVAAXLHOLFN-JQIJEIRASA-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
Omphalotus illudens	LOTUS Database	35616633
Suillus bovinus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
2-furanone
Dicarboxylic acid or derivatives
Dihydrofuran
Enol ester
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Enol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

10293801

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54716518

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2e)-3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid (NP0282233)

MOL for NP0282233 ([(2e)-3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

3D MOL for NP0282233 ([(2e)-3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

3D SDF for NP0282233 ([(2e)-3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

3D-SDF for NP0282233 ([(2e)-3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

PDB for NP0282233 ([(2e)-3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

3D PDB for NP0282233 ([(2e)-3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

SMILES for NP0282233 ([(2e)-3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

INCHI for NP0282233 ([(2e)-3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

Structure for NP0282233 ([(2e)-3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

3D Structure for NP0282233 ([(2e)-3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)