NP-MRD: Showing NP-Card for [(2s)-3-[(1e)-2-{3,5-dihydroxy-4-[(1e)-3-methylbut-1-en-1-yl]phenyl}ethenyl]-5-oxo-2h-furan-2-yl]acetic acid (NP0190802)

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Record Information

Version

2.0

Created at

2022-09-04 07:32:36 UTC

Updated at

2022-09-04 07:32:36 UTC

NP-MRD ID

NP0190802

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2s)-3-[(1e)-2-{3,5-dihydroxy-4-[(1e)-3-methylbut-1-en-1-yl]phenyl}ethenyl]-5-oxo-2h-furan-2-yl]acetic acid

Description

2-[(2S)-3-[(E)-2-{3,5-dihydroxy-4-[(1E)-3-methylbut-1-en-1-yl]phenyl}ethenyl]-5-oxo-2,5-dihydrofuran-2-yl]acetic acid belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. Based on a literature review very few articles have been published on 2-[(2S)-3-[(E)-2-{3,5-dihydroxy-4-[(1E)-3-methylbut-1-en-1-yl]phenyl}ethenyl]-5-oxo-2,5-dihydrofuran-2-yl]acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042209322D          

 25 26  0  0  1  0            999 V2000
    0.7145   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    4.2187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0231    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    5.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    5.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.4161    0.0000 O   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
  2  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
  7  8  1  0  0  0  0
  7  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
   -6.6415    0.0956   -1.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9266   -0.7572   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1949   -0.2275    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481   -0.8163   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -0.4337   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352   -0.4032   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -1.1218   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -2.1019   -1.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578   -0.8694   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    0.0738   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091    0.2737   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    1.1448    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657    1.3476    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    2.2543    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383    2.1967    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591    2.9357    1.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4720    1.2174   -0.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380    0.5879   -0.5914 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3305   -0.8846   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114   -1.0749    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -0.1028    1.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505   -2.3534    1.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    0.7774    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    0.5703    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031    1.3198    1.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4927    1.1792   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3573   -0.1352   -2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7284   -0.0977   -1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3062   -1.7830   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2930   -0.1988    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7680   -0.9120    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8391    0.7966    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428   -1.1285   -1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101   -0.0826    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930   -2.4856   -1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441   -1.4548   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322   -0.3320   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277    1.7563    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771    2.9184    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    0.6963   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366   -1.2545   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806   -1.4959   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274   -3.1744    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    1.5259    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    2.0141    2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 22  1  0
 20 21  2  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 24  6  1  0
 18 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 18 40  1  6
 19 41  1  0
 19 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
M  END


  Mrv1652309042209322D          

 25 26  0  0  1  0            999 V2000
    0.7145   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    4.2187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0231    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    5.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    5.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.4161    0.0000 O   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
  2  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
  7  8  1  0  0  0  0
  7  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190802

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)\C=C\C1=C(O)C=C(\C=C\C2=CC(=O)O[C@H]2CC(O)=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O6/c1-11(2)3-6-14-15(20)7-12(8-16(14)21)4-5-13-9-19(24)25-17(13)10-18(22)23/h3-9,11,17,20-21H,10H2,1-2H3,(H,22,23)/b5-4+,6-3+/t17-/m0/s1

> <INCHI_KEY>
CFGAXJGTRRBMTC-OYVZAROOSA-N

> <FORMULA>
C19H20O6

> <MOLECULAR_WEIGHT>
344.363

> <EXACT_MASS>
344.125988364

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.74628763614798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S)-3-[(E)-2-{3,5-dihydroxy-4-[(1E)-3-methylbut-1-en-1-yl]phenyl}ethenyl]-5-oxo-2,5-dihydrofuran-2-yl]acetic acid

> <JCHEM_LOGP>
3.5462538016666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.87845438841774

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.509384911803477

> <JCHEM_PKA_STRONGEST_BASIC>
-5.745705348584893

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
94.86839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-3-[(E)-2-{3,5-dihydroxy-4-[(1E)-3-methylbut-1-en-1-yl]phenyl}ethenyl]-5-oxo-2H-furan-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334  20.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  19.560   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  20.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  18.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  17.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  15.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  14.940   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.668  15.710   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.335  13.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  12.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  11.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  10.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   8.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.913   7.875   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.437   6.410   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.343   5.164   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.897   6.410   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.421   7.875   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.043   8.351   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.363   9.857   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.828  10.333   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.781  10.888   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667  13.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  14.940   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334  15.710   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   10   24                                                       
CONECT   24   23    6   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Value	Source
2-[(2S)-3-[(e)-2-{3,5-dihydroxy-4-[(1E)-3-methylbut-1-en-1-yl]phenyl}ethenyl]-5-oxo-2,5-dihydrofuran-2-yl]acetate	Generator

Chemical Formula

C₁₉H₂₀O₆

Average Mass

344.3630 Da

Monoisotopic Mass

344.12599 Da

IUPAC Name

2-[(2S)-3-[(E)-2-{3,5-dihydroxy-4-[(1E)-3-methylbut-1-en-1-yl]phenyl}ethenyl]-5-oxo-2,5-dihydrofuran-2-yl]acetic acid

Traditional Name

[(2S)-3-[(E)-2-{3,5-dihydroxy-4-[(1E)-3-methylbut-1-en-1-yl]phenyl}ethenyl]-5-oxo-2H-furan-2-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)\C=C\C1=C(O)C=C(\C=C\C2=CC(=O)O[C@H]2CC(O)=O)C=C1O

InChI Identifier

InChI=1S/C19H20O6/c1-11(2)3-6-14-15(20)7-12(8-16(14)21)4-5-13-9-19(24)25-17(13)10-18(22)23/h3-9,11,17,20-21H,10H2,1-2H3,(H,22,23)/b5-4+,6-3+/t17-/m0/s1

InChI Key

CFGAXJGTRRBMTC-OYVZAROOSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
2-furanone
Dicarboxylic acid or derivatives
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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
logP	3.55	ChemAxon
pKa (Strongest Acidic)	3.51	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	94.87 m³·mol⁻¹	ChemAxon
Polarizability	36.75 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

163190110

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2s)-3-[(1e)-2-{3,5-dihydroxy-4-[(1e)-3-methylbut-1-en-1-yl]phenyl}ethenyl]-5-oxo-2h-furan-2-yl]acetic acid (NP0190802)

MOL for NP0190802 ([(2s)-3-[(1e)-2-{3,5-dihydroxy-4-[(1e)-3-methylbut-1-en-1-yl]phenyl}ethenyl]-5-oxo-2h-furan-2-yl]acetic acid)

3D MOL for NP0190802 ([(2s)-3-[(1e)-2-{3,5-dihydroxy-4-[(1e)-3-methylbut-1-en-1-yl]phenyl}ethenyl]-5-oxo-2h-furan-2-yl]acetic acid)

3D SDF for NP0190802 ([(2s)-3-[(1e)-2-{3,5-dihydroxy-4-[(1e)-3-methylbut-1-en-1-yl]phenyl}ethenyl]-5-oxo-2h-furan-2-yl]acetic acid)

3D-SDF for NP0190802 ([(2s)-3-[(1e)-2-{3,5-dihydroxy-4-[(1e)-3-methylbut-1-en-1-yl]phenyl}ethenyl]-5-oxo-2h-furan-2-yl]acetic acid)

PDB for NP0190802 ([(2s)-3-[(1e)-2-{3,5-dihydroxy-4-[(1e)-3-methylbut-1-en-1-yl]phenyl}ethenyl]-5-oxo-2h-furan-2-yl]acetic acid)

3D PDB for NP0190802 ([(2s)-3-[(1e)-2-{3,5-dihydroxy-4-[(1e)-3-methylbut-1-en-1-yl]phenyl}ethenyl]-5-oxo-2h-furan-2-yl]acetic acid)

SMILES for NP0190802 ([(2s)-3-[(1e)-2-{3,5-dihydroxy-4-[(1e)-3-methylbut-1-en-1-yl]phenyl}ethenyl]-5-oxo-2h-furan-2-yl]acetic acid)

INCHI for NP0190802 ([(2s)-3-[(1e)-2-{3,5-dihydroxy-4-[(1e)-3-methylbut-1-en-1-yl]phenyl}ethenyl]-5-oxo-2h-furan-2-yl]acetic acid)

Structure for NP0190802 ([(2s)-3-[(1e)-2-{3,5-dihydroxy-4-[(1e)-3-methylbut-1-en-1-yl]phenyl}ethenyl]-5-oxo-2h-furan-2-yl]acetic acid)

3D Structure for NP0190802 ([(2s)-3-[(1e)-2-{3,5-dihydroxy-4-[(1e)-3-methylbut-1-en-1-yl]phenyl}ethenyl]-5-oxo-2h-furan-2-yl]acetic acid)