Hmdb loader

Showing metabocard for 4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one (HMDB0032659)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:02 UTC
Update Date2022-03-07 02:53:25 UTC
HMDB IDHMDB0032659
Secondary Accession Numbers
  • HMDB32659
Metabolite Identification
Common Name4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one
Description4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. Based on a literature review very few articles have been published on 4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one.
Structure
Data?1563862288
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032659 (4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one)


  Mrv0541 05061306372D          

 17 19  0  0  0  0            999 V2000
    5.0883    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -1.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547    1.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    1.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  4  2  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  1  1  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032659 (4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one)

HMDB0032659
     RDKit          3D
4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one
 25 27  0  0  0  0  0  0  0  0999 V2000
    4.6386    0.8022    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726   -0.4739    0.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829   -0.6582    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    0.3730    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288   -0.1978    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275   -1.5570    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995   -2.3859    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812   -1.8838    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592   -0.5273   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447    0.0025   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295   -0.8492   -0.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445    1.3722   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059    2.1296   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994    3.3706   -0.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316    1.5806   -0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    0.3044   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061   -1.7545    0.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384    1.3956    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7372    0.7083    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654    1.3532   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824    1.4487   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -3.4532    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631   -2.5069    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1628   -0.4183   -0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489    1.8251   -0.1828 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  6 17  1  0
 17  3  1  0
 16  5  1  0
 16  9  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  7 22  1  0
  8 23  1  0
 11 24  1  0
 12 25  1  0
M  END
Download

3D SDF for HMDB0032659 (4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one)


  Mrv0541 05061306372D          

 17 19  0  0  0  0            999 V2000
    5.0883    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -1.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547    1.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    1.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  4  2  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  1  1  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032659

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(O1)C=CC1=C2OC(=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H8O5/c1-15-11-4-7-9(16-11)3-2-6-8(13)5-10(14)17-12(6)7/h2-5,13H,1H3

> <INCHI_KEY>
CJAULYJMFDTPBE-UHFFFAOYSA-N

> <FORMULA>
C12H8O5

> <MOLECULAR_WEIGHT>
232.1889

> <EXACT_MASS>
232.037173366

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.205349650373414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-8-methoxy-2H-furo[2,3-h]chromen-2-one

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.1205558599999996

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.689765272389049

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8294555980682667

> <JCHEM_POLAR_SURFACE_AREA>
68.9

> <JCHEM_REFRACTIVITY>
57.99850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-8-methoxyfuro[2,3-h]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032659 (4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one)

HMDB0032659
     RDKit          3D
4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one
 25 27  0  0  0  0  0  0  0  0999 V2000
    4.6386    0.8022    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726   -0.4739    0.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829   -0.6582    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    0.3730    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288   -0.1978    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275   -1.5570    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995   -2.3859    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812   -1.8838    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592   -0.5273   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447    0.0025   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295   -0.8492   -0.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445    1.3722   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059    2.1296   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994    3.3706   -0.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316    1.5806   -0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    0.3044   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061   -1.7545    0.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384    1.3956    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7372    0.7083    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654    1.3532   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824    1.4487   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -3.4532    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631   -2.5069    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1628   -0.4183   -0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489    1.8251   -0.1828 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  6 17  1  0
 17  3  1  0
 16  5  1  0
 16  9  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  7 22  1  0
  8 23  1  0
 11 24  1  0
 12 25  1  0
M  END
Download

PDB for HMDB0032659 (4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.498   1.543   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.956  -1.848   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.495  -1.800   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.406   2.042   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.206   0.722   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.145  -0.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.412   0.866   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.606  -0.587   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.223  -0.443   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.522   2.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.832   1.460   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.873   0.818   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.122  -1.944   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.289   3.388   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.141   2.271   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.719  -0.076   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.062   2.127   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2    3    6                                                       
CONECT    3    2    9                                                       
CONECT    4    7   11                                                       
CONECT    5    8   10                                                       
CONECT    6    2    8   12                                                  
CONECT    7    4    9   12                                                  
CONECT    8    5    6   13                                                  
CONECT    9    3    7   16                                                  
CONECT   10    5   14   17                                                  
CONECT   11    4   15   16                                                  
CONECT   12    6    7   17                                                  
CONECT   13    8                                                            
CONECT   14   10                                                            
CONECT   15    1   11                                                       
CONECT   16    9   11                                                       
CONECT   17   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END
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3D PDB for HMDB0032659 (4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one)

COMPND    HMDB0032659
HETATM    1  C1  UNL     1       4.639   0.802   0.069  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.073  -0.474   0.113  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.683  -0.658   0.089  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.782   0.373   0.022  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.529  -0.198   0.018  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.728  -1.557   0.084  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.399  -2.386   0.095  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.681  -1.884   0.043  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.859  -0.527  -0.022  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.145   0.003  -0.076  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.229  -0.849  -0.063  1.00  0.00           O  
HETATM   12  C10 UNL     1      -3.244   1.372  -0.139  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.106   2.130  -0.147  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.199   3.371  -0.204  1.00  0.00           O  
HETATM   15  O4  UNL     1      -0.932   1.581  -0.095  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.761   0.304  -0.034  1.00  0.00           C  
HETATM   17  O5  UNL     1       2.006  -1.754   0.122  1.00  0.00           O  
HETATM   18  H1  UNL     1       4.238   1.396   0.931  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.737   0.708   0.172  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.365   1.353  -0.864  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.982   1.449  -0.022  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.231  -3.453   0.146  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.563  -2.507   0.050  1.00  0.00           H  
HETATM   24  H7  UNL     1      -5.163  -0.418  -0.104  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.249   1.825  -0.183  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4    4   17
CONECT    4    5   21
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8    8   22
CONECT    8    9   23
CONECT    9   10   16   16
CONECT   10   11   12   12
CONECT   11   24
CONECT   12   13   25
CONECT   13   14   14   15
CONECT   15   16
END
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SMILES for HMDB0032659 (4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one)

COC1=CC2=C(O1)C=CC1=C2OC(=O)C=C1O
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INCHI for HMDB0032659 (4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one)

InChI=1S/C12H8O5/c1-15-11-4-7-9(16-11)3-2-6-8(13)5-10(14)17-12(6)7/h2-5,13H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Hydroxy-8-methoxy-2H-furo[2,3-H]-1-benzopyran-2-one, 9ciHMDB
Chemical FormulaC12H8O5
Average Molecular Weight232.1889
Monoisotopic Molecular Weight232.037173366
IUPAC Name4-hydroxy-8-methoxy-2H-furo[2,3-h]chromen-2-one
Traditional Name4-hydroxy-8-methoxyfuro[2,3-h]chromen-2-one
CAS Registry Number196503-96-5
SMILES
COC1=CC2=C(O1)C=CC1=C2OC(=O)C=C1O
InChI Identifier
InChI=1S/C12H8O5/c1-15-11-4-7-9(16-11)3-2-6-8(13)5-10(14)17-12(6)7/h2-5,13H,1H3
InChI KeyCJAULYJMFDTPBE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct ParentAngular furanocoumarins
Alternative Parents
Substituents
  • Angular furanocoumarin
  • Benzopyran
  • 1-benzopyran
  • Benzofuran
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Furan
  • Vinylogous acid
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point212 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2516 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.55 g/LALOGPS
logP1.27ALOGPS
logP1.12ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)5.69ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area68.9 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity58 m³·mol⁻¹ChemAxon
Polarizability22.21 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+151.14831661259
DarkChem[M-H]-151.97431661259
DeepCCS[M+H]+150.84930932474
DeepCCS[M-H]-148.49130932474
DeepCCS[M-2H]-181.59930932474
DeepCCS[M+Na]+156.94230932474
AllCCS[M+H]+149.132859911
AllCCS[M+H-H2O]+144.932859911
AllCCS[M+NH4]+153.032859911
AllCCS[M+Na]+154.132859911
AllCCS[M-H]-150.332859911
AllCCS[M+Na-2H]-149.732859911
AllCCS[M+HCOO]-149.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-oneCOC1=CC2=C(O1)C=CC1=C2OC(=O)C=C1O3531.9Standard polar33892256
4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-oneCOC1=CC2=C(O1)C=CC1=C2OC(=O)C=C1O2238.2Standard non polar33892256
4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-oneCOC1=CC2=C(O1)C=CC1=C2OC(=O)C=C1O2292.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one,1TMS,isomer #1COC1=CC2=C(C=CC3=C2OC(=O)C=C3O[Si](C)(C)C)O12459.3Semi standard non polar33892256
4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one,1TBDMS,isomer #1COC1=CC2=C(C=CC3=C2OC(=O)C=C3O[Si](C)(C)C(C)(C)C)O12699.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-1930000000-3cd4774de50cad0adbdb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one GC-MS (1 TMS) - 70eV, Positivesplash10-03k9-2290000000-679bc9de0f6fb398ffa12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one 10V, Positive-QTOFsplash10-001i-0090000000-de5812049edd1d56597d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one 20V, Positive-QTOFsplash10-001i-0090000000-ffecf12b474de42b35142016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one 40V, Positive-QTOFsplash10-0w2c-1970000000-5be0761d0b4dadd8af372016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one 10V, Negative-QTOFsplash10-001i-0090000000-e8572a27d734abc55af42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one 20V, Negative-QTOFsplash10-001i-0090000000-e6e2aeea810ddc007eb12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one 40V, Negative-QTOFsplash10-052f-6920000000-88105e7d252ff162fced2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one 10V, Positive-QTOFsplash10-001i-0090000000-f8867cbe344d3e6bacad2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one 20V, Positive-QTOFsplash10-001i-0190000000-868c568b16c521f4330e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one 40V, Positive-QTOFsplash10-01p9-1910000000-b3d4140718cc63ca3d342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one 10V, Negative-QTOFsplash10-001i-0090000000-96836d338cf3e12780782021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one 20V, Negative-QTOFsplash10-0f89-0090000000-7d6819cd69d91725a5be2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one 40V, Negative-QTOFsplash10-0uec-7980000000-ca7c53b7b8ab8b500ba82021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010610
KNApSAcK IDNot Available
Chemspider ID30776943
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85748760
PDB IDNot Available
ChEBI ID174185
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1830671
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details
1. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one → 3,4,5-trihydroxy-6-({8-methoxy-2-oxo-2H-furo[2,3-h]chromen-4-yl}oxy)oxane-2-carboxylic aciddetails