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Showing metabocard for Isoeugenitol (HMDB0029472)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:36 UTC
Update Date2023-02-21 17:18:47 UTC
HMDB IDHMDB0029472
Secondary Accession Numbers
  • HMDB29472
Metabolite Identification
Common NameIsoeugenitol
DescriptionIsoeugenitol belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Based on a literature review very few articles have been published on Isoeugenitol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029472 (Isoeugenitol)

  Mrv0541 05061304472D          

 15 16  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   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
    2.8579    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029472 (Isoeugenitol)

HMDB0029472
     RDKit          3D
Isoeugenitol
 25 26  0  0  0  0  0  0  0  0999 V2000
   -3.4740   -1.0189   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986   -0.2209   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263    1.1515   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    1.9006   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    3.1571   -0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389    1.2187   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538    1.8596   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633    3.2069   -0.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268    1.0701    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -0.2990    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -0.9839    0.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953   -0.9287    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -2.3882    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -0.1779    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389   -0.7778    0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776   -2.0552   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220   -1.0604    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2090   -0.5662   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767    1.6613   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    3.8946   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522    1.6397    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -1.9571    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -2.6417    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239   -2.7577   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -2.9264    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15  2  1  0
 14  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  8 20  1  0
  9 21  1  0
 11 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0029472 (Isoeugenitol)

  Mrv0541 05061304472D          

 15 16  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   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
    2.8579    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029472

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=O)C2=C(O)C=C(O)C(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O4/c1-5-3-8(13)10-9(14)4-7(12)6(2)11(10)15-5/h3-4,12,14H,1-2H3

> <INCHI_KEY>
XSSGQRFNGHRFBC-UHFFFAOYSA-N

> <FORMULA>
C11H10O4

> <MOLECULAR_WEIGHT>
206.1947

> <EXACT_MASS>
206.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.458223515066322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2,8-dimethyl-4H-chromen-4-one

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.427844015333333

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.784780623788562

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.037735904089446

> <JCHEM_PKA_STRONGEST_BASIC>
-5.117659440063606

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
56.11020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2,8-dimethylchromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029472 (Isoeugenitol)

HMDB0029472
     RDKit          3D
Isoeugenitol
 25 26  0  0  0  0  0  0  0  0999 V2000
   -3.4740   -1.0189   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986   -0.2209   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263    1.1515   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    1.9006   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    3.1571   -0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389    1.2187   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538    1.8596   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633    3.2069   -0.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268    1.0701    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -0.2990    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -0.9839    0.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953   -0.9287    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -2.3882    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -0.1779    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389   -0.7778    0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776   -2.0552   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220   -1.0604    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2090   -0.5662   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767    1.6613   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    3.8946   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522    1.6397    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -1.9571    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -2.6417    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239   -2.7577   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -2.9264    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15  2  1  0
 14  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  8 20  1  0
  9 21  1  0
 11 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0029472 (Isoeugenitol)

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    5    8                                                       
CONECT    4    7    9                                                       
CONECT    5    1    3   15                                                  
CONECT    6    2    7   11                                                  
CONECT    7    4    6   12                                                  
CONECT    8    3   10   13                                                  
CONECT    9    4   10   14                                                  
CONECT   10    8    9   11                                                  
CONECT   11    6   10   15                                                  
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14    9                                                            
CONECT   15    5   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0029472 (Isoeugenitol)

COMPND    HMDB0029472
HETATM    1  C1  UNL     1      -3.474  -1.019  -0.075  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.199  -0.221  -0.072  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.226   1.151  -0.148  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.062   1.901  -0.146  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.109   3.157  -0.217  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.139   1.219  -0.064  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.354   1.860  -0.054  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.463   3.207  -0.124  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.527   1.070   0.033  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.491  -0.299   0.107  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.674  -0.984   0.189  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.295  -0.929   0.097  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.162  -2.388   0.173  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.123  -0.178   0.012  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.039  -0.778   0.002  1.00  0.00           O  
HETATM   16  H1  UNL     1      -3.178  -2.055  -0.385  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.822  -1.060   0.973  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.209  -0.566  -0.743  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.177   1.661  -0.212  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.807   3.895  -0.186  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.452   1.640   0.036  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.815  -1.957   0.248  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.330  -2.642   0.880  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.824  -2.758  -0.831  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.039  -2.926   0.508  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   15
CONECT    3    4   19
CONECT    4    5    5    6
CONECT    6    7    7   14
CONECT    7    8    9
CONECT    8   20
CONECT    9   10   10   21
CONECT   10   11   12
CONECT   11   22
CONECT   12   13   14   14
CONECT   13   23   24   25
CONECT   14   15
END
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SMILES for HMDB0029472 (Isoeugenitol)

CC1=CC(=O)C2=C(O)C=C(O)C(C)=C2O1
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INCHI for HMDB0029472 (Isoeugenitol)

InChI=1S/C11H10O4/c1-5-3-8(13)10-9(14)4-7(12)6(2)11(10)15-5/h3-4,12,14H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5,7-Dihydroxy-2,8-dimethylchromoneHMDB
5-Benzyl-5-(3-pyridinyl)-2,4-imidazolidinedioneHMDB
5-BENZYL-5-(3-pyridyl)hydantoinHMDB
Chemical FormulaC11H10O4
Average Molecular Weight206.1947
Monoisotopic Molecular Weight206.057908808
IUPAC Name5,7-dihydroxy-2,8-dimethyl-4H-chromen-4-one
Traditional Name5,7-dihydroxy-2,8-dimethylchromen-4-one
CAS Registry Number479-06-1
SMILES
CC1=CC(=O)C2=C(O)C=C(O)C(C)=C2O1
InChI Identifier
InChI=1S/C11H10O4/c1-5-3-8(13)10-9(14)4-7(12)6(2)11(10)15-5/h3-4,12,14H,1-2H3
InChI KeyXSSGQRFNGHRFBC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentChromones
Alternative Parents
Substituents
  • Chromone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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 Point229 - 230 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility834.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB000594
KNApSAcK IDC00050927
Chemspider ID4477104
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5318562
PDB IDNot Available
ChEBI ID895319
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1809721
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.. .