Hmdb loader

Showing metabocard for Eugenin (HMDB0036627)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:47:25 UTC
Update Date2023-02-21 17:25:27 UTC
HMDB IDHMDB0036627
Secondary Accession Numbers
  • HMDB36627
Metabolite Identification
Common NameEugenin
DescriptionEugenin belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Eugenin has been detected, but not quantified in, several different foods, such as carrots (Daucus carota ssp. sativus), cloves (Syzygium aromaticum), herbs and spices, java plums (Syzygium cumini), and wild carrots (Daucus carota). This could make eugenin a potential biomarker for the consumption of these foods. Eugenin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Eugenin.
Structure
Data?1677000327
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036627 (Eugenin)

  Mrv0541 05061309152D          

 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
    4.2868    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
    2.8579    2.4750    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
    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    2.0625    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
    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
    4.2868    2.4750    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
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036627 (Eugenin)

HMDB0036627
     RDKit          3D
Eugenin
 25 26  0  0  0  0  0  0  0  0999 V2000
    4.0153    1.1267   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630   -0.1018   -0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -0.3614   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417   -1.6388    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924   -1.9703    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -3.2523    0.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757   -1.0111    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256   -1.2903    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -2.4603    0.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438   -0.2812    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434    0.9871   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522    2.0815   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605    1.2048   -0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436    0.2756   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117    0.5655   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    1.7192   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201    1.7450    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.9941   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501   -2.4145    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -3.9982    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.5002    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980    3.0305    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993    1.7351    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6176    2.2503   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    1.5650   -0.5031 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15  3  1  0
 14  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
 10 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
 15 25  1  0
M  END
Download

3D SDF for HMDB0036627 (Eugenin)

  Mrv0541 05061309152D          

 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
    4.2868    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
    2.8579    2.4750    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
    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    2.0625    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
    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
    4.2868    2.4750    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
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036627

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C2C(=O)C=C(C)OC2=C1

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

> <INCHI_KEY>
SUTUBQHKZRNZRA-UHFFFAOYSA-N

> <FORMULA>
C11H10O4

> <MOLECULAR_WEIGHT>
206.1947

> <EXACT_MASS>
206.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.54548358503927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-7-methoxy-2-methyl-4H-chromen-4-one

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.060316682

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.10955774478873

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.582736887404899

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7370418434319

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
55.55130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eugenin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036627 (Eugenin)

HMDB0036627
     RDKit          3D
Eugenin
 25 26  0  0  0  0  0  0  0  0999 V2000
    4.0153    1.1267   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630   -0.1018   -0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -0.3614   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417   -1.6388    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924   -1.9703    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -3.2523    0.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757   -1.0111    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256   -1.2903    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -2.4603    0.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438   -0.2812    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434    0.9871   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522    2.0815   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605    1.2048   -0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436    0.2756   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117    0.5655   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    1.7192   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201    1.7450    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.9941   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501   -2.4145    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -3.9982    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.5002    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980    3.0305    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993    1.7351    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6176    2.2503   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    1.5650   -0.5031 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15  3  1  0
 14  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
 10 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
 15 25  1  0
M  END
Download

PDB for HMDB0036627 (Eugenin)

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       8.002   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       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   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   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.002   4.620   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    6                                                            
CONECT    2   14                                                            
CONECT    3    6    8                                                       
CONECT    4    7    9                                                       
CONECT    5    7   10                                                       
CONECT    6    1    3   15                                                  
CONECT    7    4    5   14                                                  
CONECT    8    3   11   12                                                  
CONECT    9    4   11   13                                                  
CONECT   10    5   11   15                                                  
CONECT   11    8    9   10                                                  
CONECT   12    8                                                            
CONECT   13    9                                                            
CONECT   14    2    7                                                       
CONECT   15    6   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
Download

3D PDB for HMDB0036627 (Eugenin)

COMPND    HMDB0036627
HETATM    1  C1  UNL     1       4.015   1.127  -0.552  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.463  -0.102  -0.193  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.113  -0.361  -0.040  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.742  -1.639   0.321  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.392  -1.970   0.493  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.002  -3.252   0.856  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.576  -1.011   0.301  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.926  -1.290   0.460  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.237  -2.460   0.788  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.844  -0.281   0.252  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.443   0.987  -0.107  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.452   2.082  -0.332  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.161   1.205  -0.246  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.244   0.276  -0.059  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.112   0.566  -0.221  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.328   1.719  -1.185  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.220   1.745   0.356  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.000   0.994  -1.076  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.450  -2.414   0.480  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.650  -3.998   1.012  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.900  -0.500   0.377  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.098   3.030   0.119  1.00  0.00           H  
HETATM   23  H8  UNL     1      -4.399   1.735   0.109  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.618   2.250  -1.410  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.413   1.565  -0.503  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   19
CONECT    5    6    7    7
CONECT    6   20
CONECT    7    8   14
CONECT    8    9    9   10
CONECT   10   11   11   21
CONECT   11   12   13
CONECT   12   22   23   24
CONECT   13   14
CONECT   14   15   15
CONECT   15   25
END
Download

SMILES for HMDB0036627 (Eugenin)

COC1=CC(O)=C2C(=O)C=C(C)OC2=C1
Download

INCHI for HMDB0036627 (Eugenin)

InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
5-Hydroxy-7-methoxy-2-methyl-4H-1-benzopyran-4-oneChEBI
5-Hydroxy-7-methoxy-2-methylchromen-4-oneChEBI
5-Hydroxy-7-methoxy-2-methylchromoneChEBI
2-Methyl-5-hydroxy-7-methoxychromoneKegg
5-Hydroxy-7-methoxy-2-methyl-4H-chromen-4-oneHMDB
5-Hydroxy-7-methoxy-2-methyl-chromoneHMDB
5-Hydroxy-7-methoxy-2-methylchroneHMDB
Chemical FormulaC11H10O4
Average Molecular Weight206.1947
Monoisotopic Molecular Weight206.057908808
IUPAC Name5-hydroxy-7-methoxy-2-methyl-4H-chromen-4-one
Traditional Nameeugenin
CAS Registry Number480-34-2
SMILES
COC1=CC(O)=C2C(=O)C=C(C)OC2=C1
InChI Identifier
InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3
InChI KeySUTUBQHKZRNZRA-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
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Ether
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point119 - 120 °CNot Available
Boiling Point389.00 to 390.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility812.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.661 (est)The Good Scents Company Information System
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 IDFDB015545
KNApSAcK IDC00030226
Chemspider ID9777
KEGG Compound IDC20210
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEugenin
METLIN IDNot Available
PubChem Compound10189
PDB IDNot Available
ChEBI ID67374
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1500591
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.. .