Hmdb loader

Showing metabocard for Isoeugenitin (HMDB0029473)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:36 UTC
Update Date2022-03-07 02:52:10 UTC
HMDB IDHMDB0029473
Secondary Accession Numbers
  • HMDB29473
Metabolite Identification
Common NameIsoeugenitin
DescriptionIsoeugenitin belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Isoeugenitin has been detected, but not quantified in, cloves (Syzygium aromaticum) and herbs and spices. This could make isoeugenitin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isoeugenitin.
Structure
Data?1582753423
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029473 (Isoeugenitin)


  Mrv0541 05061304472D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    5.7158    0.0000    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  3  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029473 (Isoeugenitin)

HMDB0029473
     RDKit          3D
Isoeugenitin
 28 29  0  0  0  0  0  0  0  0999 V2000
   -4.3308   -0.3253   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587    0.2633   -0.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -0.1089   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399   -1.0618    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -1.4073    1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -2.3590    2.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509   -0.7756    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526   -1.0234    1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -1.8634    2.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -0.3427    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    0.5976   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    1.3574   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010    0.8179   -0.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    0.1916   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060    0.5211   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527    1.5544   -1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -1.4118    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5415    0.1251    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1602   -0.1546   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024   -1.5606    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409   -2.7122    2.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380   -0.5388    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964    2.4042   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428    1.3777   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612    0.8756   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    2.3936   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    1.1681   -2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    1.9978   -1.6534 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 16  1  0
 15  3  1  0
 14  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
 10 22  1  0
 12 23  1  0
 12 24  1  0
 12 25  1  0
 16 26  1  0
 16 27  1  0
 16 28  1  0
M  END
Download

3D SDF for HMDB0029473 (Isoeugenitin)


  Mrv0541 05061304472D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    5.7158    0.0000    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  3  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029473

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C)C2=C(C(O)=C1)C(=O)C=C(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O4/c1-6-4-8(13)11-9(14)5-10(15-3)7(2)12(11)16-6/h4-5,14H,1-3H3

> <INCHI_KEY>
DFAAYQHTFVTATL-UHFFFAOYSA-N

> <FORMULA>
C12H12O4

> <MOLECULAR_WEIGHT>
220.2213

> <EXACT_MASS>
220.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.472020242227757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.573738071333333

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.13460687770931

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.075582295137467

> <JCHEM_PKA_STRONGEST_BASIC>
-4.733356851460285

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
60.592500000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.01e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029473 (Isoeugenitin)

HMDB0029473
     RDKit          3D
Isoeugenitin
 28 29  0  0  0  0  0  0  0  0999 V2000
   -4.3308   -0.3253   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587    0.2633   -0.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -0.1089   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399   -1.0618    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -1.4073    1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -2.3590    2.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509   -0.7756    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526   -1.0234    1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -1.8634    2.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -0.3427    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    0.5976   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    1.3574   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010    0.8179   -0.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    0.1916   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060    0.5211   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527    1.5544   -1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -1.4118    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5415    0.1251    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1602   -0.1546   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024   -1.5606    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409   -2.7122    2.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380   -0.5388    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964    2.4042   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428    1.3777   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612    0.8756   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    2.3936   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    1.1681   -2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    1.9978   -1.6534 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 16  1  0
 15  3  1  0
 14  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
 10 22  1  0
 12 23  1  0
 12 24  1  0
 12 25  1  0
 16 26  1  0
 16 27  1  0
 16 28  1  0
M  END
Download

PDB for HMDB0029473 (Isoeugenitin)

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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   15                                                            
CONECT    4    6    8                                                       
CONECT    5    9   10                                                       
CONECT    6    1    4   16                                                  
CONECT    7    2   10   12                                                  
CONECT    8    4   11   13                                                  
CONECT    9    5   11   14                                                  
CONECT   10    5    7   15                                                  
CONECT   11    8    9   12                                                  
CONECT   12    7   11   16                                                  
CONECT   13    8                                                            
CONECT   14    9                                                            
CONECT   15    3   10                                                       
CONECT   16    6   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
Download

3D PDB for HMDB0029473 (Isoeugenitin)

COMPND    HMDB0029473
HETATM    1  C1  UNL     1      -4.331  -0.325  -0.092  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.159   0.263  -0.569  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.913  -0.109  -0.081  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.740  -1.062   0.886  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.450  -1.407   1.352  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.339  -2.359   2.312  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.651  -0.776   0.825  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.953  -1.023   1.194  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.211  -1.863   2.057  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.021  -0.343   0.615  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.735   0.598  -0.350  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.847   1.357  -1.004  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.501   0.818  -0.685  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.478   0.192  -0.157  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.806   0.521  -0.606  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.953   1.554  -1.651  1.00  0.00           C  
HETATM   17  H1  UNL     1      -4.230  -1.412   0.048  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.542   0.125   0.910  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.160  -0.155  -0.804  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.602  -1.561   1.303  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.441  -2.712   2.737  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.038  -0.539   0.906  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.496   2.404  -1.114  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.743   1.378  -0.345  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.061   0.876  -1.990  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.253   2.394  -1.379  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.728   1.168  -2.664  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.971   1.998  -1.653  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   20
CONECT    5    6    7    7
CONECT    6   21
CONECT    7    8   14
CONECT    8    9    9   10
CONECT   10   11   11   22
CONECT   11   12   13
CONECT   12   23   24   25
CONECT   13   14
CONECT   14   15   15
CONECT   15   16
CONECT   16   26   27   28
END
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SMILES for HMDB0029473 (Isoeugenitin)

COC1=C(C)C2=C(C(O)=C1)C(=O)C=C(C)O2
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INCHI for HMDB0029473 (Isoeugenitin)

InChI=1S/C12H12O4/c1-6-4-8(13)11-9(14)5-10(15-3)7(2)12(11)16-6/h4-5,14H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-amino-4-(4-toluidino)Benzoic acidHMDB
3-amino-4-[(4-Methylphenyl)amino]benzoic acidHMDB
5-Hydroxy-7-methoxy-2,8-dimethyl-4H-1-benzopyran-4-oneHMDB
Chemical FormulaC12H12O4
Average Molecular Weight220.2213
Monoisotopic Molecular Weight220.073558872
IUPAC Name5-hydroxy-7-methoxy-2,8-dimethyl-4H-chromen-4-one
Traditional Name5-hydroxy-7-methoxy-2,8-dimethylchromen-4-one
CAS Registry Number519-18-6
SMILES
COC1=C(C)C2=C(C(O)=C1)C(=O)C=C(C)O2
InChI Identifier
InChI=1S/C12H12O4/c1-6-4-8(13)11-9(14)5-10(15-3)7(2)12(11)16-6/h4-5,14H,1-3H3
InChI KeyDFAAYQHTFVTATL-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-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point147.5 - 148 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility233.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.9 g/LALOGPS
logP2.22ALOGPS
logP2.57ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)9.08ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity60.59 m³·mol⁻¹ChemAxon
Polarizability22.47 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+155.50830932474
DeepCCS[M-H]-153.1530932474
DeepCCS[M-2H]-186.04430932474
DeepCCS[M+Na]+161.60130932474
AllCCS[M+H]+145.932859911
AllCCS[M+H-H2O]+141.832859911
AllCCS[M+NH4]+149.832859911
AllCCS[M+Na]+151.032859911
AllCCS[M-H]-148.732859911
AllCCS[M+Na-2H]-148.632859911
AllCCS[M+HCOO]-148.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsoeugenitinCOC1=C(C)C2=C(C(O)=C1)C(=O)C=C(C)O22842.8Standard polar33892256
IsoeugenitinCOC1=C(C)C2=C(C(O)=C1)C(=O)C=C(C)O22061.4Standard non polar33892256
IsoeugenitinCOC1=C(C)C2=C(C(O)=C1)C(=O)C=C(C)O21992.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Isoeugenitin,1TMS,isomer #1COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C)OC2=C1C2194.9Semi standard non polar33892256
Isoeugenitin,1TBDMS,isomer #1COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C)OC2=C1C2424.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isoeugenitin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fdo-0950000000-58c4d2247ee238bc1a212017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoeugenitin GC-MS (1 TMS) - 70eV, Positivesplash10-00b9-2290000000-00d0943259943f0c057a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoeugenitin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoeugenitin 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 - Isoeugenitin 10V, Negative-QTOFsplash10-014i-0090000000-973351288155193e6bc12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenitin 20V, Negative-QTOFsplash10-014i-0290000000-671e98f24e9c1c1b40cc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenitin 40V, Negative-QTOFsplash10-0f79-5910000000-5085cc33cb41b819b2642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenitin 10V, Negative-QTOFsplash10-014i-0090000000-bb4d7358d100c4deaa152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenitin 20V, Negative-QTOFsplash10-014i-0090000000-0e711e0764d7a59975252021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenitin 40V, Negative-QTOFsplash10-0673-9810000000-8d3d0bf411efa4041b702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenitin 10V, Positive-QTOFsplash10-00di-0090000000-746970136ffd188f38302016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenitin 20V, Positive-QTOFsplash10-00di-0390000000-52643846b30176d346492016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenitin 40V, Positive-QTOFsplash10-0l0b-2910000000-feef0354bef8b420f32e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenitin 10V, Positive-QTOFsplash10-00di-0090000000-557d2a052f7d486aca132021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenitin 20V, Positive-QTOFsplash10-00di-0090000000-51b738757071121c2ad12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenitin 40V, Positive-QTOFsplash10-0pb9-4900000000-eaef264474cdd2a4c0cc2021-09-22Wishart 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 IDFDB000595
KNApSAcK IDC00050926
Chemspider ID30776775
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12310980
PDB IDNot Available
ChEBI ID174117
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1809731
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.. .