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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:11:33 UTC

Update Date

2022-03-07 02:56:40 UTC

HMDB ID

HMDB0040629

Secondary Accession Numbers

HMDB40629

Metabolite Identification

Common Name

Isoacoramone

Description

Isoacoramone belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Isoacoramone has been detected, but not quantified in, herbs and spices and root vegetables. This could make isoacoramone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isoacoramone.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0040629
     RDKit          3D
Isoacoramone
 32 32  0  0  0  0  0  0  0  0999 V2000
    4.4795    0.3931    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.7257    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -0.3338    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -1.2925    1.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.3235    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994   -1.3237    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632   -1.3521    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599   -2.3689    1.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072   -3.3858    1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -0.3094   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -0.3670   -0.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866    0.5443   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313    0.6870   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    0.7036   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    1.7297   -0.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    2.7911   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406   -0.0659    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   -0.4027   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2717    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841    0.7161   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    1.7269    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -2.1208    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -2.9705    2.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -3.8580    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097   -4.1918    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    1.5642   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979    0.2084   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868    0.7097   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121    1.4752   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677    3.1623   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    3.6796   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    2.5777   -2.7530 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  6 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 16 30  1  0
 16 31  1  0
 16 32  1  0
M  END

  Mrv0541 05061311592D          

 16 16  0  0  0  0            999 V2000
    1.4289    3.3000    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    0.0000    0.0000    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  2  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15 11  1  0  0  0  0
 16  4  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040629

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)C1=CC(OC)=C(OC)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O4/c1-5-9(13)8-6-11(15-3)12(16-4)7-10(8)14-2/h6-7H,5H2,1-4H3

> <INCHI_KEY>
KUQHFNICKXWOBZ-UHFFFAOYSA-N

> <FORMULA>
C12H16O4

> <MOLECULAR_WEIGHT>
224.253

> <EXACT_MASS>
224.104859

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.863651379216172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,4,5-trimethoxyphenyl)propan-1-one

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.7584153846666664

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.24936202847905

> <JCHEM_PKA_STRONGEST_BASIC>
-4.413700639885468

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
60.477300000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4,5-trimethoxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040629
     RDKit          3D
Isoacoramone
 32 32  0  0  0  0  0  0  0  0999 V2000
    4.4795    0.3931    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.7257    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -0.3338    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -1.2925    1.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.3235    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994   -1.3237    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632   -1.3521    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599   -2.3689    1.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072   -3.3858    1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -0.3094   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -0.3670   -0.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866    0.5443   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313    0.6870   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    0.7036   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    1.7297   -0.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    2.7911   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406   -0.0659    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   -0.4027   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2717    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841    0.7161   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    1.7269    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -2.1208    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -2.9705    2.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -3.8580    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097   -4.1918    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    1.5642   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979    0.2084   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868    0.7097   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121    1.4752   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677    3.1623   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    3.6796   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    2.5777   -2.7530 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  6 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 16 30  1  0
 16 31  1  0
 16 32  1  0
M  END

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       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5    1    9                                                       
CONECT    6    8   11                                                       
CONECT    7   10   12                                                       
CONECT    8    6    9   10                                                  
CONECT    9    5    8   13                                                  
CONECT   10    7    8   14                                                  
CONECT   11    6   12   15                                                  
CONECT   12    7   11   16                                                  
CONECT   13    9                                                            
CONECT   14    2   10                                                       
CONECT   15    3   11                                                       
CONECT   16    4   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0040629
HETATM    1  C1  UNL     1       4.480   0.393   0.407  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.043   0.726   0.000  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.151  -0.334   0.529  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.629  -1.292   1.198  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.702  -0.323   0.306  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.099  -1.324   0.815  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.463  -1.352   0.631  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.260  -2.369   1.151  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.607  -3.386   1.886  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.036  -0.309  -0.109  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.402  -0.367  -0.275  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.187   0.544  -0.964  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.231   0.687  -0.615  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.138   0.704  -0.422  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.889   1.730  -0.956  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.378   2.791  -1.698  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.441  -0.066   1.414  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.850  -0.403  -0.285  1.00  0.00           H  
HETATM   19  H3  UNL     1       5.135   1.272   0.363  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.984   0.716  -1.090  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.768   1.727   0.410  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.360  -2.121   1.384  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.152  -2.971   2.816  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.847  -3.858   1.231  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.310  -4.192   2.183  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.746   1.564  -1.046  1.00  0.00           H  
HETATM   27  H11 UNL     1      -4.398   0.208  -1.989  1.00  0.00           H  
HETATM   28  H12 UNL     1      -5.187   0.710  -0.466  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.712   1.475  -1.181  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.568   3.162  -1.223  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.071   3.680  -1.651  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.186   2.578  -2.753  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4    4    5
CONECT    5    6    6   14
CONECT    6    7   22
CONECT    7    8   10   10
CONECT    8    9
CONECT    9   23   24   25
CONECT   10   11   13
CONECT   11   12
CONECT   12   26   27   28
CONECT   13   14   14   29
CONECT   14   15
CONECT   15   16
CONECT   16   30   31   32
END

HMDB0040629
     RDKit          3D
Isoacoramone
 32 32  0  0  0  0  0  0  0  0999 V2000
    4.4795    0.3931    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.7257    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -0.3338    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -1.2925    1.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.3235    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994   -1.3237    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632   -1.3521    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599   -2.3689    1.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072   -3.3858    1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -0.3094   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -0.3670   -0.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866    0.5443   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313    0.6870   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    0.7036   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    1.7297   -0.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    2.7911   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406   -0.0659    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   -0.4027   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2717    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841    0.7161   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    1.7269    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -2.1208    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -2.9705    2.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -3.8580    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097   -4.1918    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    1.5642   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979    0.2084   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868    0.7097   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121    1.4752   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677    3.1623   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    3.6796   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    2.5777   -2.7530 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  6 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 16 30  1  0
 16 31  1  0
 16 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(2,4,5-Trimethoxyphenyl)-1-propanone	HMDB
2',4',5'-Trimethoxypropiophenone	HMDB
Isoacoramone	MeSH

Chemical Formula

C₁₂H₁₆O₄

Average Molecular Weight

224.253

Monoisotopic Molecular Weight

224.104859

IUPAC Name

1-(2,4,5-trimethoxyphenyl)propan-1-one

Traditional Name

1-(2,4,5-trimethoxyphenyl)propan-1-one

CAS Registry Number

3904-18-5

SMILES

CCC(=O)C1=CC(OC)=C(OC)C=C1OC

InChI Identifier

InChI=1S/C12H16O4/c1-5-9(13)8-6-11(15-3)12(16-4)7-10(8)14-2/h6-7H,5H2,1-4H3

InChI Key

KUQHFNICKXWOBZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Phenylpropane
Phenoxy compound
Methoxybenzene
Aryl alkyl ketone
Phenol ether
Benzoyl
Anisole
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ether
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040629)
Cytoplasm (HMDB: HMDB0040629)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040629)

Source

Exogenous

Exogenous (HMDB: HMDB0040629)

Food

Food (HMDB: HMDB0040629)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0040629)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040629)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	108.5 - 109.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	793.5 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.49 g/L	ALOGPS
logP	2.08	ALOGPS
logP	1.76	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	16.25	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	60.48 m³·mol⁻¹	ChemAxon
Polarizability	23.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	153.295	31661259
DarkChem	[M-H]-	152.981	31661259
DeepCCS	[M+H]+	148.113	30932474
DeepCCS	[M-H]-	145.755	30932474
DeepCCS	[M-2H]-	179.448	30932474
DeepCCS	[M+Na]+	154.299	30932474
AllCCS	[M+H]+	150.8	32859911
AllCCS	[M+H-H2O]+	146.8	32859911
AllCCS	[M+NH4]+	154.4	32859911
AllCCS	[M+Na]+	155.5	32859911
AllCCS	[M-H]-	153.1	32859911
AllCCS	[M+Na-2H]-	153.7	32859911
AllCCS	[M+HCOO]-	154.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoacoramone	CCC(=O)C1=CC(OC)=C(OC)C=C1OC	2707.4	Standard polar	33892256
Isoacoramone	CCC(=O)C1=CC(OC)=C(OC)C=C1OC	1747.9	Standard non polar	33892256
Isoacoramone	CCC(=O)C1=CC(OC)=C(OC)C=C1OC	1831.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isoacoramone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aos-3920000000-122ecfc19a9d82bb36eb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoacoramone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoacoramone 10V, Positive-QTOF	splash10-004i-0290000000-3e4b882137c42720fff9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoacoramone 20V, Positive-QTOF	splash10-0a6r-8890000000-97dd846ceb90c3959ed2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoacoramone 40V, Positive-QTOF	splash10-0pbi-9600000000-85302a4a89e9c7b14e84	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoacoramone 10V, Negative-QTOF	splash10-00di-0090000000-182f14f63624063cd40f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoacoramone 20V, Negative-QTOF	splash10-0avi-2970000000-7fb8d577f76d6ceb4ea7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoacoramone 40V, Negative-QTOF	splash10-056r-2900000000-1e16d749d0dd101288b2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoacoramone 10V, Positive-QTOF	splash10-004i-0090000000-ab8983f3efe4ba8e9388	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoacoramone 20V, Positive-QTOF	splash10-004i-0290000000-5aaf0ce078b3ae070915	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoacoramone 40V, Positive-QTOF	splash10-001i-7900000000-8512a452f720cae75e27	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoacoramone 10V, Negative-QTOF	splash10-00di-0090000000-63cf05550b3aa1e54b70	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoacoramone 20V, Negative-QTOF	splash10-00di-0590000000-942454ce781dc1da0de5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoacoramone 40V, Negative-QTOF	splash10-0a4i-9800000000-ed17c1164df795d66874	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020420

KNApSAcK ID

C00050855

Chemspider ID

610798

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

700861

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1619721

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Isoacoramone (HMDB0040629)

MOL for HMDB0040629 (Isoacoramone)

3D MOL for HMDB0040629 (Isoacoramone)

3D SDF for HMDB0040629 (Isoacoramone)

3D-SDF for HMDB0040629 (Isoacoramone)

PDB for HMDB0040629 (Isoacoramone)

3D PDB for HMDB0040629 (Isoacoramone)

SMILES for HMDB0040629 (Isoacoramone)

INCHI for HMDB0040629 (Isoacoramone)

Structure for HMDB0040629 (Isoacoramone)

3D Structure for HMDB0040629 (Isoacoramone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra