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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:03 UTC

Update Date

2022-03-07 02:53:25 UTC

HMDB ID

HMDB0032663

Secondary Accession Numbers

HMDB32663

Metabolite Identification

Common Name

Acoramone

Description

Acoramone belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review a small amount of articles have been published on Acoramone.

Structure

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

HMDB0032663
     RDKit          3D
Acoramone
 32 32  0  0  0  0  0  0  0  0999 V2000
    1.5713    2.9014    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853    1.6533    0.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921    0.8419   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    1.1601    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    0.3029    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    0.6099    0.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601    1.7689    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   -0.9227   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940   -1.7461   -0.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349   -2.9931   -1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -1.2325   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -0.3628   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -0.7431   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815   -1.3620   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610   -0.6861    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737   -2.4837    0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388    2.8197    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    3.4589    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    3.4792    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    2.1215    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    2.0595    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692    1.6429    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4341    2.6304    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865   -2.8898   -2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8358   -3.4838   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921   -3.6443   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -2.1786   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319   -1.3792   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024    0.1998   -1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    0.0572    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546   -1.4426    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859   -0.1574   -0.3250 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
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
M  END


  Mrv0541 05061306372D          

 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
    0.7145    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
    0.0000    0.0000    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
    0.7145    1.2375    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
    2.1434    2.0625    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
  8  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 10  9  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  8  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>
HMDB0032663

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC)=C(OC)C=C1CC(C)=O

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

> <INCHI_KEY>
AQZHZTTUVYQMIN-UHFFFAOYSA-N

> <FORMULA>
C12H16O4

> <MOLECULAR_WEIGHT>
224.253

> <EXACT_MASS>
224.104859

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.62050301892061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.4676058309999997

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.769598288880704

> <JCHEM_PKA_STRONGEST_BASIC>
-4.394671274071734

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
60.306300000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032663
     RDKit          3D
Acoramone
 32 32  0  0  0  0  0  0  0  0999 V2000
    1.5713    2.9014    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853    1.6533    0.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921    0.8419   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    1.1601    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    0.3029    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    0.6099    0.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601    1.7689    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   -0.9227   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940   -1.7461   -0.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349   -2.9931   -1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -1.2325   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -0.3628   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -0.7431   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815   -1.3620   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610   -0.6861    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737   -2.4837    0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388    2.8197    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    3.4589    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    3.4792    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    2.1215    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    2.0595    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692    1.6429    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4341    2.6304    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865   -2.8898   -2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8358   -3.4838   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921   -3.6443   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -2.1786   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319   -1.3792   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024    0.1998   -1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    0.0572    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546   -1.4426    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859   -0.1574   -0.3250 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
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 15 30  1  0
 15 31  1  0
 15 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       1.334   3.850   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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   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       4.001   3.850   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    8                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5    8    9                                                       
CONECT    6    9   11                                                       
CONECT    7   10   12                                                       
CONECT    8    1    5   13                                                  
CONECT    9    5    6   10                                                  
CONECT   10    7    9   14                                                  
CONECT   11    6   12   15                                                  
CONECT   12    7   11   16                                                  
CONECT   13    8                                                            
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    HMDB0032663
HETATM    1  C1  UNL     1       1.571   2.901   0.733  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.585   1.653   0.085  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.492   0.842  -0.062  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.777   1.160   0.419  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.830   0.303   0.238  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.091   0.610   0.709  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.460   1.769   1.395  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.703  -0.923  -0.427  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.794  -1.746  -0.576  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.835  -2.993  -1.197  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.446  -1.232  -0.902  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.618  -0.363  -0.717  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.956  -0.743  -1.206  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.781  -1.362  -0.141  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.961  -0.686   0.433  1.00  0.00           C  
HETATM   16  O4  UNL     1       2.474  -2.484   0.289  1.00  0.00           O  
HETATM   17  H1  UNL     1       1.639   2.820   1.832  1.00  0.00           H  
HETATM   18  H2  UNL     1       0.660   3.459   0.407  1.00  0.00           H  
HETATM   19  H3  UNL     1       2.441   3.479   0.374  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.865   2.122   0.937  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.794   2.060   2.212  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.469   1.643   1.828  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.434   2.630   0.666  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.286  -2.890  -2.204  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.836  -3.484  -1.324  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.492  -3.644  -0.549  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.316  -2.179  -1.428  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.832  -1.379  -2.101  1.00  0.00           H  
HETATM   29  H13 UNL     1       2.502   0.200  -1.507  1.00  0.00           H  
HETATM   30  H14 UNL     1       3.677   0.057   1.206  1.00  0.00           H  
HETATM   31  H15 UNL     1       4.655  -1.443   0.905  1.00  0.00           H  
HETATM   32  H16 UNL     1       4.586  -0.157  -0.325  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   20
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   21   22   23
CONECT    8    9   11
CONECT    9   10
CONECT   10   24   25   26
CONECT   11   12   12   27
CONECT   12   13
CONECT   13   14   28   29
CONECT   14   15   16   16
CONECT   15   30   31   32
END

HMDB0032663
     RDKit          3D
Acoramone
 32 32  0  0  0  0  0  0  0  0999 V2000
    1.5713    2.9014    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853    1.6533    0.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921    0.8419   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    1.1601    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    0.3029    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    0.6099    0.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601    1.7689    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   -0.9227   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940   -1.7461   -0.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349   -2.9931   -1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -1.2325   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -0.3628   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -0.7431   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815   -1.3620   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610   -0.6861    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737   -2.4837    0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388    2.8197    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    3.4589    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    3.4792    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    2.1215    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    2.0595    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692    1.6429    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4341    2.6304    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865   -2.8898   -2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8358   -3.4838   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921   -3.6443   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -2.1786   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319   -1.3792   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024    0.1998   -1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    0.0572    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546   -1.4426    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859   -0.1574   -0.3250 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
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
245-Trimethoxyphenylacetone	HMDB
1-(2,4,5-Trimethoxyphenyl)-2-propanone	HMDB
1-(2,4,5-Trimethoxyphenyl)-2-propanone, 9ci	HMDB

Chemical Formula

C₁₂H₁₆O₄

Average Molecular Weight

224.253

Monoisotopic Molecular Weight

224.104859

IUPAC Name

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

Traditional Name

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

CAS Registry Number

2020-90-8

SMILES

COC1=CC(OC)=C(OC)C=C1CC(C)=O

InChI Identifier

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

InChI Key

AQZHZTTUVYQMIN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Ketone
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032663)
Cytoplasm (HMDB: HMDB0032663)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032663)

Source

Endogenous

Endogenous (HMDB: HMDB0032663)

Plant

Plant (HMDB: HMDB0032663)

Exogenous

Food

Food (HMDB: HMDB0032663)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0032663)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	323.10 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	3094 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.020 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.38 g/L	ALOGPS
logP	1.62	ALOGPS
logP	1.47	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	14.77	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	60.31 m³·mol⁻¹	ChemAxon
Polarizability	23.62 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]+	153.441	31661259
DarkChem	[M-H]-	152.681	31661259
DeepCCS	[M+H]+	151.032	30932474
DeepCCS	[M-H]-	148.674	30932474
DeepCCS	[M-2H]-	183.174	30932474
DeepCCS	[M+Na]+	158.437	30932474
AllCCS	[M+H]+	150.4	32859911
AllCCS	[M+H-H2O]+	146.5	32859911
AllCCS	[M+NH4]+	154.1	32859911
AllCCS	[M+Na]+	155.1	32859911
AllCCS	[M-H]-	153.0	32859911
AllCCS	[M+Na-2H]-	153.6	32859911
AllCCS	[M+HCOO]-	154.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.65 minutes	32390414
Predicted by Siyang on May 30, 2022	12.3602 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.21 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1870.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	351.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	161.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	96.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	474.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	499.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	123.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1057.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	389.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1168.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	351.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	329.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	339.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	475.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acoramone	COC1=CC(OC)=C(OC)C=C1CC(C)=O	2822.0	Standard polar	33892256
Acoramone	COC1=CC(OC)=C(OC)C=C1CC(C)=O	1687.5	Standard non polar	33892256
Acoramone	COC1=CC(OC)=C(OC)C=C1CC(C)=O	1756.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acoramone,1TMS,isomer #1	COC1=CC(OC)=C(OC)C=C1C=C(C)O[Si](C)(C)C	1946.7	Semi standard non polar	33892256
Acoramone,1TMS,isomer #1	COC1=CC(OC)=C(OC)C=C1C=C(C)O[Si](C)(C)C	1920.7	Standard non polar	33892256
Acoramone,1TMS,isomer #2	C=C(CC1=CC(OC)=C(OC)C=C1OC)O[Si](C)(C)C	1843.3	Semi standard non polar	33892256
Acoramone,1TMS,isomer #2	C=C(CC1=CC(OC)=C(OC)C=C1OC)O[Si](C)(C)C	1912.5	Standard non polar	33892256
Acoramone,1TBDMS,isomer #1	COC1=CC(OC)=C(OC)C=C1C=C(C)O[Si](C)(C)C(C)(C)C	2211.8	Semi standard non polar	33892256
Acoramone,1TBDMS,isomer #1	COC1=CC(OC)=C(OC)C=C1C=C(C)O[Si](C)(C)C(C)(C)C	2148.7	Standard non polar	33892256
Acoramone,1TBDMS,isomer #2	C=C(CC1=CC(OC)=C(OC)C=C1OC)O[Si](C)(C)C(C)(C)C	2087.9	Semi standard non polar	33892256
Acoramone,1TBDMS,isomer #2	C=C(CC1=CC(OC)=C(OC)C=C1OC)O[Si](C)(C)C(C)(C)C	2127.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acoramone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0536-5920000000-a617480579764c91c89a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acoramone 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 - Acoramone 10V, Positive-QTOF	splash10-056r-0090000000-630f9a51f1042317dd0d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acoramone 20V, Positive-QTOF	splash10-0a6r-0290000000-70a20e849a7f5d2ac30e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acoramone 40V, Positive-QTOF	splash10-004l-2910000000-52107d0495a705db0c60	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acoramone 10V, Negative-QTOF	splash10-00di-0090000000-147fc14f59423cc5d055	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acoramone 20V, Negative-QTOF	splash10-0600-0790000000-fb1392fec8fe67adb71b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acoramone 40V, Negative-QTOF	splash10-0kou-3900000000-62e2b8578789ccbba1ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acoramone 10V, Positive-QTOF	splash10-004i-0390000000-45411ffa3521d1e3bcc3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acoramone 20V, Positive-QTOF	splash10-057i-0590000000-5594accd55c52e19bd46	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acoramone 40V, Positive-QTOF	splash10-00lr-2900000000-5b0d7df0e2390eecd154	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acoramone 10V, Negative-QTOF	splash10-00di-0390000000-1dab6854cfc27f7152af	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acoramone 20V, Negative-QTOF	splash10-0aor-0980000000-c235322bc8a9fb4e7f82	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acoramone 40V, Negative-QTOF	splash10-0a6r-9700000000-b3de09ecd4829f05f2c9	2021-09-24	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

FDB010614

KNApSAcK ID

C00055100

Chemspider ID

2340905

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3083746

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1589941

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 Acoramone (HMDB0032663)

MOL for HMDB0032663 (Acoramone)

3D MOL for HMDB0032663 (Acoramone)

3D SDF for HMDB0032663 (Acoramone)

3D-SDF for HMDB0032663 (Acoramone)

PDB for HMDB0032663 (Acoramone)

3D PDB for HMDB0032663 (Acoramone)

SMILES for HMDB0032663 (Acoramone)

INCHI for HMDB0032663 (Acoramone)

Structure for HMDB0032663 (Acoramone)

3D Structure for HMDB0032663 (Acoramone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra