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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:22 UTC

Update Date

2022-03-07 02:53:06 UTC

HMDB ID

HMDB0031772

Secondary Accession Numbers

HMDB31772

Metabolite Identification

Common Name

1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol

Description

1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol.

Structure

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

HMDB0031772
     RDKit          3D
1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol
 38 38  0  0  0  0  0  0  0  0999 V2000
   -4.2898    1.9428   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    0.6379   -0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    0.4171   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666    1.4027    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179    1.1025    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750    2.1626    0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    3.4794    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -0.1662    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.4544    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    0.5343    0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    1.0623    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687   -1.8082    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321   -1.8391   -1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -2.0063    0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -1.1432   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351   -0.8610   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -1.8437   -0.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -3.1570   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415    2.1679    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082    2.6560   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3261    2.0179   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    2.3991    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241    4.1004    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234    3.5990    1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138    3.8381    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -0.4755    1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    1.5282    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112    1.8650    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118    0.2618    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014   -2.6672    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702   -2.9254   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -1.3466   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -1.3854   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543   -2.3892    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -2.1296   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621   -3.1773   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -3.6316   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -3.7684   -1.6782 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
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16  3  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
M  END

  Mrv0541 05061306072D          

 18 18  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
    0.0000    3.3000    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
    0.7145    2.0625    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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  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  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15  2  1  0  0  0  0
 15 10  1  0  0  0  0
 16  3  1  0  0  0  0
 16 11  1  0  0  0  0
 17  4  1  0  0  0  0
 17 12  1  0  0  0  0
 18  5  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031772

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O5/c1-8(14)13(18-5)9-6-11(16-3)12(17-4)7-10(9)15-2/h6-8,13-14H,1-5H3

> <INCHI_KEY>
IXNRGYSRFBDZLB-UHFFFAOYSA-N

> <FORMULA>
C13H20O5

> <MOLECULAR_WEIGHT>
256.2949

> <EXACT_MASS>
256.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.29272016949284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.1622488379999996

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.352126749202764

> <JCHEM_PKA_STRONGEST_BASIC>
-3.08217975989871

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
67.39600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031772
     RDKit          3D
1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol
 38 38  0  0  0  0  0  0  0  0999 V2000
   -4.2898    1.9428   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    0.6379   -0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    0.4171   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666    1.4027    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179    1.1025    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750    2.1626    0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    3.4794    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -0.1662    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.4544    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    0.5343    0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    1.0623    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687   -1.8082    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321   -1.8391   -1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -2.0063    0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -1.1432   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351   -0.8610   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -1.8437   -0.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -3.1570   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415    2.1679    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082    2.6560   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3261    2.0179   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    2.3991    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241    4.1004    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234    3.5990    1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138    3.8381    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -0.4755    1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    1.5282    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112    1.8650    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118    0.2618    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014   -2.6672    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702   -2.9254   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -1.3466   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -1.3854   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543   -2.3892    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -2.1296   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621   -3.1773   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -3.6316   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -3.7684   -1.6782 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
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16  3  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  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       0.000   6.160   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  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   2.310   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
HETATM   17  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   17                                                            
CONECT    5   18                                                            
CONECT    6    9   11                                                       
CONECT    7   10   12                                                       
CONECT    8    1   13   14                                                  
CONECT    9    6   10   13                                                  
CONECT   10    7    9   15                                                  
CONECT   11    6   12   16                                                  
CONECT   12    7   11   17                                                  
CONECT   13    8    9   18                                                  
CONECT   14    8                                                            
CONECT   15    2   10                                                       
CONECT   16    3   11                                                       
CONECT   17    4   12                                                       
CONECT   18    5   13                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0031772
HETATM    1  C1  UNL     1      -4.290   1.943  -0.464  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.764   0.638  -0.607  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.427   0.417  -0.323  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.567   1.403   0.094  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.218   1.103   0.364  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.575   2.163   0.778  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.179   3.479   0.954  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.295  -0.166   0.226  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.672  -0.454   0.519  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.522   0.534   0.056  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.346   1.062   1.022  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.169  -1.808   0.086  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.332  -1.839  -1.417  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.469  -2.006   0.613  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.619  -1.143  -0.203  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.935  -0.861  -0.469  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.814  -1.844  -0.891  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.338  -3.157  -1.051  1.00  0.00           C  
HETATM   19  H1  UNL     1      -4.241   2.168   0.637  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.608   2.656  -0.959  1.00  0.00           H  
HETATM   21  H3  UNL     1      -5.326   2.018  -0.851  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.954   2.399   0.208  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.124   4.100   0.921  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.223   3.599   1.994  1.00  0.00           H  
HETATM   25  H7  UNL     1      -0.514   3.838   0.186  1.00  0.00           H  
HETATM   26  H8  UNL     1       1.821  -0.475   1.642  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.866   1.528   1.892  1.00  0.00           H  
HETATM   28  H10 UNL     1       4.011   1.865   0.583  1.00  0.00           H  
HETATM   29  H11 UNL     1       4.012   0.262   1.467  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.601  -2.667   0.386  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.470  -2.925  -1.694  1.00  0.00           H  
HETATM   32  H14 UNL     1       3.279  -1.347  -1.727  1.00  0.00           H  
HETATM   33  H15 UNL     1       1.444  -1.385  -1.873  1.00  0.00           H  
HETATM   34  H16 UNL     1       3.454  -2.389   1.507  1.00  0.00           H  
HETATM   35  H17 UNL     1      -0.193  -2.130  -0.301  1.00  0.00           H  
HETATM   36  H18 UNL     1      -1.362  -3.177  -1.574  1.00  0.00           H  
HETATM   37  H19 UNL     1      -2.197  -3.632  -0.054  1.00  0.00           H  
HETATM   38  H20 UNL     1      -3.051  -3.768  -1.678  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3
CONECT    3    4    4   16
CONECT    4    5   22
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   23   24   25
CONECT    8    9   15
CONECT    9   10   12   26
CONECT   10   11
CONECT   11   27   28   29
CONECT   12   13   14   30
CONECT   13   31   32   33
CONECT   14   34
CONECT   15   16   16   35
CONECT   16   17
CONECT   17   18
CONECT   18   36   37   38
END

HMDB0031772
     RDKit          3D
1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol
 38 38  0  0  0  0  0  0  0  0999 V2000
   -4.2898    1.9428   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    0.6379   -0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    0.4171   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666    1.4027    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179    1.1025    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750    2.1626    0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    3.4794    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -0.1662    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.4544    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    0.5343    0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    1.0623    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687   -1.8082    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321   -1.8391   -1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -2.0063    0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -1.1432   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351   -0.8610   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -1.8437   -0.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -3.1570   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415    2.1679    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082    2.6560   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3261    2.0179   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    2.3991    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241    4.1004    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234    3.5990    1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138    3.8381    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -0.4755    1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    1.5282    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112    1.8650    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118    0.2618    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014   -2.6672    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702   -2.9254   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -1.3466   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -1.3854   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543   -2.3892    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -2.1296   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621   -3.1773   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -3.6316   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -3.7684   -1.6782 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
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16  3  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₂₀O₅

Average Molecular Weight

256.2949

Monoisotopic Molecular Weight

256.13107375

IUPAC Name

1-methoxy-1-(2,4,5-trimethoxyphenyl)propan-2-ol

Traditional Name

1-methoxy-1-(2,4,5-trimethoxyphenyl)propan-2-ol

CAS Registry Number

98205-47-1

SMILES

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

InChI Identifier

InChI=1S/C13H20O5/c1-8(14)13(18-5)9-6-11(16-3)12(17-4)7-10(9)15-2/h6-8,13-14H,1-5H3

InChI Key

IXNRGYSRFBDZLB-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
Benzylether
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Secondary alcohol
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031772)
Cytoplasm (HMDB: HMDB0031772)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031772)

Source

Endogenous

Endogenous (HMDB: HMDB0031772)

Plant

Plant (HMDB: HMDB0031772)

Exogenous

Food

Food (HMDB: HMDB0031772)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0031772)

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	Not Available	Not Available
Water Solubility	12730 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	1.28 g/L	ALOGPS
logP	1.58	ALOGPS
logP	1.16	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	14.35	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.15 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	67.4 m³·mol⁻¹	ChemAxon
Polarizability	27.29 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]+	160.304	31661259
DarkChem	[M-H]-	159.237	31661259
DeepCCS	[M+H]+	158.045	30932474
DeepCCS	[M-H]-	155.687	30932474
DeepCCS	[M-2H]-	188.573	30932474
DeepCCS	[M+Na]+	164.138	30932474
AllCCS	[M+H]+	160.6	32859911
AllCCS	[M+H-H2O]+	157.0	32859911
AllCCS	[M+NH4]+	163.9	32859911
AllCCS	[M+Na]+	164.9	32859911
AllCCS	[M-H]-	162.1	32859911
AllCCS	[M+Na-2H]-	162.7	32859911
AllCCS	[M+HCOO]-	163.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol	COC(C(C)O)C1=CC(OC)=C(OC)C=C1OC	2755.1	Standard polar	33892256
1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol	COC(C(C)O)C1=CC(OC)=C(OC)C=C1OC	1871.4	Standard non polar	33892256
1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol	COC(C(C)O)C1=CC(OC)=C(OC)C=C1OC	1814.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol,1TMS,isomer #1	COC1=CC(OC)=C(C(OC)C(C)O[Si](C)(C)C)C=C1OC	1822.4	Semi standard non polar	33892256
1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol,1TBDMS,isomer #1	COC1=CC(OC)=C(C(OC)C(C)O[Si](C)(C)C(C)(C)C)C=C1OC	2080.9	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 - 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01q9-3960000000-467dccee03d758816b61	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol GC-MS (1 TMS) - 70eV, Positive	splash10-03e9-7983000000-a2eb0b3ecae0918c8de9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol 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 - 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol 10V, Positive-QTOF	splash10-0a4i-0090000000-c954eab539069e01315d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol 20V, Positive-QTOF	splash10-0a4r-1190000000-908297f83ad55860c457	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol 40V, Positive-QTOF	splash10-0ab9-4590000000-4d770971d402f00b636b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol 10V, Negative-QTOF	splash10-0a4i-0090000000-51061e957c0a627774ec	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol 20V, Negative-QTOF	splash10-0a4s-1490000000-a515ab8de417fdc2419e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol 40V, Negative-QTOF	splash10-0a4i-2930000000-99807cb62003881ce48c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol 10V, Positive-QTOF	splash10-0a4r-0090000000-994ed983827393f4da45	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol 20V, Positive-QTOF	splash10-0059-0490000000-f8fe7bd52cecc7f2569e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol 40V, Positive-QTOF	splash10-0fsi-0910000000-f4a3350093aa7820ef70	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol 10V, Negative-QTOF	splash10-0a4i-0190000000-e0b2c288b0e065c0ff8a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol 20V, Negative-QTOF	splash10-0a4i-1390000000-055e4fcaea43edde4a91	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol 40V, Negative-QTOF	splash10-1070-3910000000-7fb1886190bf27ce5d1a	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

FDB008445

KNApSAcK ID

Not Available

Chemspider ID

35013381

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751190

PDB ID

Not Available

ChEBI ID

172498

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1126261

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 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol (HMDB0031772)

MOL for HMDB0031772 (1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol)

3D MOL for HMDB0031772 (1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol)

3D SDF for HMDB0031772 (1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol)

3D-SDF for HMDB0031772 (1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol)

PDB for HMDB0031772 (1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol)

3D PDB for HMDB0031772 (1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol)

SMILES for HMDB0031772 (1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol)

INCHI for HMDB0031772 (1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol)

Structure for HMDB0031772 (1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol)

3D Structure for HMDB0031772 (1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra