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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:52:56 UTC

Update Date

2022-03-07 02:56:34 UTC

HMDB ID

HMDB0040352

Secondary Accession Numbers

HMDB40352

Metabolite Identification

Common Name

2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol

Description

2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol has been detected, but not quantified in, alcoholic beverages. This could make 2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol.

Structure

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

HMDB0040352
     RDKit          3D
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol
 38 38  0  0  0  0  0  0  0  0999 V2000
   -0.7386   -3.1443    1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -1.9885    1.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113   -1.1843    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180   -1.4740    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464   -0.6982   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789   -1.0661   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993   -0.5367    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427    0.9455    0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0024    1.4919    1.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213    0.4410   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699    0.7570   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -0.0135   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.2589   -0.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    1.3408   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531    0.7579   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5956   -0.0699   -0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    2.1627    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4597    1.4264    1.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -2.9357    2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710   -3.7708    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532   -3.8125    2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -2.3944    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -2.1875   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122   -0.7817   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985   -0.9710    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501   -0.8837    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884    1.4513    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    1.1587    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254    2.4574    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    1.1047   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549    1.6812   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501    1.9885   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150    1.5922   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642    0.2041   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882   -0.5694   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417    2.9653   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137    2.6588    1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3863    1.6377    0.7380 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
  7  8  1  0
  8  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 12  3  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
M  END


  Mrv1652309272007282D          

 18 18  0  0  0  0            999 V2000
 9998.5661 9998.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8521 9999.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1381 9998.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4260 9999.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8521 9999.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.138110000.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.566110000.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.566110001.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.423010000.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1360 9999.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.851010000.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5639 9999.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7089 9999.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.994410000.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2799 9999.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2798 9999.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9943 9998.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7089 9999.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 13  9  1  0  0  0  0
 15  7  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040352

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC(CO)CO)C=CC(CCCO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O5/c1-17-13-7-10(3-2-6-14)4-5-12(13)18-11(8-15)9-16/h4-5,7,11,14-16H,2-3,6,8-9H2,1H3

> <INCHI_KEY>
WAPGRPJEBCULTQ-UHFFFAOYSA-N

> <FORMULA>
C13H20O5

> <MOLECULAR_WEIGHT>
256.2949

> <EXACT_MASS>
256.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.39030933109222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.3033464333333338

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.950542619911666

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.274742739573625

> <JCHEM_PKA_STRONGEST_BASIC>
-2.377415996735257

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
67.4111

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040352
     RDKit          3D
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol
 38 38  0  0  0  0  0  0  0  0999 V2000
   -0.7386   -3.1443    1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -1.9885    1.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113   -1.1843    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180   -1.4740    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464   -0.6982   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789   -1.0661   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993   -0.5367    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427    0.9455    0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0024    1.4919    1.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213    0.4410   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699    0.7570   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -0.0135   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.2589   -0.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    1.3408   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531    0.7579   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5956   -0.0699   -0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    2.1627    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4597    1.4264    1.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -2.9357    2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710   -3.7708    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532   -3.8125    2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -2.3944    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -2.1875   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122   -0.7817   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985   -0.9710    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501   -0.8837    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884    1.4513    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    1.1587    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254    2.4574    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    1.1047   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549    1.6812   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501    1.9885   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150    1.5922   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642    0.2041   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882   -0.5694   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417    2.9653   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137    2.6588    1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3863    1.6377    0.7380 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
  7  8  1  0
  8  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 12  3  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    8663.9908664.340   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8662.6578665.111   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8661.3248664.340   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8659.9958665.111   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8662.6578666.648   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8661.3248667.418   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8663.9908667.418   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8663.9908668.956   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8669.3238667.418   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8670.6548666.648   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8671.9898667.418   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8673.3198666.648   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8667.9908666.649   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8666.6568667.419   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8665.3228666.649   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.3228665.109   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8666.6568664.339   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8667.9908665.109   0.000  0.00  0.00           C+0
CONECT    1    2   16                                                       
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5                                                            
CONECT    7    8   15                                                       
CONECT    8    7                                                            
CONECT    9   10   13                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   14   18    9                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16    7                                                  
CONECT   16   15   17    1                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0040352
HETATM    1  C1  UNL     1      -0.739  -3.144   1.748  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.234  -1.989   1.118  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.311  -1.184   0.443  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.018  -1.474   0.377  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.946  -0.698  -0.281  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.379  -1.066  -0.325  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.199  -0.537   0.800  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.243   0.946   0.937  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.002   1.492   1.143  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.521   0.441  -0.914  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.170   0.757  -0.860  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.758  -0.014  -0.206  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.096   0.259  -0.127  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.755   1.341  -0.681  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.753   0.758  -1.698  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.596  -0.070  -0.959  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.506   2.163   0.354  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.460   1.426   1.012  1.00  0.00           O  
HETATM   19  H1  UNL     1      -0.067  -2.936   2.596  1.00  0.00           H  
HETATM   20  H2  UNL     1      -0.171  -3.771   0.999  1.00  0.00           H  
HETATM   21  H3  UNL     1      -1.553  -3.812   2.106  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.331  -2.394   0.894  1.00  0.00           H  
HETATM   23  H5  UNL     1       3.492  -2.187  -0.298  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.812  -0.782  -1.326  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.798  -0.971   1.744  1.00  0.00           H  
HETATM   26  H8  UNL     1       5.250  -0.884   0.616  1.00  0.00           H  
HETATM   27  H9  UNL     1       4.788   1.451   0.114  1.00  0.00           H  
HETATM   28  H10 UNL     1       4.847   1.159   1.867  1.00  0.00           H  
HETATM   29  H11 UNL     1       3.025   2.457   1.251  1.00  0.00           H  
HETATM   30  H12 UNL     1       2.189   1.105  -1.453  1.00  0.00           H  
HETATM   31  H13 UNL     1      -0.155   1.681  -1.378  1.00  0.00           H  
HETATM   32  H14 UNL     1      -2.050   1.989  -1.217  1.00  0.00           H  
HETATM   33  H15 UNL     1      -4.315   1.592  -2.157  1.00  0.00           H  
HETATM   34  H16 UNL     1      -3.164   0.204  -2.444  1.00  0.00           H  
HETATM   35  H17 UNL     1      -4.088  -0.569  -0.274  1.00  0.00           H  
HETATM   36  H18 UNL     1      -4.042   2.965  -0.213  1.00  0.00           H  
HETATM   37  H19 UNL     1      -2.814   2.659   1.042  1.00  0.00           H  
HETATM   38  H20 UNL     1      -5.386   1.638   0.738  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   22
CONECT    5    6   10   10
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   29
CONECT   10   11   30
CONECT   11   12   12   31
CONECT   12   13
CONECT   13   14
CONECT   14   15   17   32
CONECT   15   16   33   34
CONECT   16   35
CONECT   17   18   36   37
CONECT   18   38
END

HMDB0040352
     RDKit          3D
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol
 38 38  0  0  0  0  0  0  0  0999 V2000
   -0.7386   -3.1443    1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -1.9885    1.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113   -1.1843    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180   -1.4740    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464   -0.6982   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789   -1.0661   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993   -0.5367    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427    0.9455    0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0024    1.4919    1.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213    0.4410   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699    0.7570   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -0.0135   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.2589   -0.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    1.3408   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531    0.7579   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5956   -0.0699   -0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    2.1627    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4597    1.4264    1.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -2.9357    2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710   -3.7708    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532   -3.8125    2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -2.3944    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -2.1875   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122   -0.7817   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985   -0.9710    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501   -0.8837    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884    1.4513    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    1.1587    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254    2.4574    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    1.1047   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549    1.6812   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501    1.9885   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150    1.5922   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642    0.2041   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882   -0.5694   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417    2.9653   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137    2.6588    1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3863    1.6377    0.7380 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
  7  8  1  0
  8  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 12  3  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 17 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

2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol

Traditional Name

2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol

CAS Registry Number

Not Available

SMILES

COC1=CC(CCCO)=CC=C1OC(CO)CO

InChI Identifier

InChI=1S/C13H20O5/c1-17-13-7-10(3-2-6-14)4-5-12(13)18-11(8-15)9-16/h4-5,7,11,14-16H,2-3,6,8-9H2,1H3

InChI Key

WAPGRPJEBCULTQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Methoxybenzene
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
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: HMDB0040352)
Cytoplasm (HMDB: HMDB0040352)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040352)

Source

Exogenous

Exogenous (HMDB: HMDB0040352)

Food

Food (HMDB: HMDB0040352)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040352)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.73 g/L	ALOGPS
logP	1.09	ALOGPS
logP	0.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	14.27	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.15 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	67.41 m³·mol⁻¹	ChemAxon
Polarizability	27.39 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]+	159.441	31661259
DarkChem	[M-H]-	157.084	31661259
DeepCCS	[M+H]+	161.362	30932474
DeepCCS	[M-H]-	159.004	30932474
DeepCCS	[M-2H]-	193.395	30932474
DeepCCS	[M+Na]+	168.227	30932474
AllCCS	[M+H]+	160.0	32859911
AllCCS	[M+H-H2O]+	156.5	32859911
AllCCS	[M+NH4]+	163.2	32859911
AllCCS	[M+Na]+	164.1	32859911
AllCCS	[M-H]-	161.2	32859911
AllCCS	[M+Na-2H]-	161.8	32859911
AllCCS	[M+HCOO]-	162.5	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.	2.94 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3263 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.94 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	51.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1462.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	220.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	120.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	84.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	318.9 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	349.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	139.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	725.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	330.0 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	1157.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	244.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	247.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	365.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	160.3 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	105.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol	COC1=CC(CCCO)=CC=C1OC(CO)CO	3351.3	Standard polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol	COC1=CC(CCCO)=CC=C1OC(CO)CO	2200.2	Standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol	COC1=CC(CCCO)=CC=C1OC(CO)CO	2221.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol,1TMS,isomer #1	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(CO)CO	2247.1	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol,1TMS,isomer #2	COC1=CC(CCCO)=CC=C1OC(CO)CO[Si](C)(C)C	2269.6	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol,2TMS,isomer #1	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(CO)CO[Si](C)(C)C	2259.3	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol,2TMS,isomer #2	COC1=CC(CCCO)=CC=C1OC(CO[Si](C)(C)C)CO[Si](C)(C)C	2270.6	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol,3TMS,isomer #1	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(CO[Si](C)(C)C)CO[Si](C)(C)C	2226.2	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol,1TBDMS,isomer #1	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(CO)CO	2471.1	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol,1TBDMS,isomer #2	COC1=CC(CCCO)=CC=C1OC(CO)CO[Si](C)(C)C(C)(C)C	2503.1	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol,2TBDMS,isomer #1	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(CO)CO[Si](C)(C)C(C)(C)C	2718.1	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol,2TBDMS,isomer #2	COC1=CC(CCCO)=CC=C1OC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	2724.6	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol,3TBDMS,isomer #1	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	2922.4	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 - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0040-1890000000-f1d35b1d8eaef7fd9a80	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol GC-MS (3 TMS) - 70eV, Positive	splash10-0kg9-9455500000-99599e611935c21f1671	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 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 - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 10V, Positive-QTOF	splash10-052r-1190000000-f4b2896dfc8a8227bd61	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 20V, Positive-QTOF	splash10-066r-3950000000-388a181dba04d9efd573	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 40V, Positive-QTOF	splash10-0690-6900000000-0f2095ab1f48d2c4c404	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 10V, Negative-QTOF	splash10-0a4i-1090000000-e08ae5eb3b9a0b299036	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 20V, Negative-QTOF	splash10-0a5l-3980000000-52f467f02936e5a3c60f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 40V, Negative-QTOF	splash10-0829-6900000000-f1c918b4c1e0ebe86fd0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 10V, Negative-QTOF	splash10-001i-0900000000-bbc088de149d1653a78a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 20V, Negative-QTOF	splash10-07vr-2900000000-f1d2a66613f016725cc7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 40V, Negative-QTOF	splash10-0a4i-9800000000-394f22c14dfab036ac2e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 10V, Positive-QTOF	splash10-06ei-0690000000-f56ecf0896b33ccd1edf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 20V, Positive-QTOF	splash10-00kr-0920000000-d99b06832829b764b3a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 40V, Positive-QTOF	splash10-01vk-2900000000-3606c8b4c70de4bbd7fc	2021-09-22	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

FDB020078

KNApSAcK ID

Not Available

Chemspider ID

8439856

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10264377

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol (HMDB0040352)

MOL for HMDB0040352 (2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol)

3D MOL for HMDB0040352 (2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol)

3D SDF for HMDB0040352 (2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol)

3D-SDF for HMDB0040352 (2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol)

PDB for HMDB0040352 (2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol)

3D PDB for HMDB0040352 (2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol)

SMILES for HMDB0040352 (2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol)

INCHI for HMDB0040352 (2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol)

Structure for HMDB0040352 (2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol)

3D Structure for HMDB0040352 (2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra