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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:44:49 UTC

Update Date

2021-09-26 23:07:22 UTC

HMDB ID

HMDB0253852

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[3-Methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol

Description

2-[3-Methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol, also known as 2-((3-methoxy-5-(2-hydroxyethylsulfonyl)-4-propoxyl)-phenyl)-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran, belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group. Based on a literature review very few articles have been published on 2-[3-Methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[3-Methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112114452D          

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 32 33  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0254783
     RDKit          3D
2-[3-Methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]pheny...
 69 71  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309112114452D          

 35 37  0  0  0  0            999 V2000
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253852

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC1=C(OC)C=C(C=C1S(=O)(=O)CCO)C1CCC(O1)C1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O9S/c1-6-10-33-25-22(31-4)14-17(15-23(25)35(27,28)11-9-26)19-8-7-18(34-19)16-12-20(29-2)24(32-5)21(13-16)30-3/h12-15,18-19,26H,6-11H2,1-5H3

> <INCHI_KEY>
WXIDMVGKJBAEFP-UHFFFAOYSA-N

> <FORMULA>
C25H34O9S

> <MOLECULAR_WEIGHT>
510.6

> <EXACT_MASS>
510.192353849

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
54.47839128745791

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]benzenesulfonyl}ethan-1-ol

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.492197045666666

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.05799023016335

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.883351651431298

> <JCHEM_PKA_STRONGEST_BASIC>
-2.849764506017231

> <JCHEM_POLAR_SURFACE_AREA>
109.75000000000003

> <JCHEM_REFRACTIVITY>
130.50699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]benzenesulfonyl}ethanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254783
     RDKit          3D
2-[3-Methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]pheny...
 69 71  0  0  0  0  0  0  0  0999 V2000
   -7.9284    2.0827   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0685    0.8532    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6135    1.2011    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519    0.0219    0.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    0.1031    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    0.3969    1.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.5758    2.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551    0.8700    4.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357    0.4937    1.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    0.3086    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868    0.4364    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    1.7529    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    1.3863   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -0.0556   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176   -0.3129   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658   -0.7522   -1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7205   -0.9909   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492   -1.4301   -2.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7681   -1.6349   -3.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910   -0.7988   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7726   -1.0414   -0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6222    0.0479   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636   -0.3620    0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3433   -0.1666    2.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.2798    3.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.1272    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381   -0.5620    0.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756    0.0271   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584   -0.0908   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -0.5817   -2.1448 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.0029   -0.3842   -3.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696    0.3436   -2.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -2.2560   -2.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051   -2.6658   -1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9616   -1.9705   -1.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9336    1.7424   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4793    2.6140   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0184    2.7211    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3930    0.3022    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2716    0.1823   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5068    1.7799    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2362    1.8388   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428    1.7434    4.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511    0.0235    4.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491    1.0564    4.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671    0.7211    2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    0.3537    2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256    2.4518    0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175    2.3034    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    1.5878   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    1.9848   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165   -0.5913   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273   -0.9012   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4657   -2.0395   -4.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305   -2.3532   -3.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563   -0.6629   -4.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2694    0.6241   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666   -0.2896   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6562    0.7784    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078    1.3034    3.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2716    0.2732    4.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489   -0.4025    3.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.2166    1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988   -0.1171   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798   -2.8678   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8512   -2.5164   -3.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0775   -3.7612   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372   -2.5832   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7840   -2.5138   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 14 27  1  0
 10 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 29  5  1  0
 27 11  1  0
 26 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 16 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 34 68  1  0
 35 69  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   2.310   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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   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  S   UNK     0      -1.334   2.310   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0      -2.104   0.976   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.564   3.644   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.088  -3.215   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.310  -6.850   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.936  -5.443   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.057  -9.663   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.431 -11.070   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.006  -9.985   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.899 -11.231   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   34                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17    8   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   17                                                       
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   25   31                                                       
CONECT   31   30                                                            
CONECT   32   24   33                                                       
CONECT   33   32                                                            
CONECT   34    6   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0259638
HETATM    1  C1  UNL     1      -5.061  -4.393  -3.335  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.830  -3.110  -2.474  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.428  -3.592  -1.157  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.077  -2.766  -0.109  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.070  -1.816  -0.141  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.749  -2.322  -0.125  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.637  -3.698  -0.076  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.495  -4.474  -0.051  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.649  -1.490  -0.155  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.832  -0.143  -0.202  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.253   0.832  -0.270  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.273   2.106   0.426  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.024   2.687   1.012  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.026   1.821   0.289  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.389   1.889   0.742  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.798   1.340   1.929  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.125   1.422   2.350  1.00  0.00           C  
HETATM   18  O3  UNL     1       5.572   0.882   3.538  1.00  0.00           O  
HETATM   19  C16 UNL     1       4.704   0.168   4.432  1.00  0.00           C  
HETATM   20  C17 UNL     1       6.046   2.075   1.545  1.00  0.00           C  
HETATM   21  O4  UNL     1       7.364   2.165   1.949  1.00  0.00           O  
HETATM   22  C18 UNL     1       8.248   1.141   1.529  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.660   2.628   0.360  1.00  0.00           C  
HETATM   24  O5  UNL     1       6.616   3.270  -0.413  1.00  0.00           O  
HETATM   25  C20 UNL     1       6.269   3.871  -1.626  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.336   2.530  -0.030  1.00  0.00           C  
HETATM   27  O6  UNL     1       1.387   0.563   0.456  1.00  0.00           O  
HETATM   28  C22 UNL     1      -2.120   0.350  -0.214  1.00  0.00           C  
HETATM   29  C23 UNL     1      -3.264  -0.473  -0.181  1.00  0.00           C  
HETATM   30  S1  UNL     1      -4.832   0.261  -0.016  1.00  0.00           S  
HETATM   31  O7  UNL     1      -4.656   1.771  -0.015  1.00  0.00           O  
HETATM   32  O8  UNL     1      -5.264  -0.067   1.425  1.00  0.00           O  
HETATM   33  C24 UNL     1      -6.053  -0.221  -1.151  1.00  0.00           C  
HETATM   34  C25 UNL     1      -7.315   0.613  -0.815  1.00  0.00           C  
HETATM   35  O9  UNL     1      -6.898   1.945  -0.974  1.00  0.00           O  
HETATM   36  H1  UNL     1      -4.179  -5.026  -3.334  1.00  0.00           H  
HETATM   37  H2  UNL     1      -5.306  -3.986  -4.330  1.00  0.00           H  
HETATM   38  H3  UNL     1      -5.981  -4.848  -2.929  1.00  0.00           H  
HETATM   39  H4  UNL     1      -4.022  -2.547  -3.013  1.00  0.00           H  
HETATM   40  H5  UNL     1      -5.753  -2.539  -2.584  1.00  0.00           H  
HETATM   41  H6  UNL     1      -5.287  -4.241  -0.754  1.00  0.00           H  
HETATM   42  H7  UNL     1      -3.575  -4.338  -1.328  1.00  0.00           H  
HETATM   43  H8  UNL     1      -0.393  -5.143  -0.938  1.00  0.00           H  
HETATM   44  H9  UNL     1       0.406  -3.845   0.000  1.00  0.00           H  
HETATM   45  H10 UNL     1      -0.559  -5.156   0.830  1.00  0.00           H  
HETATM   46  H11 UNL     1       0.359  -1.865  -0.144  1.00  0.00           H  
HETATM   47  H12 UNL     1       0.547   1.056  -1.312  1.00  0.00           H  
HETATM   48  H13 UNL     1      -0.978   1.832   1.216  1.00  0.00           H  
HETATM   49  H14 UNL     1      -0.652   2.753  -0.364  1.00  0.00           H  
HETATM   50  H15 UNL     1       1.116   3.758   0.755  1.00  0.00           H  
HETATM   51  H16 UNL     1       0.988   2.484   2.092  1.00  0.00           H  
HETATM   52  H17 UNL     1       1.887   2.047  -0.795  1.00  0.00           H  
HETATM   53  H18 UNL     1       3.128   0.820   2.597  1.00  0.00           H  
HETATM   54  H19 UNL     1       5.149   0.143   5.449  1.00  0.00           H  
HETATM   55  H20 UNL     1       4.562  -0.869   4.079  1.00  0.00           H  
HETATM   56  H21 UNL     1       3.722   0.677   4.518  1.00  0.00           H  
HETATM   57  H22 UNL     1       7.870   0.122   1.738  1.00  0.00           H  
HETATM   58  H23 UNL     1       9.248   1.221   2.011  1.00  0.00           H  
HETATM   59  H24 UNL     1       8.440   1.227   0.438  1.00  0.00           H  
HETATM   60  H25 UNL     1       6.162   3.158  -2.461  1.00  0.00           H  
HETATM   61  H26 UNL     1       5.323   4.459  -1.568  1.00  0.00           H  
HETATM   62  H27 UNL     1       7.036   4.620  -1.935  1.00  0.00           H  
HETATM   63  H28 UNL     1       4.067   2.981  -0.976  1.00  0.00           H  
HETATM   64  H29 UNL     1      -2.325   1.420  -0.251  1.00  0.00           H  
HETATM   65  H30 UNL     1      -5.815  -0.177  -2.203  1.00  0.00           H  
HETATM   66  H31 UNL     1      -6.395  -1.262  -0.834  1.00  0.00           H  
HETATM   67  H32 UNL     1      -7.522   0.434   0.255  1.00  0.00           H  
HETATM   68  H33 UNL     1      -8.121   0.336  -1.492  1.00  0.00           H  
HETATM   69  H34 UNL     1      -7.461   2.528  -0.429  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4   41   42
CONECT    4    5
CONECT    5    6    6   29
CONECT    6    7    9
CONECT    7    8
CONECT    8   43   44   45
CONECT    9   10   10   46
CONECT   10   11   28
CONECT   11   12   27   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   27   52
CONECT   15   16   16   26
CONECT   16   17   53
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   54   55   56
CONECT   20   21   23
CONECT   21   22
CONECT   22   57   58   59
CONECT   23   24   26   26
CONECT   24   25
CONECT   25   60   61   62
CONECT   26   63
CONECT   28   29   29   64
CONECT   29   30
CONECT   30   31   31   32   32
CONECT   30   33
CONECT   33   34   65   66
CONECT   34   35   67   68
CONECT   35   69
END

HMDB0254783
     RDKit          3D
2-[3-Methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]pheny...
 69 71  0  0  0  0  0  0  0  0999 V2000
   -7.9284    2.0827   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0685    0.8532    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6135    1.2011    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519    0.0219    0.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    0.1031    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    0.3969    1.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.5758    2.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551    0.8700    4.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357    0.4937    1.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    0.3086    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868    0.4364    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    1.7529    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    1.3863   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -0.0556   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176   -0.3129   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658   -0.7522   -1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7205   -0.9909   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492   -1.4301   -2.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7681   -1.6349   -3.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910   -0.7988   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7726   -1.0414   -0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6222    0.0479   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636   -0.3620    0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3433   -0.1666    2.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.2798    3.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.1272    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381   -0.5620    0.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756    0.0271   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584   -0.0908   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -0.5817   -2.1448 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.0029   -0.3842   -3.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696    0.3436   -2.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -2.2560   -2.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051   -2.6658   -1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9616   -1.9705   -1.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9336    1.7424   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4793    2.6140   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0184    2.7211    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3930    0.3022    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2716    0.1823   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5068    1.7799    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2362    1.8388   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428    1.7434    4.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511    0.0235    4.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491    1.0564    4.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671    0.7211    2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    0.3537    2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256    2.4518    0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175    2.3034    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    1.5878   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    1.9848   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165   -0.5913   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273   -0.9012   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4657   -2.0395   -4.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305   -2.3532   -3.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563   -0.6629   -4.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2694    0.6241   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666   -0.2896   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6562    0.7784    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078    1.3034    3.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2716    0.2732    4.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489   -0.4025    3.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.2166    1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988   -0.1171   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798   -2.8678   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8512   -2.5164   -3.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0775   -3.7612   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372   -2.5832   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7840   -2.5138   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 14 27  1  0
 10 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 29  5  1  0
 27 11  1  0
 26 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 16 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 34 68  1  0
 35 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[3-Methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulphonylethanol	Generator
2-{3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]benzenesulphonyl}ethan-1-ol	HMDB
MK 287, (2R-trans)-Isomer	HMDB
MK 287, (trans-(+-))-Isomer	HMDB
2-((3-Methoxy-5-(2-hydroxyethylsulfonyl)-4-propoxyl)-phenyl)-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran	HMDB
2-(3-Methoxy-4-propoxy-5-(ethanolsulphonyl)phenyl)-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran	HMDB

Chemical Formula

C₂₅H₃₄O₉S

Average Molecular Weight

510.6

Monoisotopic Molecular Weight

510.192353849

IUPAC Name

2-{3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]benzenesulfonyl}ethan-1-ol

Traditional Name

2-{3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]benzenesulfonyl}ethanol

CAS Registry Number

Not Available

SMILES

CCCOC1=C(OC)C=C(C=C1S(=O)(=O)CCO)C1CCC(O1)C1=CC(OC)=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C25H34O9S/c1-6-10-33-25-22(31-4)14-17(15-23(25)35(27,28)11-9-26)19-8-7-18(34-19)16-12-20(29-2)24(32-5)21(13-16)30-3/h12-15,18-19,26H,6-11H2,1-5H3

InChI Key

WXIDMVGKJBAEFP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonyl compounds

Direct Parent

Benzenesulfonyl compounds

Alternative Parents

Substituents

Benzenesulfonyl group
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Oxolane
Sulfone
Sulfonyl
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organosulfur compound
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.7	ALOGPS
logP	2.49	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	109.75 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	130.51 m³·mol⁻¹	ChemAxon
Polarizability	54.48 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	216.597	30932474
DeepCCS	[M-H]-	214.201	30932474
DeepCCS	[M-2H]-	247.084	30932474
DeepCCS	[M+Na]+	222.51	30932474
AllCCS	[M+H]+	218.7	32859911
AllCCS	[M+H-H2O]+	217.1	32859911
AllCCS	[M+NH4]+	220.1	32859911
AllCCS	[M+Na]+	220.5	32859911
AllCCS	[M-H]-	209.3	32859911
AllCCS	[M+Na-2H]-	210.9	32859911
AllCCS	[M+HCOO]-	212.7	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[3-Methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol,1TMS,isomer #1	CCCOC1=C(OC)C=C(C2CCC(C3=CC(OC)=C(OC)C(OC)=C3)O2)C=C1S(=O)(=O)CCO[Si](C)(C)C	3852.7	Semi standard non polar	33892256
2-[3-Methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol,1TMS,isomer #1	CCCOC1=C(OC)C=C(C2CCC(C3=CC(OC)=C(OC)C(OC)=C3)O2)C=C1S(=O)(=O)CCO[Si](C)(C)C	3776.5	Standard non polar	33892256
2-[3-Methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol,1TMS,isomer #1	CCCOC1=C(OC)C=C(C2CCC(C3=CC(OC)=C(OC)C(OC)=C3)O2)C=C1S(=O)(=O)CCO[Si](C)(C)C	5125.0	Standard polar	33892256
2-[3-Methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol,1TBDMS,isomer #1	CCCOC1=C(OC)C=C(C2CCC(C3=CC(OC)=C(OC)C(OC)=C3)O2)C=C1S(=O)(=O)CCO[Si](C)(C)C(C)(C)C	4080.2	Semi standard non polar	33892256
2-[3-Methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol,1TBDMS,isomer #1	CCCOC1=C(OC)C=C(C2CCC(C3=CC(OC)=C(OC)C(OC)=C3)O2)C=C1S(=O)(=O)CCO[Si](C)(C)C(C)(C)C	4013.0	Standard non polar	33892256
2-[3-Methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol,1TBDMS,isomer #1	CCCOC1=C(OC)C=C(C2CCC(C3=CC(OC)=C(OC)C(OC)=C3)O2)C=C1S(=O)(=O)CCO[Si](C)(C)C(C)(C)C	5133.0	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11654576

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18755202

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-[3-Methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol (HMDB0253852)

MOL for HMDB0253852 (2-[3-Methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol)

3D MOL for HMDB0253852 (2-[3-Methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol)

3D SDF for HMDB0253852 (2-[3-Methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol)

3D-SDF for HMDB0253852 (2-[3-Methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol)

PDB for HMDB0253852 (2-[3-Methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol)

3D PDB for HMDB0253852 (2-[3-Methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol)

SMILES for HMDB0253852 (2-[3-Methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol)

INCHI for HMDB0253852 (2-[3-Methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol)

Structure for HMDB0253852 (2-[3-Methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol)

3D Structure for HMDB0253852 (2-[3-Methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized