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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:51:20 UTC

Update Date

2022-03-07 02:56:55 UTC

HMDB ID

HMDB0041189

Secondary Accession Numbers

HMDB41189

Metabolite Identification

Common Name

3,4,5-Trimethoxyphenyl glucoside

Description

3,4,5-Trimethoxyphenyl glucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 3,4,5-Trimethoxyphenyl glucoside.

Structure

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

HMDB0041189
     RDKit          3D
3,4,5-Trimethoxyphenyl glucoside
 46 47  0  0  0  0  0  0  0  0999 V2000
    2.6726    2.2632    2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    1.6675    1.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936    0.9335    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    0.7713    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522    0.0333   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072   -0.1639   -0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476    0.3443    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853    1.1256    0.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543    0.5371   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135    1.5145   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830    2.6886   -1.7282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -0.7250   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976   -1.4866   -1.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -1.5899    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660   -2.4895    1.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -0.8423    1.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755   -0.4595    2.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112   -0.5374   -1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740   -0.3724   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455   -0.9156   -2.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790   -1.6761   -3.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    0.3675   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551    0.5370   -0.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336   -0.2901    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880    2.7424    3.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    3.0746    2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209    1.5346    3.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    1.2456    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    0.9385    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478    0.3322   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7971    1.7725   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611    1.1257   -2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368    3.4227   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408   -0.4623    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939   -1.0623   -2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280   -2.1602   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0221   -3.3020    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -1.4922    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394   -0.6439    3.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -1.1009   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520   -2.6057   -2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095   -1.1279   -3.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -1.9258   -4.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3533   -0.5668    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838    0.2538    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9082   -1.2276   -0.2904 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
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 22  3  1  0
 16  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  7 29  1  0
  9 30  1  0
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 17 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
M  END


  Mrv0541 02241207522D          

 24 25  0  0  0  0            999 V2000
    0.3571    2.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    3.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027   -2.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027   -3.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -3.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -2.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -2.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027    0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    1.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    2.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041189

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O9/c1-20-8-4-7(5-9(21-2)14(8)22-3)23-15-13(19)12(18)11(17)10(6-16)24-15/h4-5,10-13,15-19H,6H2,1-3H3

> <INCHI_KEY>
NBLLRWANAFOKON-UHFFFAOYSA-N

> <FORMULA>
C15H22O9

> <MOLECULAR_WEIGHT>
346.3298

> <EXACT_MASS>
346.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
33.61802679813543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-1.0714013960000002

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196090123440953

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200138239156503

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437587418

> <JCHEM_POLAR_SURFACE_AREA>
127.07000000000002

> <JCHEM_REFRACTIVITY>
79.5729

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041189
     RDKit          3D
3,4,5-Trimethoxyphenyl glucoside
 46 47  0  0  0  0  0  0  0  0999 V2000
    2.6726    2.2632    2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    1.6675    1.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936    0.9335    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    0.7713    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522    0.0333   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072   -0.1639   -0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476    0.3443    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853    1.1256    0.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543    0.5371   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135    1.5145   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830    2.6886   -1.7282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -0.7250   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976   -1.4866   -1.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -1.5899    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660   -2.4895    1.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -0.8423    1.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755   -0.4595    2.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112   -0.5374   -1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740   -0.3724   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455   -0.9156   -2.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790   -1.6761   -3.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    0.3675   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551    0.5370   -0.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336   -0.2901    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880    2.7424    3.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    3.0746    2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209    1.5346    3.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    1.2456    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    0.9385    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478    0.3322   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7971    1.7725   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611    1.1257   -2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368    3.4227   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408   -0.4623    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939   -1.0623   -2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280   -2.1602   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0221   -3.3020    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -1.4922    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394   -0.6439    3.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -1.1009   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520   -2.6057   -2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095   -1.1279   -3.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -1.9258   -4.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3533   -0.5668    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838    0.2538    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9082   -1.2276   -0.2904 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
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 22  3  1  0
 16  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.667   5.009   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.669   5.780   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.002   0.385   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.002  -1.156   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.669  -1.927   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.667  -1.156   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.338  -1.924   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.338  -3.468   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.672  -4.236   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.672  -5.780   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.002  -5.778   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.005  -4.239   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.669  -3.465   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.667  -4.236   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.672   1.156   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.336   0.385   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.000   1.156   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.667   0.388   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.666   1.158   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.669   2.697   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.667   3.468   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.000   2.697   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.336   3.468   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.336   5.009   0.000  0.00  0.00           C+0
CONECT    1    2   21                                                       
CONECT    2    1                                                            
CONECT    3    4   19                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    8   11   13                                                  
CONECT   13    5   12   14                                                  
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19    3   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21    1   20   22                                                  
CONECT   22   17   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0041189
HETATM    1  C1  UNL     1       2.673   2.263   2.784  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.397   1.668   1.708  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.694   0.933   0.763  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.299   0.771   0.851  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.652   0.033  -0.113  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.707  -0.164  -0.087  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.548   0.344   0.884  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.585   1.126   0.342  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.054   0.537  -0.832  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.014   1.514  -1.470  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.283   2.689  -1.728  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.785  -0.725  -0.459  1.00  0.00           C  
HETATM   13  O5  UNL     1      -4.098  -1.487  -1.589  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.993  -1.590   0.468  1.00  0.00           C  
HETATM   15  O6  UNL     1      -3.866  -2.490   1.109  1.00  0.00           O  
HETATM   16  C10 UNL     1      -2.253  -0.842   1.528  1.00  0.00           C  
HETATM   17  O7  UNL     1      -3.075  -0.459   2.573  1.00  0.00           O  
HETATM   18  C11 UNL     1       1.411  -0.537  -1.160  1.00  0.00           C  
HETATM   19  C12 UNL     1       2.774  -0.372  -1.236  1.00  0.00           C  
HETATM   20  O8  UNL     1       3.546  -0.916  -2.245  1.00  0.00           O  
HETATM   21  C13 UNL     1       2.879  -1.676  -3.238  1.00  0.00           C  
HETATM   22  C14 UNL     1       3.412   0.368  -0.267  1.00  0.00           C  
HETATM   23  O9  UNL     1       4.755   0.537  -0.332  1.00  0.00           O  
HETATM   24  C15 UNL     1       5.734  -0.290   0.243  1.00  0.00           C  
HETATM   25  H1  UNL     1       3.388   2.742   3.492  1.00  0.00           H  
HETATM   26  H2  UNL     1       2.019   3.075   2.402  1.00  0.00           H  
HETATM   27  H3  UNL     1       2.021   1.535   3.297  1.00  0.00           H  
HETATM   28  H4  UNL     1       0.799   1.246   1.690  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.102   0.939   1.678  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.248   0.332  -1.561  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.797   1.773  -0.728  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.461   1.126  -2.409  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.537   3.423  -1.116  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.741  -0.462   0.049  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.794  -1.062  -2.425  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.228  -2.160  -0.131  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.022  -3.302   0.587  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.446  -1.492   1.928  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.639  -0.644   3.441  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.860  -1.101  -1.883  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.452  -2.606  -2.802  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.010  -1.128  -3.674  1.00  0.00           H  
HETATM   43  H19 UNL     1       3.558  -1.926  -4.082  1.00  0.00           H  
HETATM   44  H20 UNL     1       5.353  -0.567   1.269  1.00  0.00           H  
HETATM   45  H21 UNL     1       6.684   0.254   0.430  1.00  0.00           H  
HETATM   46  H22 UNL     1       5.908  -1.228  -0.290  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   28
CONECT    5    6   18   18
CONECT    6    7
CONECT    7    8   16   29
CONECT    8    9
CONECT    9   10   12   30
CONECT   10   11   31   32
CONECT   11   33
CONECT   12   13   14   34
CONECT   13   35
CONECT   14   15   16   36
CONECT   15   37
CONECT   16   17   38
CONECT   17   39
CONECT   18   19   40
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   41   42   43
CONECT   22   23
CONECT   23   24
CONECT   24   44   45   46
END

HMDB0041189
     RDKit          3D
3,4,5-Trimethoxyphenyl glucoside
 46 47  0  0  0  0  0  0  0  0999 V2000
    2.6726    2.2632    2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    1.6675    1.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936    0.9335    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    0.7713    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522    0.0333   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072   -0.1639   -0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476    0.3443    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853    1.1256    0.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543    0.5371   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135    1.5145   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830    2.6886   -1.7282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -0.7250   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976   -1.4866   -1.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -1.5899    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660   -2.4895    1.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -0.8423    1.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755   -0.4595    2.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112   -0.5374   -1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740   -0.3724   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455   -0.9156   -2.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790   -1.6761   -3.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    0.3675   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551    0.5370   -0.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336   -0.2901    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880    2.7424    3.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    3.0746    2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209    1.5346    3.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    1.2456    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    0.9385    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478    0.3322   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7971    1.7725   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611    1.1257   -2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368    3.4227   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408   -0.4623    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939   -1.0623   -2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280   -2.1602   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0221   -3.3020    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -1.4922    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394   -0.6439    3.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -1.1009   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520   -2.6057   -2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095   -1.1279   -3.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -1.9258   -4.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3533   -0.5668    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838    0.2538    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9082   -1.2276   -0.2904 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
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 22  3  1  0
 16  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4,5-Trimethoxyphenyl beta-D-glucopyranoside	HMDB

Chemical Formula

C₁₅H₂₂O₉

Average Molecular Weight

346.3298

Monoisotopic Molecular Weight

346.126382302

IUPAC Name

2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol

CAS Registry Number

41514-64-1

SMILES

COC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C15H22O9/c1-20-8-4-7(5-9(21-2)14(8)22-3)23-15-13(19)12(18)11(17)10(6-16)24-15/h4-5,10-13,15-19H,6H2,1-3H3

InChI Key

NBLLRWANAFOKON-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Organoheterocyclic compound
Ether
Acetal
Oxacycle
Polyol
Hydrocarbon derivative
Alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041189)
Cytoplasm (HMDB: HMDB0041189)

Source

Exogenous

Food

Food (HMDB: HMDB0041189)

Not Available

Nutrient (HMDB: HMDB0041189)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	201 - 203 °C	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	10.6 g/L	ALOGPS
logP	-0.37	ALOGPS
logP	-1.1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	127.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	79.57 m³·mol⁻¹	ChemAxon
Polarizability	33.62 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	181.304	31661259
DarkChem	[M-H]-	179.068	31661259
DeepCCS	[M+H]+	175.987	30932474
DeepCCS	[M-H]-	173.629	30932474
DeepCCS	[M-2H]-	206.515	30932474
DeepCCS	[M+Na]+	182.08	30932474
AllCCS	[M+H]+	181.3	32859911
AllCCS	[M+H-H2O]+	178.3	32859911
AllCCS	[M+NH4]+	184.0	32859911
AllCCS	[M+Na]+	184.8	32859911
AllCCS	[M-H]-	179.0	32859911
AllCCS	[M+Na-2H]-	179.3	32859911
AllCCS	[M+HCOO]-	179.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4,5-Trimethoxyphenyl glucoside	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC	4011.4	Standard polar	33892256
3,4,5-Trimethoxyphenyl glucoside	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC	2811.0	Standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC	2878.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4,5-Trimethoxyphenyl glucoside,1TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC	2786.3	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,1TMS,isomer #2	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC	2760.6	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,1TMS,isomer #3	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC	2767.9	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,1TMS,isomer #4	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC	2765.5	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,2TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1OC	2687.2	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,2TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC	2708.5	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,2TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC	2693.2	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,2TMS,isomer #4	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC	2696.9	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,2TMS,isomer #5	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC	2698.6	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,2TMS,isomer #6	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC	2713.2	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,3TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1OC	2682.0	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,3TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1OC	2707.3	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,3TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC	2683.1	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,3TMS,isomer #4	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC	2687.5	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,4TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1OC	2718.7	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,1TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1OC	3034.6	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,1TBDMS,isomer #2	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1OC	3053.9	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,1TBDMS,isomer #3	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC	3057.2	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,1TBDMS,isomer #4	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3059.0	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,2TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1OC	3221.9	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,2TBDMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC	3229.5	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,2TBDMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3224.1	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,2TBDMS,isomer #4	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC	3242.7	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,2TBDMS,isomer #5	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3249.4	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,2TBDMS,isomer #6	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3260.7	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,3TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1OC	3412.8	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,3TBDMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3454.0	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,3TBDMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3405.5	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,3TBDMS,isomer #4	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3403.1	Semi standard non polar	33892256
3,4,5-Trimethoxyphenyl glucoside,4TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3619.3	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 - 3,4,5-Trimethoxyphenyl glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05y0-9344000000-110a7342db04cc17369a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-00xr-1211139000-fdbf1bc8be3e13260b96	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl glucoside 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 - 3,4,5-Trimethoxyphenyl glucoside 10V, Positive-QTOF	splash10-000j-0905000000-6082f3ee9436813fec29	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl glucoside 20V, Positive-QTOF	splash10-00kr-0900000000-a1e871749388f613ecaf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl glucoside 40V, Positive-QTOF	splash10-014i-3900000000-8f2967ba22e049c56ce1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl glucoside 10V, Negative-QTOF	splash10-000t-0609000000-bf5f7ce41ee29a5b65ae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl glucoside 20V, Negative-QTOF	splash10-00o0-1912000000-1d268b49736738653be4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl glucoside 40V, Negative-QTOF	splash10-015j-4900000000-94e0e1d326f3c0c0d073	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl glucoside 10V, Positive-QTOF	splash10-000j-0905000000-b05abd28e7c08a701863	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl glucoside 20V, Positive-QTOF	splash10-000i-0900000000-cfa5860c273f9099296e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl glucoside 40V, Positive-QTOF	splash10-000i-4920000000-988ca477bcb3776de0d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl glucoside 10V, Negative-QTOF	splash10-0002-0309000000-c38f801b7cd420604118	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl glucoside 20V, Negative-QTOF	splash10-05o0-2911000000-b2031dc7fabc4565b2de	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl glucoside 40V, Negative-QTOF	splash10-066r-5900000000-c6573cf25f1d5ba7e373	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB021086

KNApSAcK ID

C00034384

Chemspider ID

20479156

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13922637

PDB ID

Not Available

ChEBI ID

175374

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 3,4,5-Trimethoxyphenyl glucoside (HMDB0041189)

MOL for HMDB0041189 (3,4,5-Trimethoxyphenyl glucoside)

3D MOL for HMDB0041189 (3,4,5-Trimethoxyphenyl glucoside)

3D SDF for HMDB0041189 (3,4,5-Trimethoxyphenyl glucoside)

3D-SDF for HMDB0041189 (3,4,5-Trimethoxyphenyl glucoside)

PDB for HMDB0041189 (3,4,5-Trimethoxyphenyl glucoside)

3D PDB for HMDB0041189 (3,4,5-Trimethoxyphenyl glucoside)

SMILES for HMDB0041189 (3,4,5-Trimethoxyphenyl glucoside)

INCHI for HMDB0041189 (3,4,5-Trimethoxyphenyl glucoside)

Structure for HMDB0041189 (3,4,5-Trimethoxyphenyl glucoside)

3D Structure for HMDB0041189 (3,4,5-Trimethoxyphenyl glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra