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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:31 UTC

Update Date

2022-03-07 02:53:27 UTC

HMDB ID

HMDB0032742

Secondary Accession Numbers

HMDB32742

Metabolite Identification

Common Name

Di-O-methylcrenatin

Description

Di-O-methylcrenatin 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. Di-O-methylcrenatin has been detected, but not quantified in, herbs and spices. This could make di-O-methylcrenatin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Di-O-methylcrenatin.

Structure

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

HMDB0032742
     RDKit          3D
Di-O-methylcrenatin
 46 47  0  0  0  0  0  0  0  0999 V2000
   -2.2541   -3.1945    1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -2.2050    0.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161   -1.0133    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -0.7954    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108    0.3701   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1830    0.5656   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5336    0.0938   -1.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205    1.3715   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635    1.1548   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    2.1321   -0.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432    3.3792   -1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301   -0.0304   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466   -0.1774    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    0.2009    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    1.1463    0.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527    0.6514    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    1.6093   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    2.8529    0.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681   -0.6623   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672   -0.5176   -1.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -1.7255    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -2.4948   -0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -1.0547    1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810   -0.8033    2.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135   -2.8302    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -4.1323    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   -3.4150    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532   -1.5861    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6641   -0.0943    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4689    1.6345   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7368   -0.8773   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    2.3022   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    3.3530   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    3.7352   -2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    4.1620   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    0.6046    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760    0.4938    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    1.7149   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    1.2308   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346    2.6645    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341   -0.9256   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -1.2568   -2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -2.3336    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -3.4635    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -1.7722    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634   -0.0623    3.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12  3  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
M  END


  Mrv0541 05061306402D          

 24 25  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  1  1  0  0  0  0
 21  8  1  0  0  0  0
 22  2  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 23 15  1  0  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032742

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O9/c1-21-8-3-7(5-16)4-9(22-2)14(8)24-15-13(20)12(19)11(18)10(6-17)23-15/h3-4,10-13,15-20H,5-6H2,1-2H3

> <INCHI_KEY>
RWIINOLFQCPJMH-UHFFFAOYSA-N

> <FORMULA>
C15H22O9

> <MOLECULAR_WEIGHT>
346.3298

> <EXACT_MASS>
346.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
34.01289256476581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-1.6810798976666663

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.187823839639591

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.198958137391202

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8560041045035485

> <JCHEM_POLAR_SURFACE_AREA>
138.07

> <JCHEM_REFRACTIVITY>
79.92560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032742
     RDKit          3D
Di-O-methylcrenatin
 46 47  0  0  0  0  0  0  0  0999 V2000
   -2.2541   -3.1945    1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -2.2050    0.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161   -1.0133    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -0.7954    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108    0.3701   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1830    0.5656   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5336    0.0938   -1.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205    1.3715   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635    1.1548   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    2.1321   -0.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432    3.3792   -1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301   -0.0304   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466   -0.1774    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    0.2009    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    1.1463    0.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527    0.6514    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    1.6093   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    2.8529    0.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681   -0.6623   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672   -0.5176   -1.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -1.7255    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -2.4948   -0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -1.0547    1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810   -0.8033    2.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135   -2.8302    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -4.1323    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   -3.4150    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532   -1.5861    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6641   -0.0943    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4689    1.6345   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7368   -0.8773   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    2.3022   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    3.3530   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    3.7352   -2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    4.1620   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    0.6046    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760    0.4938    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    1.7149   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    1.2308   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346    2.6645    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341   -0.9256   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -1.2568   -2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -2.3336    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -3.4635    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -1.7722    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634   -0.0623    3.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12  3  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3    7    8                                                       
CONECT    4    7    9                                                       
CONECT    5    7   16                                                       
CONECT    6   10   17                                                       
CONECT    7    3    4    5                                                  
CONECT    8    3   14   21                                                  
CONECT    9    4   14   22                                                  
CONECT   10    6   11   23                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   15   20                                                  
CONECT   14    8    9   24                                                  
CONECT   15   13   23   24                                                  
CONECT   16    5                                                            
CONECT   17    6                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21    1    8                                                       
CONECT   22    2    9                                                       
CONECT   23   10   15                                                       
CONECT   24   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0032742
HETATM    1  C1  UNL     1      -2.254  -3.194   1.197  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.324  -2.205   0.806  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.816  -1.013   0.302  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.172  -0.795   0.184  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.711   0.370  -0.310  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.183   0.566  -0.421  1.00  0.00           C  
HETATM    7  O2  UNL     1      -5.534   0.094  -1.707  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.820   1.372  -0.707  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.463   1.155  -0.590  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.563   2.132  -0.977  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.943   3.379  -1.501  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.930  -0.030  -0.087  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.447  -0.177   0.002  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.207   0.201   1.142  1.00  0.00           C  
HETATM   15  O5  UNL     1       2.111   1.146   0.719  1.00  0.00           O  
HETATM   16  C11 UNL     1       3.353   0.651   0.421  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.110   1.609  -0.474  1.00  0.00           C  
HETATM   18  O6  UNL     1       4.273   2.853   0.154  1.00  0.00           O  
HETATM   19  C13 UNL     1       3.268  -0.662  -0.325  1.00  0.00           C  
HETATM   20  O7  UNL     1       2.567  -0.518  -1.519  1.00  0.00           O  
HETATM   21  C14 UNL     1       2.652  -1.725   0.554  1.00  0.00           C  
HETATM   22  O8  UNL     1       1.794  -2.495  -0.215  1.00  0.00           O  
HETATM   23  C15 UNL     1       1.868  -1.055   1.669  1.00  0.00           C  
HETATM   24  O9  UNL     1       2.681  -0.803   2.771  1.00  0.00           O  
HETATM   25  H1  UNL     1      -2.914  -2.830   2.033  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.739  -4.132   1.492  1.00  0.00           H  
HETATM   27  H3  UNL     1      -2.933  -3.415   0.358  1.00  0.00           H  
HETATM   28  H4  UNL     1      -3.853  -1.586   0.498  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.664  -0.094   0.311  1.00  0.00           H  
HETATM   30  H6  UNL     1      -5.469   1.635  -0.319  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.737  -0.877  -1.690  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.228   2.302  -1.101  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.825   3.353  -2.145  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.095   3.735  -2.155  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.065   4.162  -0.697  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.551   0.605   1.942  1.00  0.00           H  
HETATM   37  H13 UNL     1       3.976   0.494   1.330  1.00  0.00           H  
HETATM   38  H14 UNL     1       3.621   1.715  -1.468  1.00  0.00           H  
HETATM   39  H15 UNL     1       5.132   1.231  -0.680  1.00  0.00           H  
HETATM   40  H16 UNL     1       4.835   2.665   0.961  1.00  0.00           H  
HETATM   41  H17 UNL     1       4.334  -0.926  -0.586  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.815  -1.257  -2.116  1.00  0.00           H  
HETATM   43  H19 UNL     1       3.458  -2.334   1.014  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.819  -3.463   0.051  1.00  0.00           H  
HETATM   45  H21 UNL     1       1.102  -1.772   2.008  1.00  0.00           H  
HETATM   46  H22 UNL     1       2.263  -0.062   3.280  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   28
CONECT    5    6    8    8
CONECT    6    7   29   30
CONECT    7   31
CONECT    8    9   32
CONECT    9   10   12   12
CONECT   10   11
CONECT   11   33   34   35
CONECT   12   13
CONECT   13   14
CONECT   14   15   23   36
CONECT   15   16
CONECT   16   17   19   37
CONECT   17   18   38   39
CONECT   18   40
CONECT   19   20   21   41
CONECT   20   42
CONECT   21   22   23   43
CONECT   22   44
CONECT   23   24   45
CONECT   24   46
END

HMDB0032742
     RDKit          3D
Di-O-methylcrenatin
 46 47  0  0  0  0  0  0  0  0999 V2000
   -2.2541   -3.1945    1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -2.2050    0.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161   -1.0133    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -0.7954    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108    0.3701   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1830    0.5656   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5336    0.0938   -1.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205    1.3715   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635    1.1548   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    2.1321   -0.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432    3.3792   -1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301   -0.0304   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466   -0.1774    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    0.2009    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    1.1463    0.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527    0.6514    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    1.6093   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    2.8529    0.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681   -0.6623   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672   -0.5176   -1.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -1.7255    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -2.4948   -0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -1.0547    1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810   -0.8033    2.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135   -2.8302    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -4.1323    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   -3.4150    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532   -1.5861    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6641   -0.0943    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4689    1.6345   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7368   -0.8773   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    2.3022   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    3.3530   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    3.7352   -2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    4.1620   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    0.6046    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760    0.4938    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    1.7149   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    1.2308   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346    2.6645    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341   -0.9256   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -1.2568   -2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -2.3336    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -3.4635    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -1.7722    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634   -0.0623    3.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12  3  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O₉

Average Molecular Weight

346.3298

Monoisotopic Molecular Weight

346.126382302

IUPAC Name

2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol

CAS Registry Number

64121-98-8

SMILES

COC1=CC(CO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C15H22O9/c1-21-8-3-7(5-16)4-9(22-2)14(8)24-15-13(20)12(19)11(18)10(6-17)23-15/h3-4,10-13,15-20H,5-6H2,1-2H3

InChI Key

RWIINOLFQCPJMH-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
O-glycosyl compound
Dimethoxybenzene
M-dimethoxybenzene
Anisole
Benzyl alcohol
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Polyol
Acetal
Ether
Organoheterocyclic compound
Oxacycle
Aromatic alcohol
Primary alcohol
Alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032742)
Cytoplasm (HMDB: HMDB0032742)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032742)

Source

Exogenous

Food

Food (HMDB: HMDB0032742)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0032742)

Not Available

Nutrient (HMDB: HMDB0032742)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	175 - 177 °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	11.4 g/L	ALOGPS
logP	-0.92	ALOGPS
logP	-1.7	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	138.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	79.93 m³·mol⁻¹	ChemAxon
Polarizability	34.01 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]+	181.182	31661259
DarkChem	[M-H]-	176.806	31661259
DeepCCS	[M+H]+	183.393	30932474
DeepCCS	[M-H]-	181.035	30932474
DeepCCS	[M-2H]-	214.699	30932474
DeepCCS	[M+Na]+	190.044	30932474
AllCCS	[M+H]+	181.0	32859911
AllCCS	[M+H-H2O]+	178.0	32859911
AllCCS	[M+NH4]+	183.7	32859911
AllCCS	[M+Na]+	184.5	32859911
AllCCS	[M-H]-	178.1	32859911
AllCCS	[M+Na-2H]-	178.4	32859911
AllCCS	[M+HCOO]-	178.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Di-O-methylcrenatin	COC1=CC(CO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	3670.9	Standard polar	33892256
Di-O-methylcrenatin	COC1=CC(CO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	2986.6	Standard non polar	33892256
Di-O-methylcrenatin	COC1=CC(CO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	3060.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Di-O-methylcrenatin,1TMS,isomer #1	COC1=CC(CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	2956.0	Semi standard non polar	33892256
Di-O-methylcrenatin,1TMS,isomer #2	COC1=CC(CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2887.3	Semi standard non polar	33892256
Di-O-methylcrenatin,1TMS,isomer #3	COC1=CC(CO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2883.1	Semi standard non polar	33892256
Di-O-methylcrenatin,1TMS,isomer #4	COC1=CC(CO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2872.1	Semi standard non polar	33892256
Di-O-methylcrenatin,1TMS,isomer #5	COC1=CC(CO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2886.6	Semi standard non polar	33892256
Di-O-methylcrenatin,2TMS,isomer #1	COC1=CC(CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2853.3	Semi standard non polar	33892256
Di-O-methylcrenatin,2TMS,isomer #10	COC1=CC(CO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2816.6	Semi standard non polar	33892256
Di-O-methylcrenatin,2TMS,isomer #2	COC1=CC(CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2846.9	Semi standard non polar	33892256
Di-O-methylcrenatin,2TMS,isomer #3	COC1=CC(CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2857.8	Semi standard non polar	33892256
Di-O-methylcrenatin,2TMS,isomer #4	COC1=CC(CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2855.2	Semi standard non polar	33892256
Di-O-methylcrenatin,2TMS,isomer #5	COC1=CC(CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2836.3	Semi standard non polar	33892256
Di-O-methylcrenatin,2TMS,isomer #6	COC1=CC(CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2823.9	Semi standard non polar	33892256
Di-O-methylcrenatin,2TMS,isomer #7	COC1=CC(CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2839.1	Semi standard non polar	33892256
Di-O-methylcrenatin,2TMS,isomer #8	COC1=CC(CO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2812.2	Semi standard non polar	33892256
Di-O-methylcrenatin,2TMS,isomer #9	COC1=CC(CO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2799.7	Semi standard non polar	33892256
Di-O-methylcrenatin,3TMS,isomer #1	COC1=CC(CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2804.0	Semi standard non polar	33892256
Di-O-methylcrenatin,3TMS,isomer #10	COC1=CC(CO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2794.6	Semi standard non polar	33892256
Di-O-methylcrenatin,3TMS,isomer #2	COC1=CC(CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2790.5	Semi standard non polar	33892256
Di-O-methylcrenatin,3TMS,isomer #3	COC1=CC(CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2798.3	Semi standard non polar	33892256
Di-O-methylcrenatin,3TMS,isomer #4	COC1=CC(CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2800.2	Semi standard non polar	33892256
Di-O-methylcrenatin,3TMS,isomer #5	COC1=CC(CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2803.8	Semi standard non polar	33892256
Di-O-methylcrenatin,3TMS,isomer #6	COC1=CC(CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2793.5	Semi standard non polar	33892256
Di-O-methylcrenatin,3TMS,isomer #7	COC1=CC(CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2801.6	Semi standard non polar	33892256
Di-O-methylcrenatin,3TMS,isomer #8	COC1=CC(CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2825.4	Semi standard non polar	33892256
Di-O-methylcrenatin,3TMS,isomer #9	COC1=CC(CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2792.7	Semi standard non polar	33892256
Di-O-methylcrenatin,4TMS,isomer #1	COC1=CC(CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2763.9	Semi standard non polar	33892256
Di-O-methylcrenatin,4TMS,isomer #2	COC1=CC(CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2798.9	Semi standard non polar	33892256
Di-O-methylcrenatin,4TMS,isomer #3	COC1=CC(CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2750.5	Semi standard non polar	33892256
Di-O-methylcrenatin,4TMS,isomer #4	COC1=CC(CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2749.3	Semi standard non polar	33892256
Di-O-methylcrenatin,4TMS,isomer #5	COC1=CC(CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2805.1	Semi standard non polar	33892256
Di-O-methylcrenatin,5TMS,isomer #1	COC1=CC(CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2793.7	Semi standard non polar	33892256
Di-O-methylcrenatin,1TBDMS,isomer #1	COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	3181.2	Semi standard non polar	33892256
Di-O-methylcrenatin,1TBDMS,isomer #2	COC1=CC(CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3139.9	Semi standard non polar	33892256
Di-O-methylcrenatin,1TBDMS,isomer #3	COC1=CC(CO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3169.9	Semi standard non polar	33892256
Di-O-methylcrenatin,1TBDMS,isomer #4	COC1=CC(CO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3156.6	Semi standard non polar	33892256
Di-O-methylcrenatin,1TBDMS,isomer #5	COC1=CC(CO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3164.7	Semi standard non polar	33892256
Di-O-methylcrenatin,2TBDMS,isomer #1	COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3296.3	Semi standard non polar	33892256
Di-O-methylcrenatin,2TBDMS,isomer #10	COC1=CC(CO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3333.7	Semi standard non polar	33892256
Di-O-methylcrenatin,2TBDMS,isomer #2	COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3336.8	Semi standard non polar	33892256
Di-O-methylcrenatin,2TBDMS,isomer #3	COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3336.3	Semi standard non polar	33892256
Di-O-methylcrenatin,2TBDMS,isomer #4	COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3336.9	Semi standard non polar	33892256
Di-O-methylcrenatin,2TBDMS,isomer #5	COC1=CC(CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3315.9	Semi standard non polar	33892256
Di-O-methylcrenatin,2TBDMS,isomer #6	COC1=CC(CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3296.4	Semi standard non polar	33892256
Di-O-methylcrenatin,2TBDMS,isomer #7	COC1=CC(CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3312.8	Semi standard non polar	33892256
Di-O-methylcrenatin,2TBDMS,isomer #8	COC1=CC(CO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3324.8	Semi standard non polar	33892256
Di-O-methylcrenatin,2TBDMS,isomer #9	COC1=CC(CO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3326.8	Semi standard non polar	33892256
Di-O-methylcrenatin,3TBDMS,isomer #1	COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3474.2	Semi standard non polar	33892256
Di-O-methylcrenatin,3TBDMS,isomer #10	COC1=CC(CO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3467.6	Semi standard non polar	33892256
Di-O-methylcrenatin,3TBDMS,isomer #2	COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3487.2	Semi standard non polar	33892256
Di-O-methylcrenatin,3TBDMS,isomer #3	COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3465.5	Semi standard non polar	33892256
Di-O-methylcrenatin,3TBDMS,isomer #4	COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3489.4	Semi standard non polar	33892256
Di-O-methylcrenatin,3TBDMS,isomer #5	COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3492.7	Semi standard non polar	33892256
Di-O-methylcrenatin,3TBDMS,isomer #6	COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3500.7	Semi standard non polar	33892256
Di-O-methylcrenatin,3TBDMS,isomer #7	COC1=CC(CO)=CC(OC)=C1OC1OC(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)C1O	3485.2	Semi standard non polar	33892256
Di-O-methylcrenatin,3TBDMS,isomer #8	COC1=CC(CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3529.0	Semi standard non polar	33892256
Di-O-methylcrenatin,3TBDMS,isomer #9	COC1=CC(CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3467.8	Semi standard non polar	33892256
Di-O-methylcrenatin,4TBDMS,isomer #1	COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(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)C1O	3678.7	Semi standard non polar	33892256
Di-O-methylcrenatin,4TBDMS,isomer #2	COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3724.7	Semi standard non polar	33892256
Di-O-methylcrenatin,4TBDMS,isomer #3	COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3659.1	Semi standard non polar	33892256
Di-O-methylcrenatin,4TBDMS,isomer #4	COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3636.5	Semi standard non polar	33892256
Di-O-methylcrenatin,4TBDMS,isomer #5	COC1=CC(CO)=CC(OC)=C1OC1OC(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)C1O[Si](C)(C)C(C)(C)C	3708.8	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 - Di-O-methylcrenatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05dr-9456000000-ff3ca177a158fcea2ce7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Di-O-methylcrenatin GC-MS (4 TMS) - 70eV, Positive	splash10-01b9-1262059000-7b34f6f0f47f79b68342	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Di-O-methylcrenatin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Di-O-methylcrenatin 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 - Di-O-methylcrenatin 10V, Positive-QTOF	splash10-00n1-0907000000-8caa34a0b873037c4ce2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Di-O-methylcrenatin 20V, Positive-QTOF	splash10-014i-0901000000-5c8368b92cd3f994da52	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Di-O-methylcrenatin 40V, Positive-QTOF	splash10-014i-1900000000-c5c2c743e84e2e862adf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Di-O-methylcrenatin 10V, Negative-QTOF	splash10-000t-1719000000-a36711fc2d9e843433c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Di-O-methylcrenatin 20V, Negative-QTOF	splash10-0159-0901000000-2e71531f84845f73195e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Di-O-methylcrenatin 40V, Negative-QTOF	splash10-0gc0-3900000000-9e813fa2af696ed9e839	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Di-O-methylcrenatin 10V, Negative-QTOF	splash10-0002-0009000000-3470422423c0b4b393ea	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Di-O-methylcrenatin 20V, Negative-QTOF	splash10-052k-4977000000-0f3da64bd885e5c768e0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Di-O-methylcrenatin 40V, Negative-QTOF	splash10-0i00-3910000000-c53c927935b68d92c091	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Di-O-methylcrenatin 10V, Positive-QTOF	splash10-00kk-0903000000-bf784e511bee912a25f6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Di-O-methylcrenatin 20V, Positive-QTOF	splash10-0fr2-0904000000-df0df95b85ca0b5373e0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Di-O-methylcrenatin 40V, Positive-QTOF	splash10-006w-8950000000-3c7241bfd71c4e6710fa	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB010704

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13965334

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 Di-O-methylcrenatin (HMDB0032742)

MOL for HMDB0032742 (Di-O-methylcrenatin)

3D MOL for HMDB0032742 (Di-O-methylcrenatin)

3D SDF for HMDB0032742 (Di-O-methylcrenatin)

3D-SDF for HMDB0032742 (Di-O-methylcrenatin)

PDB for HMDB0032742 (Di-O-methylcrenatin)

3D PDB for HMDB0032742 (Di-O-methylcrenatin)

SMILES for HMDB0032742 (Di-O-methylcrenatin)

INCHI for HMDB0032742 (Di-O-methylcrenatin)

Structure for HMDB0032742 (Di-O-methylcrenatin)

3D Structure for HMDB0032742 (Di-O-methylcrenatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra