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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:48:57 UTC

Update Date

2022-03-07 02:56:11 UTC

HMDB ID

HMDB0039385

Secondary Accession Numbers

HMDB39385

Metabolite Identification

Common Name

3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside

Description

3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a small amount of articles have been published on 3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside.

Structure

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

HMDB0039385
     RDKit          3D
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside
 47 48  0  0  0  0  0  0  0  0999 V2000
   -3.9586   -2.6315    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875   -2.0075    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225   -2.8290   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -0.5802   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769   -0.0179   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8873    1.3020   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591    2.0892   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    3.5283   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450    3.6849   -2.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648    1.5512   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745    0.2263   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120   -0.3532    0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475    0.2225    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   -0.5246   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    0.1884   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985   -0.6329   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972    0.0491   -1.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487    0.4867    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571    1.8628    1.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699    0.0171    2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -1.3003    2.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    0.1570    1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756   -0.9475    2.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349   -3.6784    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123   -2.1129    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -2.5815   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -2.0793    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356   -2.8882   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -3.8663   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377   -2.4992   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7063   -0.6017   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005    1.7771   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625    3.8866   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    4.1091   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053    4.5156   -2.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    2.2110   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770    1.2900    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529    1.1270   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -0.8342   -2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1887   -1.6028   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469   -0.5931   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6781    0.0276    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189    2.1427    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846    0.6536    2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991   -1.2625    2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153    1.0586    2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.7397    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11  4  1  0
 22 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
M  END


  Mrv0541 05061311042D          

 23 24  0  0  0  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    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
    2.8579    3.3000    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    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
   -0.7145    1.2375    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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 11  1  0  0  0  0
 22 16  1  0  0  0  0
 23 12  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039385

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C(CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O7/c1-8(2)10-4-3-9(6-17)5-11(10)22-16-15(21)14(20)13(19)12(7-18)23-16/h3-5,8,12-21H,6-7H2,1-2H3

> <INCHI_KEY>
IILRAPUPZQMHJL-UHFFFAOYSA-N

> <FORMULA>
C16H24O7

> <MOLECULAR_WEIGHT>
328.3576

> <EXACT_MASS>
328.152203122

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
33.926356995995434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-0.12072821566666615

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.189511342096292

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199381571965654

> <JCHEM_PKA_STRONGEST_BASIC>
-2.814319165040664

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
81.19

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.91e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039385
     RDKit          3D
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside
 47 48  0  0  0  0  0  0  0  0999 V2000
   -3.9586   -2.6315    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875   -2.0075    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225   -2.8290   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -0.5802   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769   -0.0179   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8873    1.3020   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591    2.0892   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    3.5283   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450    3.6849   -2.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648    1.5512   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745    0.2263   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120   -0.3532    0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475    0.2225    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   -0.5246   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    0.1884   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985   -0.6329   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972    0.0491   -1.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487    0.4867    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571    1.8628    1.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699    0.0171    2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -1.3003    2.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    0.1570    1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756   -0.9475    2.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349   -3.6784    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123   -2.1129    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -2.5815   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -2.0793    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356   -2.8882   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -3.8663   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377   -2.4992   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7063   -0.6017   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005    1.7771   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625    3.8866   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    4.1091   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053    4.5156   -2.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    2.2110   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770    1.2900    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529    1.1270   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -0.8342   -2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1887   -1.6028   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469   -0.5931   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6781    0.0276    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189    2.1427    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846    0.6536    2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991   -1.2625    2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153    1.0586    2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.7397    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11  4  1  0
 22 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   4.620   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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334   2.310   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       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    4    9                                                       
CONECT    4    3   10                                                       
CONECT    5    9   11                                                       
CONECT    6    9   17                                                       
CONECT    7   12   18                                                       
CONECT    8    1    2   10                                                  
CONECT    9    3    5    6                                                  
CONECT   10    4    8   11                                                  
CONECT   11    5   10   22                                                  
CONECT   12    7   13   23                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   22   23                                                  
CONECT   17    6                                                            
CONECT   18    7                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   11   16                                                       
CONECT   23   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0039385
HETATM    1  C1  UNL     1      -3.959  -2.632   0.160  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.587  -2.007   0.269  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.622  -2.829  -0.538  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.592  -0.580  -0.092  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.777  -0.018  -0.506  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.887   1.302  -0.866  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.759   2.089  -0.808  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.812   3.528  -1.185  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.545   3.685  -2.530  1.00  0.00           O  
HETATM   10  C9  UNL     1      -1.565   1.551  -0.397  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.475   0.226  -0.040  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.312  -0.353   0.374  1.00  0.00           O  
HETATM   13  C11 UNL     1       0.948   0.223   0.515  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.873  -0.525  -0.239  1.00  0.00           O  
HETATM   15  C12 UNL     1       3.036   0.188  -0.403  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.998  -0.633  -1.269  1.00  0.00           C  
HETATM   17  O4  UNL     1       5.197   0.049  -1.464  1.00  0.00           O  
HETATM   18  C14 UNL     1       3.649   0.487   0.921  1.00  0.00           C  
HETATM   19  O5  UNL     1       3.857   1.863   1.019  1.00  0.00           O  
HETATM   20  C15 UNL     1       2.870   0.017   2.102  1.00  0.00           C  
HETATM   21  O6  UNL     1       3.235  -1.300   2.461  1.00  0.00           O  
HETATM   22  C16 UNL     1       1.392   0.157   1.961  1.00  0.00           C  
HETATM   23  O7  UNL     1       0.776  -0.948   2.547  1.00  0.00           O  
HETATM   24  H1  UNL     1      -3.935  -3.678   0.514  1.00  0.00           H  
HETATM   25  H2  UNL     1      -4.712  -2.113   0.796  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.334  -2.581  -0.899  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.278  -2.079   1.333  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.636  -2.888  -0.038  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.017  -3.866  -0.571  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.538  -2.499  -1.594  1.00  0.00           H  
HETATM   31  H8  UNL     1      -4.706  -0.602  -0.571  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.800   1.777  -1.196  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.862   3.887  -1.026  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.098   4.109  -0.594  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.005   4.516  -2.655  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.704   2.211  -0.368  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.977   1.290   0.228  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.853   1.127  -0.992  1.00  0.00           H  
HETATM   39  H16 UNL     1       3.573  -0.834  -2.259  1.00  0.00           H  
HETATM   40  H17 UNL     1       4.189  -1.603  -0.777  1.00  0.00           H  
HETATM   41  H18 UNL     1       5.947  -0.593  -1.329  1.00  0.00           H  
HETATM   42  H19 UNL     1       4.678   0.028   0.981  1.00  0.00           H  
HETATM   43  H20 UNL     1       4.719   2.143   0.650  1.00  0.00           H  
HETATM   44  H21 UNL     1       3.185   0.654   2.980  1.00  0.00           H  
HETATM   45  H22 UNL     1       4.199  -1.262   2.739  1.00  0.00           H  
HETATM   46  H23 UNL     1       1.015   1.059   2.511  1.00  0.00           H  
HETATM   47  H24 UNL     1       1.356  -1.740   2.400  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4   27
CONECT    3   28   29   30
CONECT    4    5    5   11
CONECT    5    6   31
CONECT    6    7    7   32
CONECT    7    8   10
CONECT    8    9   33   34
CONECT    9   35
CONECT   10   11   11   36
CONECT   11   12
CONECT   12   13
CONECT   13   14   22   37
CONECT   14   15
CONECT   15   16   18   38
CONECT   16   17   39   40
CONECT   17   41
CONECT   18   19   20   42
CONECT   19   43
CONECT   20   21   22   44
CONECT   21   45
CONECT   22   23   46
CONECT   23   47
END

HMDB0039385
     RDKit          3D
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside
 47 48  0  0  0  0  0  0  0  0999 V2000
   -3.9586   -2.6315    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875   -2.0075    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225   -2.8290   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -0.5802   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769   -0.0179   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8873    1.3020   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591    2.0892   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    3.5283   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450    3.6849   -2.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648    1.5512   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745    0.2263   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120   -0.3532    0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475    0.2225    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   -0.5246   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    0.1884   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985   -0.6329   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972    0.0491   -1.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487    0.4867    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571    1.8628    1.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699    0.0171    2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -1.3003    2.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    0.1570    1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756   -0.9475    2.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349   -3.6784    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123   -2.1129    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -2.5815   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -2.0793    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356   -2.8882   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -3.8663   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377   -2.4992   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7063   -0.6017   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005    1.7771   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625    3.8866   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    4.1091   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053    4.5156   -2.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    2.2110   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770    1.2900    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529    1.1270   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -0.8342   -2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1887   -1.6028   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469   -0.5931   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6781    0.0276    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189    2.1427    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846    0.6536    2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991   -1.2625    2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153    1.0586    2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.7397    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11  4  1  0
 22 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₄O₇

Average Molecular Weight

328.3576

Monoisotopic Molecular Weight

328.152203122

IUPAC Name

2-(hydroxymethyl)-6-[5-(hydroxymethyl)-2-(propan-2-yl)phenoxy]oxane-3,4,5-triol

Traditional Name

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

CAS Registry Number

359875-75-5

SMILES

CC(C)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C(CO)C=C1

InChI Identifier

InChI=1S/C16H24O7/c1-8(2)10-4-3-9(6-17)5-11(10)22-16-15(21)14(20)13(19)12(7-18)23-16/h3-5,8,12-21H,6-7H2,1-2H3

InChI Key

IILRAPUPZQMHJL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Cumene
Phenylpropane
Phenoxy compound
Benzyl alcohol
Phenol ether
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Aromatic alcohol
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039385)

Source

Endogenous

Endogenous (HMDB: HMDB0039385)

Animal

Animal (HMDB: HMDB0039385)

Exogenous

Food

Food (HMDB: HMDB0039385)

Exogenous (HMDB: HMDB0039385)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039385)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039385)

Lipid metabolism pathway (HMDB: HMDB0039385)

Cellular process

Cell signaling (HMDB: HMDB0039385)

Biochemical process

Lipid transport (HMDB: HMDB0039385)

Role

Biological role

Energy source (HMDB: HMDB0039385)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039385)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.91 g/L	ALOGPS
logP	-0.02	ALOGPS
logP	-0.12	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	81.19 m³·mol⁻¹	ChemAxon
Polarizability	33.93 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	178.615	31661259
DarkChem	[M-H]-	174.899	31661259
DeepCCS	[M+H]+	183.216	30932474
DeepCCS	[M-H]-	180.858	30932474
DeepCCS	[M-2H]-	213.744	30932474
DeepCCS	[M+Na]+	189.309	30932474
AllCCS	[M+H]+	178.7	32859911
AllCCS	[M+H-H2O]+	175.6	32859911
AllCCS	[M+NH4]+	181.5	32859911
AllCCS	[M+Na]+	182.3	32859911
AllCCS	[M-H]-	176.6	32859911
AllCCS	[M+Na-2H]-	176.9	32859911
AllCCS	[M+HCOO]-	177.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside	CC(C)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C(CO)C=C1	3322.8	Standard polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside	CC(C)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C(CO)C=C1	2822.9	Standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside	CC(C)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C(CO)C=C1	2808.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,1TMS,isomer #1	CC(C)C1=CC=C(CO)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2733.4	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,1TMS,isomer #2	CC(C)C1=CC=C(CO)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2715.6	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,1TMS,isomer #3	CC(C)C1=CC=C(CO)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2705.4	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,1TMS,isomer #4	CC(C)C1=CC=C(CO)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2716.2	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,1TMS,isomer #5	CC(C)C1=CC=C(CO[Si](C)(C)C)C=C1OC1OC(CO)C(O)C(O)C1O	2765.2	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,2TMS,isomer #1	CC(C)C1=CC=C(CO[Si](C)(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2684.2	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,2TMS,isomer #10	CC(C)C1=CC=C(CO[Si](C)(C)C)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2668.9	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,2TMS,isomer #2	CC(C)C1=CC=C(CO)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2666.2	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,2TMS,isomer #3	CC(C)C1=CC=C(CO)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2663.9	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,2TMS,isomer #4	CC(C)C1=CC=C(CO)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2668.5	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,2TMS,isomer #5	CC(C)C1=CC=C(CO[Si](C)(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2665.8	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,2TMS,isomer #6	CC(C)C1=CC=C(CO)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2634.6	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,2TMS,isomer #7	CC(C)C1=CC=C(CO)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2634.1	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,2TMS,isomer #8	CC(C)C1=CC=C(CO[Si](C)(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2650.0	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,2TMS,isomer #9	CC(C)C1=CC=C(CO)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2657.7	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,3TMS,isomer #1	CC(C)C1=CC=C(CO[Si](C)(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2619.0	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,3TMS,isomer #10	CC(C)C1=CC=C(CO[Si](C)(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2613.3	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,3TMS,isomer #2	CC(C)C1=CC=C(CO[Si](C)(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2605.3	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,3TMS,isomer #3	CC(C)C1=CC=C(CO[Si](C)(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2629.4	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,3TMS,isomer #4	CC(C)C1=CC=C(CO)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2633.5	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,3TMS,isomer #5	CC(C)C1=CC=C(CO)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2672.5	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,3TMS,isomer #6	CC(C)C1=CC=C(CO)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2647.0	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,3TMS,isomer #7	CC(C)C1=CC=C(CO[Si](C)(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2595.3	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,3TMS,isomer #8	CC(C)C1=CC=C(CO[Si](C)(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2615.1	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,3TMS,isomer #9	CC(C)C1=CC=C(CO)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2635.1	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,4TMS,isomer #1	CC(C)C1=CC=C(CO[Si](C)(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2626.9	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,4TMS,isomer #2	CC(C)C1=CC=C(CO[Si](C)(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2663.9	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,4TMS,isomer #3	CC(C)C1=CC=C(CO[Si](C)(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2636.8	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,4TMS,isomer #4	CC(C)C1=CC=C(CO)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2681.3	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,4TMS,isomer #5	CC(C)C1=CC=C(CO[Si](C)(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2616.7	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,5TMS,isomer #1	CC(C)C1=CC=C(CO[Si](C)(C)C)C=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2694.5	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,1TBDMS,isomer #1	CC(C)C1=CC=C(CO)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2950.8	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,1TBDMS,isomer #2	CC(C)C1=CC=C(CO)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2963.7	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,1TBDMS,isomer #3	CC(C)C1=CC=C(CO)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2951.3	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,1TBDMS,isomer #4	CC(C)C1=CC=C(CO)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2965.8	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,1TBDMS,isomer #5	CC(C)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO)C(O)C(O)C1O	2961.7	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,2TBDMS,isomer #1	CC(C)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3121.0	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,2TBDMS,isomer #10	CC(C)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3133.8	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,2TBDMS,isomer #2	CC(C)C1=CC=C(CO)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3138.6	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,2TBDMS,isomer #3	CC(C)C1=CC=C(CO)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3119.4	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,2TBDMS,isomer #4	CC(C)C1=CC=C(CO)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3136.9	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,2TBDMS,isomer #5	CC(C)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3132.5	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,2TBDMS,isomer #6	CC(C)C1=CC=C(CO)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3136.0	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,2TBDMS,isomer #7	CC(C)C1=CC=C(CO)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3150.4	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,2TBDMS,isomer #8	CC(C)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3114.1	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,2TBDMS,isomer #9	CC(C)C1=CC=C(CO)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3157.8	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,3TBDMS,isomer #1	CC(C)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3323.0	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,3TBDMS,isomer #10	CC(C)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3324.6	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,3TBDMS,isomer #2	CC(C)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3315.6	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,3TBDMS,isomer #3	CC(C)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3315.2	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,3TBDMS,isomer #4	CC(C)C1=CC=C(CO)C=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	3330.2	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,3TBDMS,isomer #5	CC(C)C1=CC=C(CO)C=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	3367.3	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,3TBDMS,isomer #6	CC(C)C1=CC=C(CO)C=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	3333.1	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,3TBDMS,isomer #7	CC(C)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3304.7	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,3TBDMS,isomer #8	CC(C)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3317.0	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,3TBDMS,isomer #9	CC(C)C1=CC=C(CO)C=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	3321.9	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,4TBDMS,isomer #1	CC(C)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=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	3536.6	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,4TBDMS,isomer #2	CC(C)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=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	3592.9	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,4TBDMS,isomer #3	CC(C)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=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	3536.6	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,4TBDMS,isomer #4	CC(C)C1=CC=C(CO)C=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	3559.9	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,4TBDMS,isomer #5	CC(C)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=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	3500.4	Semi standard non polar	33892256
3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside,5TBDMS,isomer #1	CC(C)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=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	3736.0	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-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9484000000-1ff9deed5ca731bc42e2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside GC-MS (5 TMS) - 70eV, Positive	splash10-00di-0010019000-085945af18183feec8c5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-isopropylbenzyl alcohol 3-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-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside 10V, Positive-QTOF	splash10-02vj-0916000000-e779656bbd029c9e0eb1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside 20V, Positive-QTOF	splash10-0002-0900000000-d7ef4c137a54616de0e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside 40V, Positive-QTOF	splash10-0002-1900000000-1e42bfc35e096da3df4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside 10V, Negative-QTOF	splash10-00or-1829000000-d1fbff46740bea7845de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside 20V, Negative-QTOF	splash10-014j-0911000000-41b9578d849208af2a72	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside 40V, Negative-QTOF	splash10-014s-2900000000-6caef4b750c79d9ed792	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside 10V, Negative-QTOF	splash10-004i-0219000000-8effc2af40c2d5c69934	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside 20V, Negative-QTOF	splash10-00nb-1922000000-75b9e5274bf416711fc1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside 40V, Negative-QTOF	splash10-00lr-1900000000-b37275816ef12aa9a060	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside 10V, Positive-QTOF	splash10-0fb9-0902000000-76d2662ef22fdbcdf3b7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside 20V, Positive-QTOF	splash10-00kk-0911000000-f59587608b31215d2a29	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside 40V, Positive-QTOF	splash10-02bb-4910000000-fe3a62e02e5677ca0796	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)	2021-09-24	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
Membrane

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

FDB018955

KNApSAcK ID

C00050756

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

85300726

PDB ID

Not Available

ChEBI ID

175188

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside (HMDB0039385)

MOL for HMDB0039385 (3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside)

3D MOL for HMDB0039385 (3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside)

3D SDF for HMDB0039385 (3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside)

3D-SDF for HMDB0039385 (3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside)

PDB for HMDB0039385 (3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside)

3D PDB for HMDB0039385 (3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside)

SMILES for HMDB0039385 (3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside)

INCHI for HMDB0039385 (3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside)

Structure for HMDB0039385 (3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside)

3D Structure for HMDB0039385 (3-Hydroxy-4-isopropylbenzyl alcohol 3-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra