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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:52:59 UTC

Update Date

2022-03-07 02:56:34 UTC

HMDB ID

HMDB0040353

Secondary Accession Numbers

HMDB40353

Metabolite Identification

Common Name

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

Description

2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside has been detected, but not quantified in, alcoholic beverages. This could make 2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside.

Structure

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

  Mrv0541 05061311472D          

 29 30  0  0  0  0            999 V2000
    0.0000    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
   -2.1434    2.0625    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
   -3.5724    2.0625    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
    5.7158    3.3000    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    2.4750    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
    0.0000    3.3000    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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    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
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  6  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26  1  1  0  0  0  0
 26 14  1  0  0  0  0
 27 10  1  0  0  0  0
 27 19  1  0  0  0  0
 28 12  1  0  0  0  0
 28 13  1  0  0  0  0
 29 15  1  0  0  0  0
 29 19  1  0  0  0  0
M  END

HMDB0040353
     RDKit          3D
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside
 59 60  0  0  0  0  0  0  0  0999 V2000
    3.2943   -2.1719   -3.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   -1.2760   -2.8803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -0.4305   -1.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -0.4743   -1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8335    0.3620   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    0.3129   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4705   -0.6846    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851   -2.0389    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1597   -2.9905    1.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690    1.2164    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    1.2903   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973    0.4548   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875    0.4442   -1.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    1.1986   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624    2.0558   -2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.9017   -2.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    0.3552   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    1.1511   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075    0.4181    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242    0.8193    1.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6259    0.3382    2.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117   -0.4424    3.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -1.4993    3.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4190   -0.6238    1.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5427   -1.0730    2.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8966    0.1289    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7297    1.1920    0.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812    0.7066   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692    2.0946   -0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -2.9373   -4.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153   -1.6661   -4.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563   -2.7384   -2.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794   -1.1576   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6041    1.3180    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321    0.0235   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4960   -0.7142    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -0.3735    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4505   -2.3927   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751   -2.0303    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1053   -2.4730    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767    1.8709    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988    1.9979    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    1.8915   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612    2.7012   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306    1.4330   -3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    3.4490   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029   -0.1761    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -0.4174   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229   -0.6468    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3133    1.1747    2.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1392   -0.8629    4.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750    0.2112    4.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374   -2.2878    3.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7902   -1.4646    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9330   -1.7948    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4906   -0.5317   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8706    1.7629    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847    0.2351   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    2.5646    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 12  3  1  0
 28 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
M  END

  Mrv0541 05061311472D          

 29 30  0  0  0  0            999 V2000
    0.0000    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
   -2.1434    2.0625    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
   -3.5724    2.0625    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
    5.7158    3.3000    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    2.4750    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
    0.0000    3.3000    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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    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
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  6  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26  1  1  0  0  0  0
 26 14  1  0  0  0  0
 27 10  1  0  0  0  0
 27 19  1  0  0  0  0
 28 12  1  0  0  0  0
 28 13  1  0  0  0  0
 29 15  1  0  0  0  0
 29 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040353

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC(CO)COC2OC(CO)C(O)C(O)C2O)C=CC(CCCO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O10/c1-26-14-7-11(3-2-6-20)4-5-13(14)28-12(8-21)10-27-19-18(25)17(24)16(23)15(9-22)29-19/h4-5,7,12,15-25H,2-3,6,8-10H2,1H3

> <INCHI_KEY>
LRRKTNFBBSNZEN-UHFFFAOYSA-N

> <FORMULA>
C19H30O10

> <MOLECULAR_WEIGHT>
418.4355

> <EXACT_MASS>
418.18389718

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.7649459084205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-1.4674892123333318

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.183813369221838

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208945658311253

> <JCHEM_PKA_STRONGEST_BASIC>
-2.377415996735257

> <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998

> <JCHEM_REFRACTIVITY>
99.82439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040353
     RDKit          3D
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside
 59 60  0  0  0  0  0  0  0  0999 V2000
    3.2943   -2.1719   -3.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   -1.2760   -2.8803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -0.4305   -1.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -0.4743   -1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8335    0.3620   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    0.3129   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4705   -0.6846    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851   -2.0389    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1597   -2.9905    1.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690    1.2164    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    1.2903   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973    0.4548   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875    0.4442   -1.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    1.1986   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624    2.0558   -2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.9017   -2.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    0.3552   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    1.1511   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075    0.4181    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242    0.8193    1.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6259    0.3382    2.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117   -0.4424    3.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -1.4993    3.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4190   -0.6238    1.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5427   -1.0730    2.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8966    0.1289    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7297    1.1920    0.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812    0.7066   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692    2.0946   -0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -2.9373   -4.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153   -1.6661   -4.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563   -2.7384   -2.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794   -1.1576   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6041    1.3180    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321    0.0235   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4960   -0.7142    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -0.3735    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4505   -2.3927   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751   -2.0303    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1053   -2.4730    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767    1.8709    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988    1.9979    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    1.8915   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612    2.7012   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306    1.4330   -3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    3.4490   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029   -0.1761    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -0.4174   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229   -0.6468    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3133    1.1747    2.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1392   -0.8629    4.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750    0.2112    4.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374   -2.2878    3.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7902   -1.4646    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9330   -1.7948    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4906   -0.5317   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8706    1.7629    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847    0.2351   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    2.5646    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 12  3  1  0
 28 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  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       0.000   9.240   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      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   6.160   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   4.620   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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.002   4.620   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      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
CONECT    1   26                                                            
CONECT    2    3    6                                                       
CONECT    3    2   11                                                       
CONECT    4    5   11                                                       
CONECT    5    4   13                                                       
CONECT    6    2   20                                                       
CONECT    7   11   14                                                       
CONECT    8   12   21                                                       
CONECT    9   15   22                                                       
CONECT   10   12   27                                                       
CONECT   11    3    4    7                                                  
CONECT   12    8   10   28                                                  
CONECT   13    5   14   28                                                  
CONECT   14    7   13   26                                                  
CONECT   15    9   16   29                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   27   29                                                  
CONECT   20    6                                                            
CONECT   21    8                                                            
CONECT   22    9                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26    1   14                                                       
CONECT   27   10   19                                                       
CONECT   28   12   13                                                       
CONECT   29   15   19                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0040353
HETATM    1  C1  UNL     1       3.294  -2.172  -3.552  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.433  -1.276  -2.880  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.947  -0.430  -1.905  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.289  -0.474  -1.603  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.833   0.362  -0.628  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.282   0.313  -0.303  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.471  -0.685   0.814  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.985  -2.039   0.349  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.160  -2.991   1.382  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.969   1.216   0.001  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.603   1.290  -0.277  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.097   0.455  -1.241  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.788   0.444  -1.589  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.272   1.199  -1.111  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.862   2.056  -2.227  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.128   2.902  -2.706  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.358   0.355  -0.470  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.403   1.151  -0.003  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.408   0.418   0.583  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.524   0.819   1.903  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.626   0.338   2.565  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.212  -0.442   3.816  1.00  0.00           C  
HETATM   23  O7  UNL     1      -3.405  -1.499   3.342  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.419  -0.624   1.712  1.00  0.00           C  
HETATM   25  O8  UNL     1      -6.543  -1.073   2.412  1.00  0.00           O  
HETATM   26  C18 UNL     1      -5.897   0.129   0.486  1.00  0.00           C  
HETATM   27  O9  UNL     1      -6.730   1.192   0.845  1.00  0.00           O  
HETATM   28  C19 UNL     1      -4.681   0.707  -0.191  1.00  0.00           C  
HETATM   29  O10 UNL     1      -4.769   2.095  -0.302  1.00  0.00           O  
HETATM   30  H1  UNL     1       2.618  -2.937  -4.028  1.00  0.00           H  
HETATM   31  H2  UNL     1       3.915  -1.666  -4.330  1.00  0.00           H  
HETATM   32  H3  UNL     1       3.956  -2.738  -2.885  1.00  0.00           H  
HETATM   33  H4  UNL     1       4.979  -1.158  -2.106  1.00  0.00           H  
HETATM   34  H5  UNL     1       6.604   1.318   0.054  1.00  0.00           H  
HETATM   35  H6  UNL     1       6.832   0.023  -1.219  1.00  0.00           H  
HETATM   36  H7  UNL     1       7.496  -0.714   1.196  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.740  -0.373   1.619  1.00  0.00           H  
HETATM   38  H9  UNL     1       6.450  -2.393  -0.571  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.875  -2.030   0.190  1.00  0.00           H  
HETATM   40  H11 UNL     1       6.105  -2.473   2.222  1.00  0.00           H  
HETATM   41  H12 UNL     1       4.377   1.871   0.759  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.999   1.998   0.273  1.00  0.00           H  
HETATM   43  H14 UNL     1       0.085   1.891  -0.328  1.00  0.00           H  
HETATM   44  H15 UNL     1      -1.661   2.701  -1.809  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.331   1.433  -3.008  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.439   3.449  -1.957  1.00  0.00           H  
HETATM   47  H18 UNL     1      -0.903  -0.176   0.383  1.00  0.00           H  
HETATM   48  H19 UNL     1      -1.742  -0.417  -1.173  1.00  0.00           H  
HETATM   49  H20 UNL     1      -3.123  -0.647   0.533  1.00  0.00           H  
HETATM   50  H21 UNL     1      -5.313   1.175   2.856  1.00  0.00           H  
HETATM   51  H22 UNL     1      -5.139  -0.863   4.229  1.00  0.00           H  
HETATM   52  H23 UNL     1      -3.675   0.211   4.513  1.00  0.00           H  
HETATM   53  H24 UNL     1      -3.937  -2.288   3.111  1.00  0.00           H  
HETATM   54  H25 UNL     1      -4.790  -1.465   1.373  1.00  0.00           H  
HETATM   55  H26 UNL     1      -6.933  -1.795   1.873  1.00  0.00           H  
HETATM   56  H27 UNL     1      -6.491  -0.532  -0.177  1.00  0.00           H  
HETATM   57  H28 UNL     1      -6.871   1.763   0.053  1.00  0.00           H  
HETATM   58  H29 UNL     1      -4.585   0.235  -1.176  1.00  0.00           H  
HETATM   59  H30 UNL     1      -4.149   2.565   0.312  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   33
CONECT    5    6   10   10
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   40
CONECT   10   11   41
CONECT   11   12   12   42
CONECT   12   13
CONECT   13   14
CONECT   14   15   17   43
CONECT   15   16   44   45
CONECT   16   46
CONECT   17   18   47   48
CONECT   18   19
CONECT   19   20   28   49
CONECT   20   21
CONECT   21   22   24   50
CONECT   22   23   51   52
CONECT   23   53
CONECT   24   25   26   54
CONECT   25   55
CONECT   26   27   28   56
CONECT   27   57
CONECT   28   29   58
CONECT   29   59
END

HMDB0040353
     RDKit          3D
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside
 59 60  0  0  0  0  0  0  0  0999 V2000
    3.2943   -2.1719   -3.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   -1.2760   -2.8803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -0.4305   -1.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -0.4743   -1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8335    0.3620   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    0.3129   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4705   -0.6846    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851   -2.0389    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1597   -2.9905    1.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690    1.2164    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    1.2903   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973    0.4548   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875    0.4442   -1.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    1.1986   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624    2.0558   -2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.9017   -2.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    0.3552   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    1.1511   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075    0.4181    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242    0.8193    1.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6259    0.3382    2.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117   -0.4424    3.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -1.4993    3.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4190   -0.6238    1.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5427   -1.0730    2.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8966    0.1289    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7297    1.1920    0.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812    0.7066   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692    2.0946   -0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -2.9373   -4.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153   -1.6661   -4.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563   -2.7384   -2.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794   -1.1576   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6041    1.3180    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321    0.0235   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4960   -0.7142    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -0.3735    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4505   -2.3927   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751   -2.0303    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1053   -2.4730    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767    1.8709    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988    1.9979    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    1.8915   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612    2.7012   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306    1.4330   -3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    3.4490   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029   -0.1761    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -0.4174   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229   -0.6468    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3133    1.1747    2.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1392   -0.8629    4.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750    0.2112    4.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374   -2.2878    3.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7902   -1.4646    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9330   -1.7948    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4906   -0.5317   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8706    1.7629    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847    0.2351   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    2.5646    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 12  3  1  0
 28 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₃₀O₁₀

Average Molecular Weight

418.4355

Monoisotopic Molecular Weight

418.18389718

IUPAC Name

2-{3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

68340-35-2

SMILES

COC1=C(OC(CO)COC2OC(CO)C(O)C(O)C2O)C=CC(CCCO)=C1

InChI Identifier

InChI=1S/C19H30O10/c1-26-14-7-11(3-2-6-20)4-5-13(14)28-12(8-21)10-27-19-18(25)17(24)16(23)15(9-22)29-19/h4-5,7,12,15-25H,2-3,6,8-10H2,1H3

InChI Key

LRRKTNFBBSNZEN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040353)
Cytoplasm (HMDB: HMDB0040353)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040353)

Source

Exogenous

Exogenous (HMDB: HMDB0040353)

Food

Food (HMDB: HMDB0040353)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040353)

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	2.46 g/L	ALOGPS
logP	-0.81	ALOGPS
logP	-1.5	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	99.82 m³·mol⁻¹	ChemAxon
Polarizability	42.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	194.753	31661259
DarkChem	[M-H]-	187.453	31661259
DeepCCS	[M+H]+	203.801	30932474
DeepCCS	[M-H]-	201.251	30932474
DeepCCS	[M-2H]-	235.658	30932474
DeepCCS	[M+Na]+	211.01	30932474
AllCCS	[M+H]+	198.6	32859911
AllCCS	[M+H-H2O]+	196.4	32859911
AllCCS	[M+NH4]+	200.7	32859911
AllCCS	[M+Na]+	201.3	32859911
AllCCS	[M-H]-	194.0	32859911
AllCCS	[M+Na-2H]-	195.0	32859911
AllCCS	[M+HCOO]-	196.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside	COC1=C(OC(CO)COC2OC(CO)C(O)C(O)C2O)C=CC(CCCO)=C1	3187.9	Standard polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside	COC1=C(OC(CO)COC2OC(CO)C(O)C(O)C2O)C=CC(CCCO)=C1	3641.6	Standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside	COC1=C(OC(CO)COC2OC(CO)C(O)C(O)C2O)C=CC(CCCO)=C1	3521.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,1TMS,isomer #1	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO)C(O)C(O)C1O)CO[Si](C)(C)C	3554.7	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,1TMS,isomer #2	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3540.4	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,1TMS,isomer #3	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3514.0	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,1TMS,isomer #4	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3487.5	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,1TMS,isomer #5	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3504.1	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,1TMS,isomer #6	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(CO)COC1OC(CO)C(O)C(O)C1O	3542.3	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TMS,isomer #1	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(COC1OC(CO)C(O)C(O)C1O)CO[Si](C)(C)C	3418.2	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TMS,isomer #10	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(CO)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3408.0	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TMS,isomer #11	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3438.3	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TMS,isomer #12	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3427.6	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TMS,isomer #13	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(CO)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3384.2	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TMS,isomer #14	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3445.0	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TMS,isomer #15	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(CO)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3398.2	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TMS,isomer #2	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)CO[Si](C)(C)C	3455.7	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TMS,isomer #3	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)CO[Si](C)(C)C	3444.4	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TMS,isomer #4	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)CO[Si](C)(C)C	3416.0	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TMS,isomer #5	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)CO[Si](C)(C)C	3434.6	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TMS,isomer #6	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(CO)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3408.9	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TMS,isomer #7	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3459.4	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TMS,isomer #8	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3431.7	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TMS,isomer #9	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3447.5	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TMS,isomer #1	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)CO[Si](C)(C)C	3308.9	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TMS,isomer #10	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C	3361.8	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TMS,isomer #11	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(CO)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3332.3	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TMS,isomer #12	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(CO)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3300.8	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TMS,isomer #13	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(CO)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3329.7	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TMS,isomer #14	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3382.2	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TMS,isomer #15	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3411.7	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TMS,isomer #16	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3387.3	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TMS,isomer #17	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(CO)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3321.7	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TMS,isomer #18	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(CO)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3338.5	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TMS,isomer #19	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3392.9	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TMS,isomer #2	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)CO[Si](C)(C)C	3321.2	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TMS,isomer #20	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(CO)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3327.2	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TMS,isomer #3	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)CO[Si](C)(C)C	3285.6	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TMS,isomer #4	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)CO[Si](C)(C)C	3315.9	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TMS,isomer #5	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)CO[Si](C)(C)C	3358.3	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TMS,isomer #6	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)CO[Si](C)(C)C	3328.8	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TMS,isomer #7	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)CO[Si](C)(C)C	3359.8	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TMS,isomer #8	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CO[Si](C)(C)C	3356.8	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TMS,isomer #9	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CO[Si](C)(C)C	3371.0	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TMS,isomer #1	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)CO[Si](C)(C)C	3254.1	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TMS,isomer #10	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C	3300.1	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TMS,isomer #11	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(CO)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3264.1	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TMS,isomer #12	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(CO)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3320.1	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TMS,isomer #13	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(CO)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3263.6	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TMS,isomer #14	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3399.2	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TMS,isomer #15	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(CO)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3269.2	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TMS,isomer #2	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)CO[Si](C)(C)C	3206.2	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TMS,isomer #3	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)CO[Si](C)(C)C	3247.3	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TMS,isomer #4	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CO[Si](C)(C)C	3231.6	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TMS,isomer #5	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CO[Si](C)(C)C	3256.6	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TMS,isomer #6	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C	3233.0	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TMS,isomer #7	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CO[Si](C)(C)C	3292.6	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TMS,isomer #8	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CO[Si](C)(C)C	3364.6	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TMS,isomer #9	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C	3295.8	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,5TMS,isomer #1	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CO[Si](C)(C)C	3222.4	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,5TMS,isomer #2	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CO[Si](C)(C)C	3276.1	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,5TMS,isomer #3	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C	3213.0	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,5TMS,isomer #4	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C	3209.6	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,5TMS,isomer #5	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C	3332.2	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,5TMS,isomer #6	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(CO)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3303.2	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,6TMS,isomer #1	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C	3280.7	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,1TBDMS,isomer #1	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO)C(O)C(O)C1O)CO[Si](C)(C)C(C)(C)C	3783.1	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,1TBDMS,isomer #2	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3763.6	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,1TBDMS,isomer #3	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3768.8	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,1TBDMS,isomer #4	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3749.2	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,1TBDMS,isomer #5	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3757.1	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,1TBDMS,isomer #6	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(CO)COC1OC(CO)C(O)C(O)C1O	3786.4	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TBDMS,isomer #1	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(COC1OC(CO)C(O)C(O)C1O)CO[Si](C)(C)C(C)(C)C	3925.1	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TBDMS,isomer #10	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(CO)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3912.8	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TBDMS,isomer #11	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3908.2	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TBDMS,isomer #12	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3905.7	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TBDMS,isomer #13	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(CO)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3885.0	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TBDMS,isomer #14	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3910.9	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TBDMS,isomer #15	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(CO)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3896.2	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TBDMS,isomer #2	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)CO[Si](C)(C)C(C)(C)C	3896.5	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TBDMS,isomer #3	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CO[Si](C)(C)C(C)(C)C	3914.3	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TBDMS,isomer #4	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CO[Si](C)(C)C(C)(C)C	3880.5	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TBDMS,isomer #5	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3902.0	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TBDMS,isomer #6	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(CO)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3902.3	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TBDMS,isomer #7	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3907.1	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TBDMS,isomer #8	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3880.4	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,2TBDMS,isomer #9	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3897.9	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TBDMS,isomer #1	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)CO[Si](C)(C)C(C)(C)C	4028.6	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TBDMS,isomer #10	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4042.1	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TBDMS,isomer #11	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(CO)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4037.3	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TBDMS,isomer #12	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(CO)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4025.2	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TBDMS,isomer #13	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(CO)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4028.7	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TBDMS,isomer #14	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(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	4048.4	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TBDMS,isomer #15	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(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	4075.1	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TBDMS,isomer #16	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(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	4055.5	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TBDMS,isomer #17	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(CO)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4027.3	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TBDMS,isomer #18	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(CO)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4032.2	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TBDMS,isomer #19	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(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	4038.3	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TBDMS,isomer #2	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CO[Si](C)(C)C(C)(C)C	4037.0	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TBDMS,isomer #20	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(CO)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4046.1	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TBDMS,isomer #3	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CO[Si](C)(C)C(C)(C)C	4013.2	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TBDMS,isomer #4	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4026.1	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TBDMS,isomer #5	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CO[Si](C)(C)C(C)(C)C	4040.6	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TBDMS,isomer #6	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CO[Si](C)(C)C(C)(C)C	4014.0	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TBDMS,isomer #7	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4032.0	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TBDMS,isomer #8	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CO[Si](C)(C)C(C)(C)C	4024.6	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,3TBDMS,isomer #9	COC1=CC(CCCO)=CC=C1OC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4031.2	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TBDMS,isomer #1	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CO[Si](C)(C)C(C)(C)C	4178.7	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TBDMS,isomer #10	COC1=CC(CCCO)=CC=C1OC(COC1OC(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)CO[Si](C)(C)C(C)(C)C	4173.3	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TBDMS,isomer #11	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(CO)COC1OC(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	4193.8	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TBDMS,isomer #12	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(CO)COC1OC(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	4227.4	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TBDMS,isomer #13	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(CO)COC1OC(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	4195.5	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TBDMS,isomer #14	COC1=CC(CCCO)=CC=C1OC(CO)COC1OC(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	4224.0	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TBDMS,isomer #15	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(CO)COC1OC(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	4159.0	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TBDMS,isomer #2	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CO[Si](C)(C)C(C)(C)C	4174.8	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TBDMS,isomer #3	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4163.0	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TBDMS,isomer #4	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CO[Si](C)(C)C(C)(C)C	4165.9	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TBDMS,isomer #5	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4167.9	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TBDMS,isomer #6	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4169.4	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TBDMS,isomer #7	COC1=CC(CCCO)=CC=C1OC(COC1OC(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)CO[Si](C)(C)C(C)(C)C	4190.9	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TBDMS,isomer #8	COC1=CC(CCCO)=CC=C1OC(COC1OC(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)CO[Si](C)(C)C(C)(C)C	4237.2	Semi standard non polar	33892256
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside,4TBDMS,isomer #9	COC1=CC(CCCO)=CC=C1OC(COC1OC(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)CO[Si](C)(C)C(C)(C)C	4196.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kmr-6309200000-f0686be94b7212cbdb45	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-01b9-4541039000-403f4958590b58be8fc6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-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 - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside 10V, Positive-QTOF	splash10-0uxr-0232900000-fd4f81d36e8a88c0f06e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside 20V, Positive-QTOF	splash10-00li-2892200000-f0df8576a1396cb9f131	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside 40V, Positive-QTOF	splash10-015i-4932000000-bda1556d47b3d2a01ecf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside 10V, Negative-QTOF	splash10-014i-2767900000-78c84a901de4531e7d25	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside 20V, Negative-QTOF	splash10-03gs-2922000000-e90ba7bcf4a65893cc82	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside 40V, Negative-QTOF	splash10-00lr-2900000000-787ed8ab8159fd04ac99	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside 10V, Negative-QTOF	splash10-014i-0902800000-9f2e4d02f322e7b14d5e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside 20V, Negative-QTOF	splash10-03y0-6932100000-e4eec908d1708b957dd5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside 40V, Negative-QTOF	splash10-014i-5930400000-f33438dece4a43cbf3b7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside 10V, Positive-QTOF	splash10-0670-0590500000-c2f7566ad7970531520d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside 20V, Positive-QTOF	splash10-00yr-2891200000-c68059c6985cf83edf4f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside 40V, Positive-QTOF	splash10-00aa-3941000000-0c75baf2dcdaaa32ec05	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020079

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

131752798

PDB ID

Not Available

ChEBI ID

171872

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside (HMDB0040353)

MOL for HMDB0040353 (2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside)

3D MOL for HMDB0040353 (2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside)

3D SDF for HMDB0040353 (2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside)

3D-SDF for HMDB0040353 (2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside)

PDB for HMDB0040353 (2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside)

3D PDB for HMDB0040353 (2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside)

SMILES for HMDB0040353 (2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside)

INCHI for HMDB0040353 (2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside)

Structure for HMDB0040353 (2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside)

3D Structure for HMDB0040353 (2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra