NP-MRD: Showing NP-Card for 2-{3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0166620)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 02:02:23 UTC

Updated at

2022-09-03 02:02:23 UTC

NP-MRD ID

NP0166620

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

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 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside has been detected, but not quantified in, alcoholic beverages. 2-{3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Actinidia chinensis and Laguncularia racemosa. This could make 2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF 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

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
    1.8059   -0.2009   -3.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868    0.2514   -1.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765    0.5092   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025    0.3025   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8568    0.5277   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    0.3146   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7366   -1.0880   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6334   -1.4096    1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0599   -2.7081    1.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689    0.9711    0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731    1.1769    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    0.9524    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394    1.1857    0.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    1.0852    0.4636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9786    2.4547    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    3.2057   -0.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    0.1487    1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568   -0.1032    0.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745    0.7519    1.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0735    0.8115   -0.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -0.4512   -0.7958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1976   -0.4815   -1.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4375   -0.1715   -1.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804   -1.5706    0.1873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1562   -2.5067   -0.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789   -1.1983    1.4997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2460   -1.5392    1.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404    0.2130    1.9129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7497    0.9745    1.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342   -1.1537   -3.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516   -0.3568   -3.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    0.5504   -3.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313   -0.0470   -2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9697    0.9989   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4564    0.5270   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1490   -1.7631   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8077   -1.1449   -0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933   -1.2784    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2589   -0.7392    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9767   -2.8673    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4202    1.1485    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    1.5253    2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264    0.6490   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178    2.9914    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858    2.3227   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122    2.7713   -1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369    0.4056    2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478   -0.8691    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959    1.7384    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550   -0.6258   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689   -1.4845   -2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8835    0.2655   -2.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1249   -0.6048   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305   -2.1626    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7805   -2.8908    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055   -1.8554    2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8205   -0.7528    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303    0.3770    2.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5547    1.9173    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 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 11  1  0
 11 10  2  0
 10  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5  4  2  0
  4  3  1  0
 28 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 14 43  1  6
 15 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  1
 21 50  1  6
 22 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  1
 25 55  1  0
 26 56  1  1
 27 57  1  0
 28 58  1  1
 29 59  1  0
 11 42  1  0
 10 41  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
  4 33  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>
NP0166620

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

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

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₃₀O₁₀

Average Mass

418.4355 Da

Monoisotopic Mass

418.18390 Da

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

Not Available

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

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actinidia chinensis	LOTUS Database	35616633
Laguncularia racemosa	LOTUS Database	35616633

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

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
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

External Links

HMDB ID

HMDB0040353

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0166620)

MOL for NP0166620 (2-{3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0166620 (2-{3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0166620 (2-{3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0166620 (2-{3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0166620 (2-{3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0166620 (2-{3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0166620 (2-{3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0166620 (2-{3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0166620 (2-{3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0166620 (2-{3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)