Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:48:26 UTC

Update Date

2022-03-07 02:53:57 UTC

HMDB ID

HMDB0034032

Secondary Accession Numbers

HMDB34032

Metabolite Identification

Common Name

6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside

Description

6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside has been detected, but not quantified in, herbs and spices. This could make 6-(2-carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside.

Structure

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

  Mrv0541 05061307312D          

 30 32  0  0  0  0            999 V2000
    5.0993    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 15  4  1  0  0  0  0
 16 14  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  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22 11  2  0  0  0  0
 23 15  2  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 12  1  0  0  0  0
 28 19  1  0  0  0  0
 29 14  1  0  0  0  0
 29 19  1  0  0  0  0
 30 13  1  0  0  0  0
 30 20  1  0  0  0  0
M  END

HMDB0034032
     RDKit          3D
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside
 56 58  0  0  0  0  0  0  0  0999 V2000
    4.2660   -1.4825   -1.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747   -1.9434   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837   -3.3182   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283   -0.9299    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    0.3985    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107    1.4175   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    0.4899    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496    1.7151    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945    1.8011    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265    3.0589    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    4.2902    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    4.3068    1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962    3.4101    2.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    5.3994    1.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    0.6176    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    0.6885    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396   -0.3361    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991   -0.1891   -1.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229   -1.2586   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8567   -0.8205   -2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346    0.2761   -1.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617   -1.7501   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8522   -3.1070   -0.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776   -1.6634    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645   -1.8489    2.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847   -0.3138    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    0.6468    1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -0.5947    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820   -0.6962    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -1.9309    0.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -0.3944   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.6668   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100   -2.0841   -2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825   -3.1958   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763   -3.8388   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4209   -3.9096    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812   -1.1816    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104   -0.9677    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345    2.6320    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    3.1218   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953    3.0544    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    4.4997   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197    5.1507    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    6.3348    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -1.3544    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338   -2.0802   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817   -0.4320   -3.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190   -1.6331   -2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4226   -0.0219   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5543   -1.2458    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255   -3.4856   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -2.4249    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810   -1.0365    2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434   -0.1370    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549    1.5205    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -1.5567    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
 30  2  1  0
 29  7  1  0
 26 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 14 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
M  END

  Mrv0541 05061307312D          

 30 32  0  0  0  0            999 V2000
    5.0993    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 15  4  1  0  0  0  0
 16 14  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  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22 11  2  0  0  0  0
 23 15  2  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 12  1  0  0  0  0
 28 19  1  0  0  0  0
 29 14  1  0  0  0  0
 29 19  1  0  0  0  0
 30 13  1  0  0  0  0
 30 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034032

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C(CCC(O)=O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O10/c1-20(2)7-11(22)10-5-9(3-4-15(23)24)12(6-13(10)30-20)28-19-18(27)17(26)16(25)14(8-21)29-19/h5-6,14,16-19,21,25-27H,3-4,7-8H2,1-2H3,(H,23,24)

> <INCHI_KEY>
DSNULGSRJZPYOC-UHFFFAOYSA-N

> <FORMULA>
C20H26O10

> <MOLECULAR_WEIGHT>
426.4144

> <EXACT_MASS>
426.152597052

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.58972403913096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2,2-dimethyl-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-6-yl)propanoic acid

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-0.48060093966666745

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.199609090539427

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3992479666273434

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923448997952

> <JCHEM_POLAR_SURFACE_AREA>
162.97999999999996

> <JCHEM_REFRACTIVITY>
100.15519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,2-dimethyl-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H-1-benzopyran-6-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034032
     RDKit          3D
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside
 56 58  0  0  0  0  0  0  0  0999 V2000
    4.2660   -1.4825   -1.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747   -1.9434   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837   -3.3182   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283   -0.9299    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    0.3985    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107    1.4175   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    0.4899    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496    1.7151    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945    1.8011    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265    3.0589    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    4.2902    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    4.3068    1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962    3.4101    2.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    5.3994    1.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    0.6176    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    0.6885    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396   -0.3361    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991   -0.1891   -1.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229   -1.2586   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8567   -0.8205   -2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346    0.2761   -1.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617   -1.7501   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8522   -3.1070   -0.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776   -1.6634    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645   -1.8489    2.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847   -0.3138    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    0.6468    1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -0.5947    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820   -0.6962    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -1.9309    0.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -0.3944   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.6668   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100   -2.0841   -2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825   -3.1958   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763   -3.8388   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4209   -3.9096    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812   -1.1816    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104   -0.9677    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345    2.6320    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    3.1218   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953    3.0544    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    4.4997   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197    5.1507    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    6.3348    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -1.3544    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338   -2.0802   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817   -0.4320   -3.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190   -1.6331   -2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4226   -0.0219   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5543   -1.2458    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255   -3.4856   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -2.4249    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810   -1.0365    2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434   -0.1370    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549    1.5205    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -1.5567    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
 30  2  1  0
 29  7  1  0
 26 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 14 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  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       9.519   0.267   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.529  -1.447   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3    4    9                                                       
CONECT    4    3   15                                                       
CONECT    5    9   10                                                       
CONECT    6   12   13                                                       
CONECT    7   11   20                                                       
CONECT    8   14   21                                                       
CONECT    9    3    5   12                                                  
CONECT   10    5   11   13                                                  
CONECT   11    7   10   22                                                  
CONECT   12    6    9   28                                                  
CONECT   13    6   10   30                                                  
CONECT   14    8   16   29                                                  
CONECT   15    4   23   24                                                  
CONECT   16   14   17   25                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   28   29                                                  
CONECT   20    1    2    7   30                                             
CONECT   21    8                                                            
CONECT   22   11                                                            
CONECT   23   15                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   12   19                                                       
CONECT   29   14   19                                                       
CONECT   30   13   20                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0034032
HETATM    1  C1  UNL     1       4.266  -1.482  -1.749  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.175  -1.943  -0.310  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.784  -3.318  -0.220  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.928  -0.930   0.528  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.330   0.398   0.207  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.011   1.418  -0.034  1.00  0.00           O  
HETATM    7  C6  UNL     1       2.884   0.490   0.179  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.250   1.715   0.187  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.894   1.801   0.161  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.126   3.059   0.163  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.935   4.290   0.354  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.657   4.307   1.646  1.00  0.00           C  
HETATM   13  O2  UNL     1       1.596   3.410   2.512  1.00  0.00           O  
HETATM   14  O3  UNL     1       2.478   5.399   1.944  1.00  0.00           O  
HETATM   15  C12 UNL     1       0.144   0.618   0.125  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.223   0.688   0.098  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.140  -0.336   0.059  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.999  -0.189  -1.035  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.823  -1.259  -1.244  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.857  -0.821  -2.289  1.00  0.00           C  
HETATM   21  O6  UNL     1      -5.535   0.276  -1.731  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.562  -1.750  -0.055  1.00  0.00           C  
HETATM   23  O7  UNL     1      -4.852  -3.107  -0.255  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.778  -1.663   1.231  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.565  -1.849   2.335  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.085  -0.314   1.276  1.00  0.00           C  
HETATM   27  O9  UNL     1      -4.096   0.647   1.049  1.00  0.00           O  
HETATM   28  C19 UNL     1       0.790  -0.595   0.117  1.00  0.00           C  
HETATM   29  C20 UNL     1       2.182  -0.696   0.144  1.00  0.00           C  
HETATM   30  O10 UNL     1       2.829  -1.931   0.136  1.00  0.00           O  
HETATM   31  H1  UNL     1       4.443  -0.394  -1.833  1.00  0.00           H  
HETATM   32  H2  UNL     1       3.260  -1.667  -2.223  1.00  0.00           H  
HETATM   33  H3  UNL     1       5.010  -2.084  -2.330  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.882  -3.196  -0.174  1.00  0.00           H  
HETATM   35  H5  UNL     1       4.576  -3.839  -1.184  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.421  -3.910   0.621  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.681  -1.182   1.596  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.010  -0.968   0.357  1.00  0.00           H  
HETATM   39  H9  UNL     1       2.834   2.632   0.211  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.395   3.122  -0.818  1.00  0.00           H  
HETATM   41  H11 UNL     1      -0.695   3.054   0.932  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.620   4.500  -0.492  1.00  0.00           H  
HETATM   43  H13 UNL     1       0.220   5.151   0.387  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.108   6.335   1.829  1.00  0.00           H  
HETATM   45  H15 UNL     1      -1.706  -1.354   0.038  1.00  0.00           H  
HETATM   46  H16 UNL     1      -3.234  -2.080  -1.722  1.00  0.00           H  
HETATM   47  H17 UNL     1      -4.282  -0.432  -3.143  1.00  0.00           H  
HETATM   48  H18 UNL     1      -5.519  -1.633  -2.581  1.00  0.00           H  
HETATM   49  H19 UNL     1      -6.423  -0.022  -1.399  1.00  0.00           H  
HETATM   50  H20 UNL     1      -5.554  -1.246   0.050  1.00  0.00           H  
HETATM   51  H21 UNL     1      -4.126  -3.486  -0.810  1.00  0.00           H  
HETATM   52  H22 UNL     1      -2.968  -2.425   1.166  1.00  0.00           H  
HETATM   53  H23 UNL     1      -4.781  -1.036   2.836  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.543  -0.137   2.206  1.00  0.00           H  
HETATM   55  H25 UNL     1      -3.855   1.520   1.422  1.00  0.00           H  
HETATM   56  H26 UNL     1       0.267  -1.557   0.090  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   30
CONECT    3   34   35   36
CONECT    4    5   37   38
CONECT    5    6    6    7
CONECT    7    8    8   29
CONECT    8    9   39
CONECT    9   10   15   15
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   13   14
CONECT   14   44
CONECT   15   16   28
CONECT   16   17
CONECT   17   18   26   45
CONECT   18   19
CONECT   19   20   22   46
CONECT   20   21   47   48
CONECT   21   49
CONECT   22   23   24   50
CONECT   23   51
CONECT   24   25   26   52
CONECT   25   53
CONECT   26   27   54
CONECT   27   55
CONECT   28   29   29   56
CONECT   29   30
END

HMDB0034032
     RDKit          3D
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside
 56 58  0  0  0  0  0  0  0  0999 V2000
    4.2660   -1.4825   -1.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747   -1.9434   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837   -3.3182   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283   -0.9299    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    0.3985    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107    1.4175   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    0.4899    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496    1.7151    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945    1.8011    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265    3.0589    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    4.2902    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    4.3068    1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962    3.4101    2.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    5.3994    1.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    0.6176    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    0.6885    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396   -0.3361    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991   -0.1891   -1.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229   -1.2586   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8567   -0.8205   -2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346    0.2761   -1.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617   -1.7501   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8522   -3.1070   -0.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776   -1.6634    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645   -1.8489    2.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847   -0.3138    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    0.6468    1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -0.5947    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820   -0.6962    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -1.9309    0.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -0.3944   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.6668   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100   -2.0841   -2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825   -3.1958   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763   -3.8388   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4209   -3.9096    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812   -1.1816    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104   -0.9677    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345    2.6320    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    3.1218   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953    3.0544    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    4.4997   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197    5.1507    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    6.3348    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -1.3544    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338   -2.0802   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817   -0.4320   -3.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190   -1.6331   -2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4226   -0.0219   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5543   -1.2458    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255   -3.4856   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -2.4249    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810   -1.0365    2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434   -0.1370    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549    1.5205    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -1.5567    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
 30  2  1  0
 29  7  1  0
 26 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 14 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-(2,2-Dimethyl-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-6-yl)propanoate	HMDB

Chemical Formula

C₂₀H₂₆O₁₀

Average Molecular Weight

426.4144

Monoisotopic Molecular Weight

426.152597052

IUPAC Name

3-(2,2-dimethyl-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-6-yl)propanoic acid

Traditional Name

3-(2,2-dimethyl-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H-1-benzopyran-6-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C(CCC(O)=O)=C2

InChI Identifier

InChI=1S/C20H26O10/c1-20(2)7-11(22)10-5-9(3-4-15(23)24)12(6-13(10)30-20)28-19-18(27)17(26)16(25)14(8-21)29-19/h5-6,14,16-19,21,25-27H,3-4,7-8H2,1-2H3,(H,23,24)

InChI Key

DSNULGSRJZPYOC-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
2,2-dimethyl-1-benzopyran
Chromone
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Acetal
Ether
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Polyol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034032)
Cytoplasm (HMDB: HMDB0034032)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034032)

Source

Exogenous

Exogenous (HMDB: HMDB0034032)

Food

Food (HMDB: HMDB0034032)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0034032)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034032)

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	2.18 g/L	ALOGPS
logP	-0.18	ALOGPS
logP	-0.48	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	100.16 m³·mol⁻¹	ChemAxon
Polarizability	42.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	199.736	31661259
DarkChem	[M-H]-	194.574	31661259
DeepCCS	[M+H]+	203.454	30932474
DeepCCS	[M-H]-	201.096	30932474
DeepCCS	[M-2H]-	234.849	30932474
DeepCCS	[M+Na]+	210.077	30932474
AllCCS	[M+H]+	198.8	32859911
AllCCS	[M+H-H2O]+	196.4	32859911
AllCCS	[M+NH4]+	201.0	32859911
AllCCS	[M+Na]+	201.6	32859911
AllCCS	[M-H]-	198.1	32859911
AllCCS	[M+Na-2H]-	198.7	32859911
AllCCS	[M+HCOO]-	199.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside	CC1(C)CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C(CCC(O)=O)=C2	3941.6	Standard polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside	CC1(C)CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C(CCC(O)=O)=C2	3438.4	Standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside	CC1(C)CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C(CCC(O)=O)=C2	3702.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,1TMS,isomer #1	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C2O1	3482.8	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,1TMS,isomer #2	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C2O1	3453.0	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,1TMS,isomer #3	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C2O1	3443.9	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,1TMS,isomer #4	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C2O1	3463.6	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,1TMS,isomer #5	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C)=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	3471.7	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,2TMS,isomer #1	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C)=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C2O1	3359.1	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,2TMS,isomer #10	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C2O1	3345.6	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,2TMS,isomer #2	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C2O1	3405.0	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,2TMS,isomer #3	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C2O1	3385.2	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,2TMS,isomer #4	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C2O1	3408.4	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,2TMS,isomer #5	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C2O1	3340.3	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,2TMS,isomer #6	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O1	3387.3	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,2TMS,isomer #7	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O1	3393.7	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,2TMS,isomer #8	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C2O1	3345.1	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,2TMS,isomer #9	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3403.0	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,3TMS,isomer #1	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C)=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C2O1	3304.6	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,3TMS,isomer #10	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3305.4	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,3TMS,isomer #2	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C)=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C2O1	3296.0	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,3TMS,isomer #3	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C)=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C2O1	3300.4	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,3TMS,isomer #4	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O1	3374.8	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,3TMS,isomer #5	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O1	3401.6	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,3TMS,isomer #6	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3382.4	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,3TMS,isomer #7	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O1	3296.0	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,3TMS,isomer #8	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O1	3293.9	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,3TMS,isomer #9	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3372.0	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,4TMS,isomer #1	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C)=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O1	3281.4	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,4TMS,isomer #2	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C)=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O1	3300.5	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,4TMS,isomer #3	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C)=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3286.9	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,4TMS,isomer #4	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3383.3	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,4TMS,isomer #5	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3277.1	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,5TMS,isomer #1	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C)=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3276.5	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,1TBDMS,isomer #1	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C2O1	3711.5	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,1TBDMS,isomer #2	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O1	3711.3	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,1TBDMS,isomer #3	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	3699.4	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,1TBDMS,isomer #4	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	3710.5	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,1TBDMS,isomer #5	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	3734.0	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,2TBDMS,isomer #1	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C2O1	3838.0	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,2TBDMS,isomer #10	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	3837.7	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,2TBDMS,isomer #2	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O1	3843.0	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,2TBDMS,isomer #3	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	3841.1	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,2TBDMS,isomer #4	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	3839.7	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,2TBDMS,isomer #5	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O1	3847.0	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,2TBDMS,isomer #6	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	3832.7	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,2TBDMS,isomer #7	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	3841.6	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,2TBDMS,isomer #8	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	3836.4	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,2TBDMS,isomer #9	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O1	3848.6	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,3TBDMS,isomer #1	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O1	3969.4	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,3TBDMS,isomer #10	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O1	3981.7	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,3TBDMS,isomer #2	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	3984.7	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,3TBDMS,isomer #3	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	3965.2	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,3TBDMS,isomer #4	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(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)C3O)C=C2O1	4020.8	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,3TBDMS,isomer #5	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4032.3	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,3TBDMS,isomer #6	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4024.1	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,3TBDMS,isomer #7	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	3972.6	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,3TBDMS,isomer #8	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	3976.8	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,3TBDMS,isomer #9	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4004.8	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,4TBDMS,isomer #1	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(OC3OC(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)C3O)C=C2O1	4125.9	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,4TBDMS,isomer #2	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4157.2	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,4TBDMS,isomer #3	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4135.3	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,4TBDMS,isomer #4	CC1(C)CC(=O)C2=CC(CCC(=O)O)=C(OC3OC(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)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4200.5	Semi standard non polar	33892256
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside,4TBDMS,isomer #5	CC1(C)CC(=O)C2=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4102.4	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 - 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9318300000-1b9a974bb481cb18eac1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-004i-4332069000-cdcd622f5d95cd8bff4d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone 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 - 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside 10V, Positive-QTOF	splash10-0691-0194600000-187da7ac80d83a362000	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside 20V, Positive-QTOF	splash10-014j-0190000000-abf2cc193da2443ff619	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside 40V, Positive-QTOF	splash10-066r-4490000000-311139fbc764abcd6809	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside 10V, Negative-QTOF	splash10-01t9-1262900000-865d1291b7836dc80e71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside 20V, Negative-QTOF	splash10-03di-1191100000-c7ad13b4dff8521f58f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside 40V, Negative-QTOF	splash10-08fs-7090000000-3318133683636ed2f87b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside 10V, Negative-QTOF	splash10-05r0-0051900000-088c793034c7d3c04cfb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside 20V, Negative-QTOF	splash10-0aor-4279500000-6c62b5fb61fc58056bf9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside 40V, Negative-QTOF	splash10-0cdm-4191000000-17150e51f1bb273c4ffa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside 10V, Positive-QTOF	splash10-056r-0020900000-0d52fabc13f630dfec31	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside 20V, Positive-QTOF	splash10-052b-0291100000-aa18ba3164113c1e9fbe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside 40V, Positive-QTOF	splash10-05mk-5393000000-99af4d06909f5940a98d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012272

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

85190792

PDB ID

Not Available

ChEBI ID

172668

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 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside (HMDB0034032)

MOL for HMDB0034032 (6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside)

3D MOL for HMDB0034032 (6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside)

3D SDF for HMDB0034032 (6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside)

3D-SDF for HMDB0034032 (6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside)

PDB for HMDB0034032 (6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside)

3D PDB for HMDB0034032 (6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside)

SMILES for HMDB0034032 (6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside)

INCHI for HMDB0034032 (6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside)

Structure for HMDB0034032 (6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside)

3D Structure for HMDB0034032 (6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra