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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:56:39 UTC

Update Date

2022-03-07 02:56:57 UTC

HMDB ID

HMDB0041272

Secondary Accession Numbers

HMDB41272

Metabolite Identification

Common Name

Uralenneoside

Description

Uralenneoside belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. Uralenneoside has been detected, but not quantified in, herbs and spices. This could make uralenneoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Uralenneoside.

Structure

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

HMDB0041272
     RDKit          3D
Uralenneoside
 34 35  0  0  0  0  0  0  0  0999 V2000
   -0.4408   -0.1869    2.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -0.1301    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522   -0.2311   -0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463   -0.3982    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -1.5627   -0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -1.8473   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564   -0.6608   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -0.2783    0.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    0.4686   -1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -0.0654   -2.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312    0.8248   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    1.6810    0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793    0.0411    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963    0.0991   -0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182    0.2585   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351    0.3609   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2709    0.5217   -0.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389    0.3051    1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964    0.4125    2.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    0.1464    1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -0.4240    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990   -2.4956    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -2.4204   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206   -0.9173   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6526    0.6615    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130    1.2972   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161   -0.8284   -2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754    1.3986   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    2.6180    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369    0.0140   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630    0.3061   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5397    0.5599   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232    0.3738    3.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647    0.0975    2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 11  4  1  0
 20 13  1  0
  4 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 17 32  1  0
 19 33  1  0
 20 34  1  0
M  END


  Mrv0541 05061312322D          

 20 21  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 19  4  1  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041272

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COC(OC(=O)C2=CC(O)=C(O)C=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O8/c13-6-2-1-5(3-7(6)14)11(18)20-12-10(17)9(16)8(15)4-19-12/h1-3,8-10,12-17H,4H2

> <INCHI_KEY>
VWQASRWQZBVNEI-UHFFFAOYSA-N

> <FORMULA>
C12H14O8

> <MOLECULAR_WEIGHT>
286.2348

> <EXACT_MASS>
286.068867424

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
26.86153581013766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxyoxan-2-yl 3,4-dihydroxybenzoate

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-0.41403507066666634

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.88946091863296

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.534980010836426

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5266010058195

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
63.7447

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxyoxan-2-yl 3,4-dihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041272
     RDKit          3D
Uralenneoside
 34 35  0  0  0  0  0  0  0  0999 V2000
   -0.4408   -0.1869    2.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -0.1301    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522   -0.2311   -0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463   -0.3982    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -1.5627   -0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -1.8473   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564   -0.6608   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -0.2783    0.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    0.4686   -1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -0.0654   -2.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312    0.8248   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    1.6810    0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793    0.0411    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963    0.0991   -0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182    0.2585   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351    0.3609   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2709    0.5217   -0.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389    0.3051    1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964    0.4125    2.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    0.1464    1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -0.4240    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990   -2.4956    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -2.4204   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206   -0.9173   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6526    0.6615    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130    1.2972   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161   -0.8284   -2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754    1.3986   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    2.6180    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369    0.0140   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630    0.3061   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5397    0.5599   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232    0.3738    3.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647    0.0975    2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 11  4  1  0
 20 13  1  0
  4 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 17 32  1  0
 19 33  1  0
 20 34  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    5    7                                                       
CONECT    4    8   19                                                       
CONECT    5    1    3   11                                                  
CONECT    6    2    7   13                                                  
CONECT    7    3    6   14                                                  
CONECT    8    4    9   15                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   12   17                                                  
CONECT   11    5   18   20                                                  
CONECT   12   10   19   20                                                  
CONECT   13    6                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19    4   12                                                       
CONECT   20   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0041272
HETATM    1  O1  UNL     1      -0.441  -0.187   2.060  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.855  -0.130   0.891  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.052  -0.231  -0.153  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.446  -0.398   0.075  1.00  0.00           C  
HETATM    5  O3  UNL     1       1.819  -1.563  -0.563  1.00  0.00           O  
HETATM    6  C3  UNL     1       3.160  -1.847  -0.502  1.00  0.00           C  
HETATM    7  C4  UNL     1       4.056  -0.661  -0.433  1.00  0.00           C  
HETATM    8  O4  UNL     1       4.347  -0.278   0.869  1.00  0.00           O  
HETATM    9  C5  UNL     1       3.407   0.469  -1.221  1.00  0.00           C  
HETATM   10  O5  UNL     1       3.053  -0.065  -2.462  1.00  0.00           O  
HETATM   11  C6  UNL     1       2.131   0.825  -0.488  1.00  0.00           C  
HETATM   12  O6  UNL     1       2.492   1.681   0.554  1.00  0.00           O  
HETATM   13  C7  UNL     1      -2.279   0.041   0.587  1.00  0.00           C  
HETATM   14  C8  UNL     1      -2.696   0.099  -0.727  1.00  0.00           C  
HETATM   15  C9  UNL     1      -4.018   0.259  -1.079  1.00  0.00           C  
HETATM   16  C10 UNL     1      -4.935   0.361  -0.076  1.00  0.00           C  
HETATM   17  O7  UNL     1      -6.271   0.522  -0.390  1.00  0.00           O  
HETATM   18  C11 UNL     1      -4.539   0.305   1.263  1.00  0.00           C  
HETATM   19  O8  UNL     1      -5.496   0.412   2.253  1.00  0.00           O  
HETATM   20  C12 UNL     1      -3.220   0.146   1.589  1.00  0.00           C  
HETATM   21  H1  UNL     1       1.604  -0.424   1.163  1.00  0.00           H  
HETATM   22  H2  UNL     1       3.399  -2.496   0.390  1.00  0.00           H  
HETATM   23  H3  UNL     1       3.421  -2.420  -1.423  1.00  0.00           H  
HETATM   24  H4  UNL     1       5.021  -0.917  -0.914  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.653   0.661   0.911  1.00  0.00           H  
HETATM   26  H6  UNL     1       4.113   1.297  -1.282  1.00  0.00           H  
HETATM   27  H7  UNL     1       3.616  -0.828  -2.707  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.475   1.399  -1.165  1.00  0.00           H  
HETATM   29  H9  UNL     1       2.415   2.618   0.278  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.937   0.014  -1.511  1.00  0.00           H  
HETATM   31  H11 UNL     1      -4.363   0.306  -2.103  1.00  0.00           H  
HETATM   32  H12 UNL     1      -6.540   0.560  -1.360  1.00  0.00           H  
HETATM   33  H13 UNL     1      -5.223   0.374   3.212  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.865   0.097   2.603  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4
CONECT    4    5   11   21
CONECT    5    6
CONECT    6    7   22   23
CONECT    7    8    9   24
CONECT    8   25
CONECT    9   10   11   26
CONECT   10   27
CONECT   11   12   28
CONECT   12   29
CONECT   13   14   14   20
CONECT   14   15   30
CONECT   15   16   16   31
CONECT   16   17   18
CONECT   17   32
CONECT   18   19   20   20
CONECT   19   33
CONECT   20   34
END

HMDB0041272
     RDKit          3D
Uralenneoside
 34 35  0  0  0  0  0  0  0  0999 V2000
   -0.4408   -0.1869    2.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -0.1301    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522   -0.2311   -0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463   -0.3982    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -1.5627   -0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -1.8473   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564   -0.6608   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -0.2783    0.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    0.4686   -1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -0.0654   -2.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312    0.8248   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    1.6810    0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793    0.0411    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963    0.0991   -0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182    0.2585   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351    0.3609   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2709    0.5217   -0.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389    0.3051    1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964    0.4125    2.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    0.1464    1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -0.4240    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990   -2.4956    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -2.4204   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206   -0.9173   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6526    0.6615    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130    1.2972   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161   -0.8284   -2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754    1.3986   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    2.6180    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369    0.0140   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630    0.3061   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5397    0.5599   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232    0.3738    3.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647    0.0975    2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 11  4  1  0
 20 13  1  0
  4 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 17 32  1  0
 19 33  1  0
 20 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-O-Protocatechuyl-beta-xylose	HMDB, MeSH
3,4-Dihydroxybenzoyl b-D-xylopyranoside	HMDB
beta-D-Xylopyranose, 1-(3,4-dihydroxybenzoate)	HMDB
3,4,5-Trihydroxyoxan-2-yl 3,4-dihydroxybenzoic acid	Generator
Uralenneoside	MeSH

Chemical Formula

C₁₂H₁₄O₈

Average Molecular Weight

286.2348

Monoisotopic Molecular Weight

286.068867424

IUPAC Name

3,4,5-trihydroxyoxan-2-yl 3,4-dihydroxybenzoate

Traditional Name

3,4,5-trihydroxyoxan-2-yl 3,4-dihydroxybenzoate

CAS Registry Number

143986-30-5

SMILES

OC1COC(OC(=O)C2=CC(O)=C(O)C=C2)C(O)C1O

InChI Identifier

InChI=1S/C12H14O8/c13-6-2-1-5(3-7(6)14)11(18)20-12-10(17)9(16)8(15)4-19-12/h1-3,8-10,12-17H,4H2

InChI Key

VWQASRWQZBVNEI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

p-Hydroxybenzoic acid alkyl esters

Alternative Parents

Substituents

P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzoyl
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Monosaccharide
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Oxacycle
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041272)
Cytoplasm (HMDB: HMDB0041272)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041272)

Source

Exogenous

Food

Food (HMDB: HMDB0041272)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041272)

Not Available

Nutrient (HMDB: HMDB0041272)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	185 - 187 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	15.9 g/L	ALOGPS
logP	-1	ALOGPS
logP	-0.41	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	8.53	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	63.74 m³·mol⁻¹	ChemAxon
Polarizability	26.86 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	165.468	31661259
DarkChem	[M-H]-	161.778	31661259
DeepCCS	[M+H]+	163.912	30932474
DeepCCS	[M-H]-	161.554	30932474
DeepCCS	[M-2H]-	194.44	30932474
DeepCCS	[M+Na]+	170.006	30932474
AllCCS	[M+H]+	165.7	32859911
AllCCS	[M+H-H2O]+	162.3	32859911
AllCCS	[M+NH4]+	168.9	32859911
AllCCS	[M+Na]+	169.9	32859911
AllCCS	[M-H]-	162.1	32859911
AllCCS	[M+Na-2H]-	161.9	32859911
AllCCS	[M+HCOO]-	161.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Uralenneoside	OC1COC(OC(=O)C2=CC(O)=C(O)C=C2)C(O)C1O	3393.0	Standard polar	33892256
Uralenneoside	OC1COC(OC(=O)C2=CC(O)=C(O)C=C2)C(O)C1O	2950.7	Standard non polar	33892256
Uralenneoside	OC1COC(OC(=O)C2=CC(O)=C(O)C=C2)C(O)C1O	2576.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Uralenneoside,1TMS,isomer #1	C[Si](C)(C)OC1COC(OC(=O)C2=CC=C(O)C(O)=C2)C(O)C1O	2775.2	Semi standard non polar	33892256
Uralenneoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OC2OCC(O)C(O)C2O)=CC=C1O	2705.5	Semi standard non polar	33892256
Uralenneoside,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O)C2O)C=C1O	2741.6	Semi standard non polar	33892256
Uralenneoside,1TMS,isomer #4	C[Si](C)(C)OC1C(OC(=O)C2=CC=C(O)C(O)=C2)OCC(O)C1O	2755.9	Semi standard non polar	33892256
Uralenneoside,1TMS,isomer #5	C[Si](C)(C)OC1C(O)COC(OC(=O)C2=CC=C(O)C(O)=C2)C1O	2736.9	Semi standard non polar	33892256
Uralenneoside,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C)C(O)C2O)C=C1O	2655.0	Semi standard non polar	33892256
Uralenneoside,2TMS,isomer #10	C[Si](C)(C)OC1C(O)COC(OC(=O)C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C	2676.0	Semi standard non polar	33892256
Uralenneoside,2TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC=C1O	2651.9	Semi standard non polar	33892256
Uralenneoside,2TMS,isomer #3	C[Si](C)(C)OC1COC(OC(=O)C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	2721.6	Semi standard non polar	33892256
Uralenneoside,2TMS,isomer #4	C[Si](C)(C)OC1COC(OC(=O)C2=CC=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	2688.1	Semi standard non polar	33892256
Uralenneoside,2TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC=C1O	2636.9	Semi standard non polar	33892256
Uralenneoside,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC=C1O	2620.9	Semi standard non polar	33892256
Uralenneoside,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O)C2O)C=C1O[Si](C)(C)C	2657.9	Semi standard non polar	33892256
Uralenneoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O[Si](C)(C)C)C2O)C=C1O	2647.3	Semi standard non polar	33892256
Uralenneoside,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O)C2O[Si](C)(C)C)C=C1O	2626.9	Semi standard non polar	33892256
Uralenneoside,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	2617.0	Semi standard non polar	33892256
Uralenneoside,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2606.9	Semi standard non polar	33892256
Uralenneoside,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	2653.5	Semi standard non polar	33892256
Uralenneoside,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C	2622.6	Semi standard non polar	33892256
Uralenneoside,3TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	2611.4	Semi standard non polar	33892256
Uralenneoside,3TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	2648.4	Semi standard non polar	33892256
Uralenneoside,3TMS,isomer #6	C[Si](C)(C)OC1COC(OC(=O)C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2722.0	Semi standard non polar	33892256
Uralenneoside,3TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	2602.9	Semi standard non polar	33892256
Uralenneoside,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	2613.6	Semi standard non polar	33892256
Uralenneoside,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2601.9	Semi standard non polar	33892256
Uralenneoside,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2640.4	Semi standard non polar	33892256
Uralenneoside,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	2652.8	Semi standard non polar	33892256
Uralenneoside,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2670.7	Semi standard non polar	33892256
Uralenneoside,4TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	2632.5	Semi standard non polar	33892256
Uralenneoside,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2639.9	Semi standard non polar	33892256
Uralenneoside,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2671.0	Semi standard non polar	33892256
Uralenneoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(OC(=O)C2=CC=C(O)C(O)=C2)C(O)C1O	3035.9	Semi standard non polar	33892256
Uralenneoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OCC(O)C(O)C2O)=CC=C1O	2965.1	Semi standard non polar	33892256
Uralenneoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O)C2O)C=C1O	3005.9	Semi standard non polar	33892256
Uralenneoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC=C(O)C(O)=C2)OCC(O)C1O	3024.1	Semi standard non polar	33892256
Uralenneoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)COC(OC(=O)C2=CC=C(O)C(O)=C2)C1O	3015.3	Semi standard non polar	33892256
Uralenneoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O	3185.7	Semi standard non polar	33892256
Uralenneoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)COC(OC(=O)C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	3174.5	Semi standard non polar	33892256
Uralenneoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	3162.9	Semi standard non polar	33892256
Uralenneoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1COC(OC(=O)C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3216.9	Semi standard non polar	33892256
Uralenneoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(OC(=O)C2=CC=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3195.0	Semi standard non polar	33892256
Uralenneoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	3142.5	Semi standard non polar	33892256
Uralenneoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3149.0	Semi standard non polar	33892256
Uralenneoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O)C2O)C=C1O[Si](C)(C)C(C)(C)C	3157.6	Semi standard non polar	33892256
Uralenneoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3171.4	Semi standard non polar	33892256
Uralenneoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3172.5	Semi standard non polar	33892256
Uralenneoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3369.8	Semi standard non polar	33892256
Uralenneoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	3358.1	Semi standard non polar	33892256
Uralenneoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3404.6	Semi standard non polar	33892256
Uralenneoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C(C)(C)C	3343.9	Semi standard non polar	33892256
Uralenneoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	3364.2	Semi standard non polar	33892256
Uralenneoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3394.0	Semi standard non polar	33892256
Uralenneoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1COC(OC(=O)C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3385.9	Semi standard non polar	33892256
Uralenneoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3348.6	Semi standard non polar	33892256
Uralenneoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O[Si](C)(C)C(C)(C)C	3327.3	Semi standard non polar	33892256
Uralenneoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3327.6	Semi standard non polar	33892256
Uralenneoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	3575.0	Semi standard non polar	33892256
Uralenneoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O[Si](C)(C)C(C)(C)C	3529.8	Semi standard non polar	33892256
Uralenneoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3565.1	Semi standard non polar	33892256
Uralenneoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3571.5	Semi standard non polar	33892256
Uralenneoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3523.7	Semi standard non polar	33892256
Uralenneoside,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3721.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Uralenneoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ap0-9740000000-1cc40dc791a2ff0f3c0b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uralenneoside GC-MS (5 TMS) - 70eV, Positive	splash10-001i-3256049000-87ecb5f1afe1151adbeb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uralenneoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uralenneoside 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Uralenneoside 6V, Negative-QTOF	splash10-0f79-0790000000-8f32f31a3bae46ccbb1b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Uralenneoside 6V, Negative-QTOF	splash10-0f79-0960000000-34a6aa9d9f33f1de373f	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenneoside 10V, Positive-QTOF	splash10-052r-0920000000-ac5623cda35e221d8cad	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenneoside 20V, Positive-QTOF	splash10-0a4r-0900000000-09995a8ba6c8b5453a31	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenneoside 40V, Positive-QTOF	splash10-0a4r-5900000000-4836bd2a20a6dc2d33dc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenneoside 10V, Negative-QTOF	splash10-0f79-0940000000-1506cf18d6a66f11ff31	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenneoside 20V, Negative-QTOF	splash10-0zgi-0910000000-1468db23a4d5e185542b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenneoside 40V, Negative-QTOF	splash10-052f-8900000000-63035ce44f438ef1b2ea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenneoside 10V, Negative-QTOF	splash10-0f72-1940000000-e265e6515e9e3df45828	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenneoside 20V, Negative-QTOF	splash10-0pb9-4900000000-33156903149c8864ae62	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenneoside 40V, Negative-QTOF	splash10-05fr-4900000000-bddb576b86f4bb3395bd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenneoside 10V, Positive-QTOF	splash10-000i-0910000000-a8c64c7eddff78f67c4b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenneoside 20V, Positive-QTOF	splash10-0a4r-2900000000-bdb0873d7eab0d6e6aac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralenneoside 40V, Positive-QTOF	splash10-014i-8910000000-25f5dbb8e30c36f55283	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB021184

KNApSAcK ID

C00054080

Chemspider ID

26502885

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53462251

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1891001

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 Uralenneoside (HMDB0041272)

MOL for HMDB0041272 (Uralenneoside)

3D MOL for HMDB0041272 (Uralenneoside)

3D SDF for HMDB0041272 (Uralenneoside)

3D-SDF for HMDB0041272 (Uralenneoside)

PDB for HMDB0041272 (Uralenneoside)

3D PDB for HMDB0041272 (Uralenneoside)

SMILES for HMDB0041272 (Uralenneoside)

INCHI for HMDB0041272 (Uralenneoside)

Structure for HMDB0041272 (Uralenneoside)

3D Structure for HMDB0041272 (Uralenneoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra