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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:55:24 UTC

Update Date

2022-03-07 02:54:40 UTC

HMDB ID

HMDB0035880

Secondary Accession Numbers

HMDB35880

Metabolite Identification

Common Name

(E)-2-O-Cinnamoyl-beta-D-glucopyranose

Description

(E)-2-O-Cinnamoyl-beta-D-glucopyranose belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity (E)-2-O-Cinnamoyl-beta-D-glucopyranose has been detected, but not quantified in, green vegetables. This could make (e)-2-O-cinnamoyl-beta-D-glucopyranose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-2-O-Cinnamoyl-beta-D-glucopyranose.

Structure

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

HMDB0035880
     RDKit          3D
(E)-2-O-Cinnamoyl-beta-D-glucopyranose
 40 41  0  0  0  0  0  0  0  0999 V2000
   -0.4823    0.6075    1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    0.0799    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   -0.0491    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    0.3991    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4282    0.3119    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397   -0.2355   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907   -0.3053   -1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1105    0.1976   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7400    0.7626    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4017    0.8117    1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -0.3885   -0.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -0.2747    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -1.6370    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -2.6021    0.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135   -1.3950    0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080   -0.6411    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245    0.1617    1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1638    0.9619    0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777    0.2616   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315   -0.2270   -2.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    0.5265   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    1.8850   -0.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -0.5148   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796    0.8555    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -0.6486   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4727   -0.7444   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1715    0.1477   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5197    1.1389    1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847    1.2481    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    0.2143    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305   -1.9210   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -3.2472    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1598   -1.3538   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7345   -0.5037    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601    0.8280    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    1.9323    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028    1.2610   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124   -0.5431   -2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    0.3262   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767    2.3131   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10  5  1  0
 21 12  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END

  Mrv0541 05061308462D          

 22 23  0  0  0  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 11  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035880

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(O)C(OC(=O)\C=C\C2=CC=CC=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(15(20)21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+

> <INCHI_KEY>
POOVYWIYTSHEES-VOTSOKGWSA-N

> <FORMULA>
C15H18O7

> <MOLECULAR_WEIGHT>
310.2992

> <EXACT_MASS>
310.10525293

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.158795481483864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
0.1013514999999994

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.775339096222972

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.301684252828991

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981079852824804

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
75.4911

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035880
     RDKit          3D
(E)-2-O-Cinnamoyl-beta-D-glucopyranose
 40 41  0  0  0  0  0  0  0  0999 V2000
   -0.4823    0.6075    1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    0.0799    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   -0.0491    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    0.3991    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4282    0.3119    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397   -0.2355   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907   -0.3053   -1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1105    0.1976   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7400    0.7626    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4017    0.8117    1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -0.3885   -0.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -0.2747    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -1.6370    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -2.6021    0.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135   -1.3950    0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080   -0.6411    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245    0.1617    1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1638    0.9619    0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777    0.2616   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315   -0.2270   -2.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    0.5265   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    1.8850   -0.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -0.5148   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796    0.8555    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -0.6486   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4727   -0.7444   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1715    0.1477   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5197    1.1389    1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847    1.2481    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    0.2143    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305   -1.9210   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -3.2472    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1598   -1.3538   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7345   -0.5037    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601    0.8280    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    1.9323    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028    1.2610   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124   -0.5431   -2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    0.3262   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767    2.3131   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10  5  1  0
 21 12  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  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       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002  18.480   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      12.003  11.550   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.668  16.170   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.669  15.400   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6    7    9                                                       
CONECT    7    6   11                                                       
CONECT    8   10   16                                                       
CONECT    9    4    5    6                                                  
CONECT   10    8   12   21                                                  
CONECT   11    7   17   22                                                  
CONECT   12   10   13   18                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   20   21                                                  
CONECT   16    8                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   15                                                            
CONECT   21   10   15                                                       
CONECT   22   11   14                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0035880
HETATM    1  O1  UNL     1      -0.482   0.607   1.613  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.703   0.080   0.509  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.086  -0.049   0.039  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.055   0.399   0.804  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.428   0.312   0.421  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.840  -0.236  -0.753  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.191  -0.305  -1.098  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.111   0.198  -0.214  1.00  0.00           C  
HETATM    9  C8  UNL     1      -6.740   0.763   0.989  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.402   0.812   1.289  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.310  -0.388  -0.290  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.634  -0.275   0.139  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.339  -1.637   0.197  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.561  -2.602   0.769  1.00  0.00           O  
HETATM   15  O4  UNL     1       3.514  -1.395   0.873  1.00  0.00           O  
HETATM   16  C12 UNL     1       4.408  -0.641   0.175  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.225   0.162   1.197  1.00  0.00           C  
HETATM   18  O5  UNL     1       6.164   0.962   0.590  1.00  0.00           O  
HETATM   19  C14 UNL     1       3.878   0.262  -0.857  1.00  0.00           C  
HETATM   20  O6  UNL     1       4.231  -0.227  -2.138  1.00  0.00           O  
HETATM   21  C15 UNL     1       2.424   0.526  -0.858  1.00  0.00           C  
HETATM   22  O7  UNL     1       2.121   1.885  -0.605  1.00  0.00           O  
HETATM   23  H1  UNL     1      -2.286  -0.515  -0.937  1.00  0.00           H  
HETATM   24  H2  UNL     1      -2.780   0.855   1.772  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.136  -0.649  -1.486  1.00  0.00           H  
HETATM   26  H4  UNL     1      -6.473  -0.744  -2.032  1.00  0.00           H  
HETATM   27  H5  UNL     1      -8.171   0.148  -0.475  1.00  0.00           H  
HETATM   28  H6  UNL     1      -7.520   1.139   1.636  1.00  0.00           H  
HETATM   29  H7  UNL     1      -5.085   1.248   2.223  1.00  0.00           H  
HETATM   30  H8  UNL     1       1.710   0.214   1.144  1.00  0.00           H  
HETATM   31  H9  UNL     1       2.531  -1.921  -0.862  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.185  -3.247   0.118  1.00  0.00           H  
HETATM   33  H11 UNL     1       5.160  -1.354  -0.277  1.00  0.00           H  
HETATM   34  H12 UNL     1       5.735  -0.504   1.909  1.00  0.00           H  
HETATM   35  H13 UNL     1       4.560   0.828   1.798  1.00  0.00           H  
HETATM   36  H14 UNL     1       6.058   1.932   0.794  1.00  0.00           H  
HETATM   37  H15 UNL     1       4.403   1.261  -0.796  1.00  0.00           H  
HETATM   38  H16 UNL     1       3.412  -0.543  -2.619  1.00  0.00           H  
HETATM   39  H17 UNL     1       1.948   0.326  -1.864  1.00  0.00           H  
HETATM   40  H18 UNL     1       2.977   2.313  -0.316  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4   23
CONECT    4    5   24
CONECT    5    6    6   10
CONECT    6    7   25
CONECT    7    8    8   26
CONECT    8    9   27
CONECT    9   10   10   28
CONECT   10   29
CONECT   11   12
CONECT   12   13   21   30
CONECT   13   14   15   31
CONECT   14   32
CONECT   15   16
CONECT   16   17   19   33
CONECT   17   18   34   35
CONECT   18   36
CONECT   19   20   21   37
CONECT   20   38
CONECT   21   22   39
CONECT   22   40
END

HMDB0035880
     RDKit          3D
(E)-2-O-Cinnamoyl-beta-D-glucopyranose
 40 41  0  0  0  0  0  0  0  0999 V2000
   -0.4823    0.6075    1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    0.0799    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   -0.0491    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    0.3991    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4282    0.3119    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397   -0.2355   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907   -0.3053   -1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1105    0.1976   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7400    0.7626    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4017    0.8117    1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -0.3885   -0.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -0.2747    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -1.6370    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -2.6021    0.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135   -1.3950    0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080   -0.6411    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245    0.1617    1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1638    0.9619    0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777    0.2616   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315   -0.2270   -2.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    0.5265   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    1.8850   -0.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -0.5148   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796    0.8555    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -0.6486   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4727   -0.7444   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1715    0.1477   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5197    1.1389    1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847    1.2481    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    0.2143    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305   -1.9210   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -3.2472    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1598   -1.3538   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7345   -0.5037    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601    0.8280    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    1.9323    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028    1.2610   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124   -0.5431   -2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    0.3262   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767    2.3131   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10  5  1  0
 21 12  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(e)-2-O-Cinnamoyl-b-D-glucopyranose	Generator
(e)-2-O-Cinnamoyl-β-D-glucopyranose	Generator
2,4,5-Trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-phenylprop-2-enoic acid	HMDB

Chemical Formula

C₁₅H₁₈O₇

Average Molecular Weight

310.2992

Monoisotopic Molecular Weight

310.10525293

IUPAC Name

2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-phenylprop-2-enoate

Traditional Name

2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-phenylprop-2-enoate

CAS Registry Number

94356-16-8

SMILES

OCC1OC(O)C(OC(=O)\C=C\C2=CC=CC=C2)C(O)C1O

InChI Identifier

InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(15(20)21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+

InChI Key

POOVYWIYTSHEES-VOTSOKGWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexoses

Alternative Parents

Substituents

Cinnamic acid or derivatives
Hexose monosaccharide
Cinnamic acid ester
Styrene
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Hemiacetal
Carboxylic acid ester
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Primary alcohol
Alcohol
Hydrocarbon derivative
Carbonyl group
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: HMDB0035880)
Cytoplasm (HMDB: HMDB0035880)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035880)

Source

Exogenous

Exogenous (HMDB: HMDB0035880)

Food

Food (HMDB: HMDB0035880)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0035880)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035880)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	156.5 - 158 °C	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	9.42 g/L	ALOGPS
logP	-0.4	ALOGPS
logP	0.1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	11.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	75.49 m³·mol⁻¹	ChemAxon
Polarizability	31.16 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	172.706	31661259
DarkChem	[M-H]-	171.467	31661259
DeepCCS	[M+H]+	163.74	30932474
DeepCCS	[M-H]-	161.382	30932474
DeepCCS	[M-2H]-	194.779	30932474
DeepCCS	[M+Na]+	170.006	30932474
AllCCS	[M+H]+	174.1	32859911
AllCCS	[M+H-H2O]+	170.8	32859911
AllCCS	[M+NH4]+	177.1	32859911
AllCCS	[M+Na]+	178.0	32859911
AllCCS	[M-H]-	170.9	32859911
AllCCS	[M+Na-2H]-	170.9	32859911
AllCCS	[M+HCOO]-	171.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-2-O-Cinnamoyl-beta-D-glucopyranose	OCC1OC(O)C(OC(=O)\C=C\C2=CC=CC=C2)C(O)C1O	4207.4	Standard polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose	OCC1OC(O)C(OC(=O)\C=C\C2=CC=CC=C2)C(O)C1O	2962.1	Standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose	OCC1OC(O)C(OC(=O)\C=C\C2=CC=CC=C2)C(O)C1O	2831.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,1TMS,isomer #1	C[Si](C)(C)OCC1OC(O)C(OC(=O)/C=C/C2=CC=CC=C2)C(O)C1O	2823.9	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,1TMS,isomer #2	C[Si](C)(C)OC1OC(CO)C(O)C(O)C1OC(=O)/C=C/C1=CC=CC=C1	2779.8	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC(O)C1OC(=O)/C=C/C1=CC=CC=C1	2790.7	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(O)C(OC(=O)/C=C/C2=CC=CC=C2)C1O	2782.9	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,2TMS,isomer #1	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=CC=C2)C(O)C1O	2743.8	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,2TMS,isomer #2	C[Si](C)(C)OCC1OC(O)C(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C)C1O	2759.4	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,2TMS,isomer #3	C[Si](C)(C)OCC1OC(O)C(OC(=O)/C=C/C2=CC=CC=C2)C(O)C1O[Si](C)(C)C	2764.8	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,2TMS,isomer #4	C[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC(=O)/C=C/C1=CC=CC=C1	2737.1	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,2TMS,isomer #5	C[Si](C)(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC(=O)/C=C/C1=CC=CC=C1	2739.2	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,2TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(O)C(OC(=O)/C=C/C2=CC=CC=C2)C1O[Si](C)(C)C	2754.2	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,3TMS,isomer #1	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C)C1O	2703.8	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,3TMS,isomer #2	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=CC=C2)C(O)C1O[Si](C)(C)C	2716.9	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,3TMS,isomer #3	C[Si](C)(C)OCC1OC(O)C(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2740.9	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,3TMS,isomer #4	C[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)/C=C/C1=CC=CC=C1	2698.6	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,4TMS,isomer #1	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2699.5	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)/C=C/C2=CC=CC=C2)C(O)C1O	3052.8	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O)C(O)C1OC(=O)/C=C/C1=CC=CC=C1	3018.2	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(O)C1OC(=O)/C=C/C1=CC=CC=C1	3052.7	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(O)C(OC(=O)/C=C/C2=CC=CC=C2)C1O	3042.5	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C/C2=CC=CC=C2)C(O)C1O	3195.8	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3210.4	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)/C=C/C2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3207.3	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC(=O)/C=C/C1=CC=CC=C1	3182.9	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)/C=C/C1=CC=CC=C1	3196.2	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(O)C(OC(=O)/C=C/C2=CC=CC=C2)C1O[Si](C)(C)C(C)(C)C	3205.8	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3373.5	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C/C2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3384.3	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3413.4	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)/C=C/C1=CC=CC=C1	3355.1	Semi standard non polar	33892256
(E)-2-O-Cinnamoyl-beta-D-glucopyranose,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3528.2	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 - (E)-2-O-Cinnamoyl-beta-D-glucopyranose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9770000000-788c2228787f98384a98	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose GC-MS (4 TMS) - 70eV, Positive	splash10-001i-2921240000-b2cf8839fb822e34eb0f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose 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 - (E)-2-O-Cinnamoyl-beta-D-glucopyranose 10V, Positive-QTOF	splash10-03e9-1923000000-23726ec5065f2505dbb3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose 20V, Positive-QTOF	splash10-01q9-1910000000-07bff759a2dcf332f449	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose 40V, Positive-QTOF	splash10-01wf-7900000000-0f2f1a8e8402fafa02fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose 10V, Negative-QTOF	splash10-0bvj-2933000000-9390e48d39763962b2fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose 20V, Negative-QTOF	splash10-002b-2910000000-c6ab44afa0d56f8abf69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose 40V, Negative-QTOF	splash10-0fba-3900000000-df2c4f89da4989f91b16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose 10V, Positive-QTOF	splash10-002f-0292000000-c7e329083ab897bd385c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose 20V, Positive-QTOF	splash10-0ue9-1910000000-9b1c5b3d64b43c90aae4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose 40V, Positive-QTOF	splash10-0udi-2910000000-93e822243ef2f6c7802f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose 10V, Negative-QTOF	splash10-0a4i-1779000000-bb3139b0ffe769a86bb4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose 20V, Negative-QTOF	splash10-0ufr-1900000000-d2e95ac13f43dfb797a3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-O-Cinnamoyl-beta-D-glucopyranose 40V, Negative-QTOF	splash10-0fb9-9700000000-aeea5961839faf91ae7b	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)	2021-09-25	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

FDB014662

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

14345566

PDB ID

Not Available

ChEBI ID

174965

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 (E)-2-O-Cinnamoyl-beta-D-glucopyranose (HMDB0035880)

MOL for HMDB0035880 ((E)-2-O-Cinnamoyl-beta-D-glucopyranose)

3D MOL for HMDB0035880 ((E)-2-O-Cinnamoyl-beta-D-glucopyranose)

3D SDF for HMDB0035880 ((E)-2-O-Cinnamoyl-beta-D-glucopyranose)

3D-SDF for HMDB0035880 ((E)-2-O-Cinnamoyl-beta-D-glucopyranose)

PDB for HMDB0035880 ((E)-2-O-Cinnamoyl-beta-D-glucopyranose)

3D PDB for HMDB0035880 ((E)-2-O-Cinnamoyl-beta-D-glucopyranose)

SMILES for HMDB0035880 ((E)-2-O-Cinnamoyl-beta-D-glucopyranose)

INCHI for HMDB0035880 ((E)-2-O-Cinnamoyl-beta-D-glucopyranose)

Structure for HMDB0035880 ((E)-2-O-Cinnamoyl-beta-D-glucopyranose)

3D Structure for HMDB0035880 ((E)-2-O-Cinnamoyl-beta-D-glucopyranose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra