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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:57 UTC

Update Date

2022-03-07 02:52:30 UTC

HMDB ID

HMDB0030293

Secondary Accession Numbers

HMDB30293

Metabolite Identification

Common Name

(E)-1-O-Cinnamoyl-beta-D-glucose

Description

(E)-1-O-Cinnamoyl-beta-D-glucose belongs to the class of organic compounds known as o-cinnamoyl glycosides. These are o-glycoside derivatives of cinnamic acid. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid (E)-1-O-Cinnamoyl-beta-D-glucose is found, on average, in the highest concentration within sweet oranges (Citrus sinensis). This could make (e)-1-O-cinnamoyl-beta-D-glucose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-1-O-Cinnamoyl-beta-D-glucose.

Structure

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

HMDB0030293
     RDKit          3D
(E)-1-O-Cinnamoyl-beta-D-glucose
 40 41  0  0  0  0  0  0  0  0999 V2000
    0.6320   -1.4783    0.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -0.3063    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    0.2939   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -0.3842    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999    0.1070    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -0.6937    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8493   -0.2596    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454    1.0122   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947    1.8205   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    1.3653   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412    0.3644   -0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -0.2384    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338   -0.2939   -1.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6382   -0.7276   -1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435   -2.1344   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621   -2.5761   -0.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5045    0.2570   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0600    1.1204   -1.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973    1.1012    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705    2.3740   -0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333    0.4918    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685   -0.2968    2.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661    1.2927   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -1.3887    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248   -1.6966    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6745   -0.9013    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1891    1.3026   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2992    2.8052   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243    2.0556   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -1.2735    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -0.8123   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2070   -2.7913   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326   -2.2579    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3096   -2.9806    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3979   -0.2544   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921    2.0532   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4824    1.2681    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    2.2974   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974    1.3403    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -0.9769    2.3061 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
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 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
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 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 05061305082D          

 22 23  0  0  0  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 O   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
    3.5724    8.6625    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 14  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 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030293

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(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>
CJGRGYBLAHPYOM-VOTSOKGWSA-N

> <FORMULA>
C15H18O7

> <MOLECULAR_WEIGHT>
310.2992

> <EXACT_MASS>
310.10525293

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.288396524484675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
0.1013514999999994

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194442549452031

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.195732837086483

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938220288765

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030293
     RDKit          3D
(E)-1-O-Cinnamoyl-beta-D-glucose
 40 41  0  0  0  0  0  0  0  0999 V2000
    0.6320   -1.4783    0.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -0.3063    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    0.2939   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -0.3842    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999    0.1070    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -0.6937    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8493   -0.2596    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454    1.0122   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947    1.8205   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    1.3653   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412    0.3644   -0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -0.2384    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338   -0.2939   -1.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6382   -0.7276   -1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435   -2.1344   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621   -2.5761   -0.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5045    0.2570   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0600    1.1204   -1.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973    1.1012    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705    2.3740   -0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333    0.4918    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685   -0.2968    2.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661    1.2927   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -1.3887    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248   -1.6966    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6745   -0.9013    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1891    1.3026   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2992    2.8052   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243    2.0556   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -1.2735    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -0.8123   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2070   -2.7913   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326   -2.2579    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3096   -2.9806    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3979   -0.2544   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921    2.0532   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4824    1.2681    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    2.2974   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974    1.3403    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -0.9769    2.3061 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
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 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
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 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       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.336  22.330   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001  16.170   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.668  22.330   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001  20.790   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001  17.710   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.002  18.480   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668  16.170   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   20                                                  
CONECT   15   14   21   22                                                  
CONECT   16    8                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   10   15                                                       
CONECT   22   11   15                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0030293
HETATM    1  O1  UNL     1       0.632  -1.478   0.575  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.709  -0.306   0.127  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.050   0.294  -0.056  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.141  -0.384   0.244  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.500   0.107   0.104  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.567  -0.694   0.451  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.849  -0.260   0.330  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.145   1.012  -0.149  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.095   1.820  -0.498  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.807   1.365  -0.369  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.441   0.364  -0.173  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.732  -0.238   0.013  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.334  -0.294  -1.234  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.638  -0.728  -1.195  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.743  -2.134  -0.645  1.00  0.00           C  
HETATM   16  O4  UNL     1      -5.062  -2.576  -0.606  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.504   0.257  -0.486  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.060   1.120  -1.449  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.797   1.101   0.516  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.470   2.374  -0.006  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.533   0.492   1.046  1.00  0.00           C  
HETATM   22  O7  UNL     1      -2.769  -0.297   2.196  1.00  0.00           O  
HETATM   23  H1  UNL     1       2.166   1.293  -0.436  1.00  0.00           H  
HETATM   24  H2  UNL     1       2.970  -1.389   0.625  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.325  -1.697   0.828  1.00  0.00           H  
HETATM   26  H4  UNL     1       7.675  -0.901   0.606  1.00  0.00           H  
HETATM   27  H5  UNL     1       8.189   1.303  -0.223  1.00  0.00           H  
HETATM   28  H6  UNL     1       6.299   2.805  -0.870  1.00  0.00           H  
HETATM   29  H7  UNL     1       4.024   2.056  -0.663  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.554  -1.273   0.418  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.975  -0.812  -2.271  1.00  0.00           H  
HETATM   32  H10 UNL     1      -3.207  -2.791  -1.364  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.333  -2.258   0.354  1.00  0.00           H  
HETATM   34  H12 UNL     1      -5.310  -2.981   0.263  1.00  0.00           H  
HETATM   35  H13 UNL     1      -5.398  -0.254  -0.021  1.00  0.00           H  
HETATM   36  H14 UNL     1      -5.092   2.053  -1.125  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.482   1.268   1.384  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.730   2.297  -0.659  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.897   1.340   1.424  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.081  -0.977   2.306  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
CONECT   14   15   17   31
CONECT   15   16   32   33
CONECT   16   34
CONECT   17   18   19   35
CONECT   18   36
CONECT   19   20   21   37
CONECT   20   38
CONECT   21   22   39
CONECT   22   40
END

HMDB0030293
     RDKit          3D
(E)-1-O-Cinnamoyl-beta-D-glucose
 40 41  0  0  0  0  0  0  0  0999 V2000
    0.6320   -1.4783    0.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -0.3063    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    0.2939   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -0.3842    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999    0.1070    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -0.6937    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8493   -0.2596    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454    1.0122   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947    1.8205   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    1.3653   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412    0.3644   -0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -0.2384    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338   -0.2939   -1.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6382   -0.7276   -1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435   -2.1344   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621   -2.5761   -0.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5045    0.2570   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0600    1.1204   -1.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973    1.1012    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705    2.3740   -0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333    0.4918    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685   -0.2968    2.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661    1.2927   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -1.3887    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248   -1.6966    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6745   -0.9013    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1891    1.3026   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2992    2.8052   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243    2.0556   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -1.2735    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -0.8123   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2070   -2.7913   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326   -2.2579    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3096   -2.9806    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3979   -0.2544   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921    2.0532   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4824    1.2681    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    2.2974   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974    1.3403    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -0.9769    2.3061 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
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 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
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 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)-1-O-Cinnamoyl-b-D-glucose	Generator
(e)-1-O-Cinnamoyl-β-D-glucose	Generator
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-phenylprop-2-enoic acid	HMDB

Chemical Formula

C₁₅H₁₈O₇

Average Molecular Weight

310.2992

Monoisotopic Molecular Weight

310.10525293

IUPAC Name

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

Traditional Name

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

CAS Registry Number

40004-96-4

SMILES

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

InChI Identifier

InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(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

CJGRGYBLAHPYOM-VOTSOKGWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-cinnamoyl glycosides. These are o-glycoside derivatives of cinnamic acid. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

O-cinnamoyl glycosides

Alternative Parents

Substituents

O-cinnamoyl glycoside
Hexose monosaccharide
Styrene
Fatty acid ester
Monocyclic benzene moiety
Monosaccharide
Fatty acyl
Oxane
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Primary alcohol
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Sweet orange (FooDB: FOOD00057)

Process

Not Available

Role

Not Available

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	9.42 g/L	ALOGPS
logP	-0.41	ALOGPS
logP	0.1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.2	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	31.29 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]+	173.818	31661259
DarkChem	[M-H]-	171.961	31661259
DeepCCS	[M+H]+	165.101	30932474
DeepCCS	[M-H]-	162.743	30932474
DeepCCS	[M-2H]-	196.075	30932474
DeepCCS	[M+Na]+	171.302	30932474
AllCCS	[M+H]+	173.9	32859911
AllCCS	[M+H-H2O]+	170.6	32859911
AllCCS	[M+NH4]+	177.0	32859911
AllCCS	[M+Na]+	177.9	32859911
AllCCS	[M-H]-	170.5	32859911
AllCCS	[M+Na-2H]-	170.5	32859911
AllCCS	[M+HCOO]-	170.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-1-O-Cinnamoyl-beta-D-glucose	OCC1OC(OC(=O)\C=C\C2=CC=CC=C2)C(O)C(O)C1O	4321.5	Standard polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose	OCC1OC(OC(=O)\C=C\C2=CC=CC=C2)C(O)C(O)C1O	2827.7	Standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose	OCC1OC(OC(=O)\C=C\C2=CC=CC=C2)C(O)C(O)C1O	2862.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-1-O-Cinnamoyl-beta-D-glucose,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=CC=C2)C(O)C(O)C1O	2773.8	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,1TMS,isomer #2	C[Si](C)(C)OC1C(OC(=O)/C=C/C2=CC=CC=C2)OC(CO)C(O)C1O	2749.3	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC(OC(=O)/C=C/C2=CC=CC=C2)C1O	2727.9	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OC(=O)/C=C/C2=CC=CC=C2)C(O)C1O	2738.6	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C)C(O)C1O	2726.3	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O	2724.2	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=CC=C2)C(O)C(O)C1O[Si](C)(C)C	2727.1	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C)C1O	2713.4	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,2TMS,isomer #5	C[Si](C)(C)OC1C(OC(=O)/C=C/C2=CC=CC=C2)OC(CO)C(O)C1O[Si](C)(C)C	2706.5	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,2TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC(=O)/C=C/C2=CC=CC=C2)C(O)C1O[Si](C)(C)C	2700.6	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2703.0	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2746.2	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2719.5	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,3TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2692.4	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2747.0	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=CC=C2)C(O)C(O)C1O	2989.7	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC(=O)/C=C/C2=CC=CC=C2)OC(CO)C(O)C1O	3008.3	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC(=O)/C=C/C2=CC=CC=C2)C1O	2987.3	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)/C=C/C2=CC=CC=C2)C(O)C1O	2989.8	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3174.3	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=CC=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3159.5	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=CC=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3171.5	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3176.3	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC(=O)/C=C/C2=CC=CC=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3177.4	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)/C=C/C2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3169.5	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3369.0	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3408.6	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=CC=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3384.1	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(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	3359.0	Semi standard non polar	33892256
(E)-1-O-Cinnamoyl-beta-D-glucose,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3594.9	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)-1-O-Cinnamoyl-beta-D-glucose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zml-8960000000-313929c1b4c10bc6136d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-1-O-Cinnamoyl-beta-D-glucose GC-MS (4 TMS) - 70eV, Positive	splash10-001i-2911240000-9656367cf54d69d90f68	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-1-O-Cinnamoyl-beta-D-glucose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-1-O-Cinnamoyl-beta-D-glucose 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)-1-O-Cinnamoyl-beta-D-glucose 10V, Positive-QTOF	splash10-01qa-0911000000-366aec44e078fc30ad97	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-O-Cinnamoyl-beta-D-glucose 20V, Positive-QTOF	splash10-001j-1900000000-b4df47e7eb3b4799d3db	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-O-Cinnamoyl-beta-D-glucose 40V, Positive-QTOF	splash10-0ul4-5900000000-041466f87fa9ad397d71	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-O-Cinnamoyl-beta-D-glucose 10V, Negative-QTOF	splash10-004i-0901000000-2d54e19a968259101b6e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-O-Cinnamoyl-beta-D-glucose 20V, Negative-QTOF	splash10-01r2-2900000000-f50dd4ec7ee857575ab5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-O-Cinnamoyl-beta-D-glucose 40V, Negative-QTOF	splash10-004m-7900000000-50004f3b498eeb9b2970	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-O-Cinnamoyl-beta-D-glucose 10V, Negative-QTOF	splash10-0kbb-0902000000-4f6aaee7c1df8ab2d080	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-O-Cinnamoyl-beta-D-glucose 20V, Negative-QTOF	splash10-0zi0-3910000000-879e5b829ad2748229c6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-O-Cinnamoyl-beta-D-glucose 40V, Negative-QTOF	splash10-0fb9-9600000000-3da24cdaf8c0319caaab	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-O-Cinnamoyl-beta-D-glucose 10V, Positive-QTOF	splash10-03e9-0926000000-ef61b834876d9016ac4d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-O-Cinnamoyl-beta-D-glucose 20V, Positive-QTOF	splash10-0udi-0900000000-7c5a98c33b1eddcdaf44	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-O-Cinnamoyl-beta-D-glucose 40V, Positive-QTOF	splash10-0udi-5910000000-31fa5aee625944fa5a1a	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB021748

KNApSAcK ID

C00058319

Chemspider ID

24785656

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5797730

PDB ID

Not Available

ChEBI ID

167947

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)-1-O-Cinnamoyl-beta-D-glucose (HMDB0030293)

MOL for HMDB0030293 ((E)-1-O-Cinnamoyl-beta-D-glucose)

3D MOL for HMDB0030293 ((E)-1-O-Cinnamoyl-beta-D-glucose)

3D SDF for HMDB0030293 ((E)-1-O-Cinnamoyl-beta-D-glucose)

3D-SDF for HMDB0030293 ((E)-1-O-Cinnamoyl-beta-D-glucose)

PDB for HMDB0030293 ((E)-1-O-Cinnamoyl-beta-D-glucose)

3D PDB for HMDB0030293 ((E)-1-O-Cinnamoyl-beta-D-glucose)

SMILES for HMDB0030293 ((E)-1-O-Cinnamoyl-beta-D-glucose)

INCHI for HMDB0030293 ((E)-1-O-Cinnamoyl-beta-D-glucose)

Structure for HMDB0030293 ((E)-1-O-Cinnamoyl-beta-D-glucose)

3D Structure for HMDB0030293 ((E)-1-O-Cinnamoyl-beta-D-glucose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra