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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:17:56 UTC

Update Date

2021-09-24 10:17:56 UTC

HMDB ID

HMDB0304505

Secondary Accession Numbers

None

Metabolite Identification

Common Name

trans-cinnamoyl-beta-D-glucoside

Description

Trans-cinnamoyl-beta-d-glucoside, also known as 1-O-trans-cinnamoyl-beta-D-glucopyranose, is a member of the class of compounds known as O-cinnamoyl glycosides. O-cinnamoyl glycosides 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. Trans-cinnamoyl-beta-d-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Trans-cinnamoyl-beta-d-glucoside can be found in a number of food items such as angelica, cherry tomato, garden cress, and yam, which makes trans-cinnamoyl-beta-d-glucoside a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533007131517162D          

 29 30  0  0  1  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  2  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  2  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  1  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
    1.4289    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 H   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  1  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
 12 18  1  6  0  0  0
 13 19  1  6  0  0  0
 14 20  1  6  0  0  0
 21 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 11  1  0  0  0  0
 15 22  1  1  0  0  0
 23  6  1  0  0  0  0
 24  7  1  0  0  0  0
 10 25  1  6  0  0  0
 12 26  1  1  0  0  0
 13 27  1  6  0  0  0
 14 28  1  1  0  0  0
 15 29  1  6  0  0  0
M  END

HMDB0304505
     RDKit          3D
trans-cinnamoyl-beta-D-glucoside
 40 41  0  0  0  0  0  0  0  0999 V2000
    0.1132    1.6975   -1.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545    0.8808   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061    0.9098   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262    0.0771    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568    0.0386    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202    0.9127   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997    0.8566    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8955   -0.0808    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484   -0.9706    1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7024   -0.8959    1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -0.0378   -0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -0.0389   -0.4011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1949    0.1477    0.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296    0.6709    0.5120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3046    0.6627    1.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047    1.4365    2.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910    0.0664   -0.6671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1529    0.9497   -1.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102   -1.2298   -1.1306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1603   -2.3316   -0.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -1.3467   -0.9526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3774   -1.7091   -2.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    1.6453   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -0.6467    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688    1.6683   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0795    1.5526   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9654   -0.1301    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4630   -1.7113    2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051   -1.5724    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    0.7530   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    1.7654    0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509   -0.3785    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217    1.0452    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378    2.4031    2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1706   -0.1342   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960    1.7711   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7252   -1.3362   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362   -2.5676    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -2.1271   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -2.6657   -2.2866 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  6
 14 31  1  6
 15 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  1
 18 36  1  0
 19 37  1  6
 20 38  1  0
 21 39  1  1
 22 40  1  0
M  END


  Mrv1533007131517162D          

 29 30  0  0  1  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  2  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  2  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  1  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
    1.4289    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 H   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  1  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
 12 18  1  6  0  0  0
 13 19  1  6  0  0  0
 14 20  1  6  0  0  0
 21 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 11  1  0  0  0  0
 15 22  1  1  0  0  0
 23  6  1  0  0  0  0
 24  7  1  0  0  0  0
 10 25  1  6  0  0  0
 12 26  1  1  0  0  0
 13 27  1  6  0  0  0
 14 28  1  1  0  0  0
 15 29  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0304505

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(=C(\[H])C1=CC=CC=C1)C(=O)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <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+/t10-,12-,13+,14-,15+/m1/s1

> <INCHI_KEY>
CJGRGYBLAHPYOM-HOLMNUNMSA-N

> <FORMULA>
C15H18O7

> <MOLECULAR_WEIGHT>
310.302

> <EXACT_MASS>
310.10525292

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.2614040371512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-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>
trans-cinnamoyl β-D-glucoside

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304505
     RDKit          3D
trans-cinnamoyl-beta-D-glucoside
 40 41  0  0  0  0  0  0  0  0999 V2000
    0.1132    1.6975   -1.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545    0.8808   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061    0.9098   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262    0.0771    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568    0.0386    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202    0.9127   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997    0.8566    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8955   -0.0808    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484   -0.9706    1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7024   -0.8959    1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -0.0378   -0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -0.0389   -0.4011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1949    0.1477    0.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296    0.6709    0.5120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3046    0.6627    1.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047    1.4365    2.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910    0.0664   -0.6671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1529    0.9497   -1.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102   -1.2298   -1.1306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1603   -2.3316   -0.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -1.3467   -0.9526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3774   -1.7091   -2.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    1.6453   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -0.6467    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688    1.6683   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0795    1.5526   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9654   -0.1301    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4630   -1.7113    2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051   -1.5724    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    0.7530   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    1.7654    0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509   -0.3785    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217    1.0452    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378    2.4031    2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1706   -0.1342   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960    1.7711   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7252   -1.3362   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362   -2.5676    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -2.1271   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -2.6657   -2.2866 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  6
 14 31  1  6
 15 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  1
 18 36  1  0
 19 37  1  6
 20 38  1  0
 21 39  1  1
 22 40  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         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
HETATM   23  H   UNK     0       2.667  13.860   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       6.668  13.090   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       8.002  21.560   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.335  21.560   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.668  19.250   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.001  19.250   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.335  16.940   0.000  0.00  0.00           H+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   23                                                  
CONECT    7    6   11   24                                                  
CONECT    8   10   16                                                       
CONECT    9    4    5    6                                                  
CONECT   10    8   12   21   25                                             
CONECT   11    7   17   22                                                  
CONECT   12   10   13   18   26                                             
CONECT   13   12   14   19   27                                             
CONECT   14   13   15   20   28                                             
CONECT   15   14   21   22   29                                             
CONECT   16    8                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   10   15                                                       
CONECT   22   11   15                                                       
CONECT   23    6                                                            
CONECT   24    7                                                            
CONECT   25   10                                                            
CONECT   26   12                                                            
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   15                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0304505
HETATM    1  O1  UNL     1       0.113   1.698  -1.621  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.655   0.881  -0.847  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.106   0.910  -0.650  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.726   0.077   0.149  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.157   0.039   0.401  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.020   0.913  -0.207  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.400   0.857   0.052  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.895  -0.081   0.920  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.048  -0.971   1.543  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.702  -0.896   1.274  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.141  -0.038  -0.192  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.515  -0.039  -0.401  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.195   0.148   0.825  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.430   0.671   0.512  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.305   0.663   1.758  1.00  0.00           C  
HETATM   16  O4  UNL     1      -3.705   1.437   2.751  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.091   0.066  -0.667  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.153   0.950  -1.765  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.510  -1.230  -1.131  1.00  0.00           C  
HETATM   20  O6  UNL     1      -4.160  -2.332  -0.529  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.033  -1.347  -0.953  1.00  0.00           C  
HETATM   22  O7  UNL     1      -1.377  -1.709  -2.126  1.00  0.00           O  
HETATM   23  H1  UNL     1       2.696   1.645  -1.182  1.00  0.00           H  
HETATM   24  H2  UNL     1       2.063  -0.647   0.660  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.669   1.668  -0.899  1.00  0.00           H  
HETATM   26  H4  UNL     1       7.079   1.553  -0.433  1.00  0.00           H  
HETATM   27  H5  UNL     1       7.965  -0.130   1.126  1.00  0.00           H  
HETATM   28  H6  UNL     1       6.463  -1.711   2.233  1.00  0.00           H  
HETATM   29  H7  UNL     1       4.005  -1.572   1.740  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.808   0.753  -1.116  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.261   1.765   0.287  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.351  -0.379   2.156  1.00  0.00           H  
HETATM   33  H11 UNL     1      -5.322   1.045   1.523  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.738   2.403   2.553  1.00  0.00           H  
HETATM   35  H13 UNL     1      -5.171  -0.134  -0.404  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.596   1.771  -1.407  1.00  0.00           H  
HETATM   37  H15 UNL     1      -3.725  -1.336  -2.223  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.736  -2.568   0.338  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.824  -2.127  -0.196  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.618  -2.666  -2.287  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

HMDB0304505
     RDKit          3D
trans-cinnamoyl-beta-D-glucoside
 40 41  0  0  0  0  0  0  0  0999 V2000
    0.1132    1.6975   -1.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545    0.8808   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061    0.9098   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262    0.0771    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568    0.0386    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202    0.9127   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997    0.8566    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8955   -0.0808    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484   -0.9706    1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7024   -0.8959    1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -0.0378   -0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -0.0389   -0.4011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1949    0.1477    0.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296    0.6709    0.5120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3046    0.6627    1.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047    1.4365    2.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910    0.0664   -0.6671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1529    0.9497   -1.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102   -1.2298   -1.1306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1603   -2.3316   -0.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -1.3467   -0.9526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3774   -1.7091   -2.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    1.6453   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -0.6467    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688    1.6683   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0795    1.5526   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9654   -0.1301    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4630   -1.7113    2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051   -1.5724    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    0.7530   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    1.7654    0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509   -0.3785    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217    1.0452    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378    2.4031    2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1706   -0.1342   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960    1.7711   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7252   -1.3362   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362   -2.5676    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -2.1271   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -2.6657   -2.2866 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  6
 14 31  1  6
 15 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  1
 18 36  1  0
 19 37  1  6
 20 38  1  0
 21 39  1  1
 22 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-O-(trans-Cinnamoyl)-beta-D-glucose	ChEBI
trans-Cinnamoyl beta-D-glucoside	ChEBI
1-O-(trans-Cinnamoyl)-b-D-glucose	Generator
1-O-(trans-Cinnamoyl)-β-D-glucose	Generator
trans-Cinnamoyl b-D-glucoside	Generator
trans-Cinnamoyl β-D-glucoside	Generator
1-O-trans-Cinnamoyl-b-D-glucopyranose	Generator
1-O-trans-Cinnamoyl-β-D-glucopyranose	Generator
1-O-trans-Cinnamoyl-beta-D-glucopyranose	KEGG

Chemical Formula

C₁₅H₁₈O₇

Average Molecular Weight

310.302

Monoisotopic Molecular Weight

310.10525292

IUPAC Name

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

Traditional Name

trans-cinnamoyl β-D-glucoside

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC=CC=C1)C(=O)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

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+/t10-,12-,13+,14-,15+/m1/s1

InChI Key

CJGRGYBLAHPYOM-HOLMNUNMSA-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

O-acyl carbohydrate (CHEBI:16279 )

Ontology

Not Available

Not Available

Not Available

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
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	30.26 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
AllCCS	[M+H]+	172.661	32859911
AllCCS	[M+H-H2O]+	169.486	32859911
AllCCS	[M+Na]+	176.443	32859911
AllCCS	[M+NH4]+	175.599	32859911
AllCCS	[M-H]-	170.496	32859911
AllCCS	[M+Na-2H]-	170.489	32859911
AllCCS	[M+HCOO]-	170.608	32859911
DeepCCS	[M+H]+	166.064	30932474
DeepCCS	[M-H]-	164.098	30932474
DeepCCS	[M-2H]-	197.613	30932474
DeepCCS	[M+Na]+	171.94	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.4799 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.64 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1726.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	223.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	94.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	86.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	298.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	362.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	236.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	728.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	343.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1053.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	227.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	246.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	344.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	205.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	29.1 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-cinnamoyl-beta-D-glucoside 10V, Positive-QTOF	splash10-01qa-0911000000-212d9bb58e95a88e1d4c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-cinnamoyl-beta-D-glucoside 20V, Positive-QTOF	splash10-001j-1900000000-cc5a5355829ad21ec7cf	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-cinnamoyl-beta-D-glucoside 40V, Positive-QTOF	splash10-0ued-5900000000-281b4430705fb1f53a00	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-cinnamoyl-beta-D-glucoside 10V, Negative-QTOF	splash10-004i-0901000000-b69f82476eaaa0eb2d65	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-cinnamoyl-beta-D-glucoside 20V, Negative-QTOF	splash10-01r2-2900000000-a2d6695187f94db5a907	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-cinnamoyl-beta-D-glucoside 40V, Negative-QTOF	splash10-002e-5900000000-ab8177d19aa74b802779	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-cinnamoyl-beta-D-glucoside 10V, Positive-QTOF	splash10-03e9-0913000000-8ddf8e447c8661be445a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-cinnamoyl-beta-D-glucoside 20V, Positive-QTOF	splash10-0udi-1900000000-25fec19e3267ef1e4352	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-cinnamoyl-beta-D-glucoside 40V, Positive-QTOF	splash10-0udi-2900000000-6c4496f7411e8f694476	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-cinnamoyl-beta-D-glucoside 10V, Negative-QTOF	splash10-0udj-0901000000-12a261ca159e96e33fb1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-cinnamoyl-beta-D-glucoside 20V, Negative-QTOF	splash10-0udi-2900000000-3d861b97a24e8d558c0d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-cinnamoyl-beta-D-glucoside 40V, Negative-QTOF	splash10-0fb9-9500000000-d9062dabb9a0e48521b4	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

16279

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

Not Available

Showing metabocard for trans-cinnamoyl-beta-D-glucoside (HMDB0304505)

MOL for HMDB0304505 (trans-cinnamoyl-beta-D-glucoside)

3D MOL for HMDB0304505 (trans-cinnamoyl-beta-D-glucoside)

3D SDF for HMDB0304505 (trans-cinnamoyl-beta-D-glucoside)

3D-SDF for HMDB0304505 (trans-cinnamoyl-beta-D-glucoside)

PDB for HMDB0304505 (trans-cinnamoyl-beta-D-glucoside)

3D PDB for HMDB0304505 (trans-cinnamoyl-beta-D-glucoside)

SMILES for HMDB0304505 (trans-cinnamoyl-beta-D-glucoside)

INCHI for HMDB0304505 (trans-cinnamoyl-beta-D-glucoside)

Structure for HMDB0304505 (trans-cinnamoyl-beta-D-glucoside)

3D Structure for HMDB0304505 (trans-cinnamoyl-beta-D-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra