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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:33:36 UTC

Update Date

2022-03-07 02:56:06 UTC

HMDB ID

HMDB0039189

Secondary Accession Numbers

HMDB39189

Metabolite Identification

Common Name

2-Cinnamoyl-1-galloyl-beta-D-glucopyranose

Description

2-Cinnamoyl-1-galloyl-beta-D-glucopyranose belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose has been detected, but not quantified in, garden rhubarbs (Rheum rhabarbarum) and green vegetables. This could make 2-cinnamoyl-1-galloyl-beta-D-glucopyranose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose.

Structure

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

  Mrv0541 05061310552D          

 33 35  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 16  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 21  2  0  0  0  0
 31 15  1  0  0  0  0
 31 22  1  0  0  0  0
 32 16  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 33 22  1  0  0  0  0
M  END

HMDB0039189
     RDKit          3D
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose
 55 57  0  0  0  0  0  0  0  0999 V2000
    1.9079    0.0520   -0.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    0.1837    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227   -0.5560    1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -1.5974    1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -2.2504    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487   -2.8165   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033   -3.5608   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052   -3.8137   -2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702   -3.2823   -2.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -2.5162   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    1.2604    1.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    2.0586    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    1.8465    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    0.7849    0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857   -0.3642    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -0.3937    1.9057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -1.4582   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -1.3585   -1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619   -2.4054   -2.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3975   -2.3509   -3.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045   -3.5300   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668   -4.5618   -2.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878   -3.6231   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286   -4.7481    0.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188   -2.5751    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048    3.0166    0.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    3.8422    1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206    5.0144    1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900    5.8012    0.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916    4.3157    1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484    4.3185    2.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    3.5068    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    4.0859   -0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -0.2233    2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127   -2.0460    2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7596   -2.6439    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713   -3.9932   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639   -4.3980   -3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755   -3.4688   -2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945   -2.2167   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    1.7285   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231    1.6356    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -0.4715   -1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105   -1.5845   -4.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831   -4.5601   -3.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485   -5.5384    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490   -2.6935    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    3.2764    2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314    4.6093    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626    5.5854    2.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    6.7365    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308    5.3945    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    4.8810    2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382    3.6301    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    4.0354   -1.4649 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  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 13 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 10  5  1  0
 32 12  1  0
 25 17  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 13 42  1  0
 18 43  1  0
 20 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
M  END

  Mrv0541 05061310552D          

 33 35  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 16  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 21  2  0  0  0  0
 31 15  1  0  0  0  0
 31 22  1  0  0  0  0
 32 16  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 33 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039189

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c23-10-15-18(28)19(29)20(32-16(26)7-6-11-4-2-1-3-5-11)22(31-15)33-21(30)12-8-13(24)17(27)14(25)9-12/h1-9,15,18-20,22-25,27-29H,10H2/b7-6-

> <INCHI_KEY>
FISMJUPMCGKNNX-SREVYHEPSA-N

> <FORMULA>
C22H22O11

> <MOLECULAR_WEIGHT>
462.4035

> <EXACT_MASS>
462.116211546

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
45.046873090838815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2Z)-3-phenylprop-2-enoyl]oxy}oxan-2-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.685955383666667

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.273061237998306

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.082701604202718

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810944718763572

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999995

> <JCHEM_REFRACTIVITY>
111.25579999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2Z)-3-phenylprop-2-enoyl]oxy}oxan-2-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039189
     RDKit          3D
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose
 55 57  0  0  0  0  0  0  0  0999 V2000
    1.9079    0.0520   -0.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    0.1837    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227   -0.5560    1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -1.5974    1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -2.2504    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487   -2.8165   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033   -3.5608   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052   -3.8137   -2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702   -3.2823   -2.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -2.5162   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    1.2604    1.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    2.0586    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    1.8465    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    0.7849    0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857   -0.3642    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -0.3937    1.9057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -1.4582   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -1.3585   -1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619   -2.4054   -2.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3975   -2.3509   -3.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045   -3.5300   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668   -4.5618   -2.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878   -3.6231   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286   -4.7481    0.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188   -2.5751    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048    3.0166    0.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    3.8422    1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206    5.0144    1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900    5.8012    0.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916    4.3157    1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484    4.3185    2.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    3.5068    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    4.0859   -0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -0.2233    2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127   -2.0460    2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7596   -2.6439    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713   -3.9932   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639   -4.3980   -3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755   -3.4688   -2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945   -2.2167   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    1.7285   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231    1.6356    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -0.4715   -1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105   -1.5845   -4.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831   -4.5601   -3.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485   -5.5384    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490   -2.6935    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    3.2764    2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314    4.6093    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626    5.5854    2.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    6.7365    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308    5.3945    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    4.8810    2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382    3.6301    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    4.0354   -1.4649 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  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 13 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 10  5  1  0
 32 12  1  0
 25 17  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 13 42  1  0
 18 43  1  0
 20 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  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       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2   11                                                       
CONECT    5    3   11                                                       
CONECT    6    7   11                                                       
CONECT    7    6   16                                                       
CONECT    8   12   13                                                       
CONECT    9   12   14                                                       
CONECT   10   15   23                                                       
CONECT   11    4    5    6                                                  
CONECT   12    8    9   21                                                  
CONECT   13    8   17   24                                                  
CONECT   14    9   17   25                                                  
CONECT   15   10   18   31                                                  
CONECT   16    7   26   32                                                  
CONECT   17   13   14   27                                                  
CONECT   18   15   19   28                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19   22   32                                                  
CONECT   21   12   30   33                                                  
CONECT   22   20   31   33                                                  
CONECT   23   10                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   21                                                            
CONECT   31   15   22                                                       
CONECT   32   16   20                                                       
CONECT   33   21   22                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0039189
HETATM    1  O1  UNL     1       1.908   0.052  -0.608  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.042   0.184   0.599  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.823  -0.556   1.549  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.541  -1.597   1.319  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.687  -2.250   0.041  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.949  -2.816  -0.263  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.203  -3.561  -1.370  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.205  -3.814  -2.292  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.970  -3.282  -2.027  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.719  -2.516  -0.879  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.284   1.260   1.124  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.478   2.059   0.283  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.953   1.846   0.736  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.529   0.785   0.013  1.00  0.00           O  
HETATM   15  C12 UNL     1      -1.986  -0.364   0.655  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.853  -0.394   1.906  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.580  -1.458  -0.093  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.694  -1.358  -1.461  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.262  -2.405  -2.171  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.397  -2.351  -3.542  1.00  0.00           O  
HETATM   21  C16 UNL     1      -3.705  -3.530  -1.508  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.267  -4.562  -2.231  1.00  0.00           O  
HETATM   23  C17 UNL     1      -3.588  -3.623  -0.145  1.00  0.00           C  
HETATM   24  O7  UNL     1      -4.029  -4.748   0.535  1.00  0.00           O  
HETATM   25  C18 UNL     1      -3.019  -2.575   0.570  1.00  0.00           C  
HETATM   26  O8  UNL     1      -1.705   3.017   0.605  1.00  0.00           O  
HETATM   27  C19 UNL     1      -1.287   3.842   1.659  1.00  0.00           C  
HETATM   28  C20 UNL     1      -2.221   5.014   1.818  1.00  0.00           C  
HETATM   29  O9  UNL     1      -2.290   5.801   0.693  1.00  0.00           O  
HETATM   30  C21 UNL     1       0.092   4.316   1.344  1.00  0.00           C  
HETATM   31  O10 UNL     1       0.848   4.318   2.529  1.00  0.00           O  
HETATM   32  C22 UNL     1       0.837   3.507   0.337  1.00  0.00           C  
HETATM   33  O11 UNL     1       0.571   4.086  -0.926  1.00  0.00           O  
HETATM   34  H1  UNL     1       2.838  -0.223   2.623  1.00  0.00           H  
HETATM   35  H2  UNL     1       4.113  -2.046   2.199  1.00  0.00           H  
HETATM   36  H3  UNL     1       5.760  -2.644   0.431  1.00  0.00           H  
HETATM   37  H4  UNL     1       6.171  -3.993  -1.602  1.00  0.00           H  
HETATM   38  H5  UNL     1       4.364  -4.398  -3.185  1.00  0.00           H  
HETATM   39  H6  UNL     1       2.176  -3.469  -2.736  1.00  0.00           H  
HETATM   40  H7  UNL     1       1.694  -2.217  -0.728  1.00  0.00           H  
HETATM   41  H8  UNL     1       0.531   1.729  -0.779  1.00  0.00           H  
HETATM   42  H9  UNL     1      -0.923   1.636   1.824  1.00  0.00           H  
HETATM   43  H10 UNL     1      -2.340  -0.472  -1.939  1.00  0.00           H  
HETATM   44  H11 UNL     1      -3.110  -1.584  -4.120  1.00  0.00           H  
HETATM   45  H12 UNL     1      -4.383  -4.560  -3.229  1.00  0.00           H  
HETATM   46  H13 UNL     1      -4.449  -5.538   0.073  1.00  0.00           H  
HETATM   47  H14 UNL     1      -2.949  -2.693   1.633  1.00  0.00           H  
HETATM   48  H15 UNL     1      -1.266   3.276   2.617  1.00  0.00           H  
HETATM   49  H16 UNL     1      -3.231   4.609   2.047  1.00  0.00           H  
HETATM   50  H17 UNL     1      -1.863   5.585   2.712  1.00  0.00           H  
HETATM   51  H18 UNL     1      -1.958   6.737   0.834  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.031   5.395   1.039  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.653   4.881   2.402  1.00  0.00           H  
HETATM   54  H21 UNL     1       1.938   3.630   0.549  1.00  0.00           H  
HETATM   55  H22 UNL     1       1.410   4.035  -1.465  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4   34
CONECT    4    5   35
CONECT    5    6    6   10
CONECT    6    7   36
CONECT    7    8    8   37
CONECT    8    9   38
CONECT    9   10   10   39
CONECT   10   40
CONECT   11   12
CONECT   12   13   32   41
CONECT   13   14   26   42
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   18   25
CONECT   18   19   43
CONECT   19   20   21   21
CONECT   20   44
CONECT   21   22   23
CONECT   22   45
CONECT   23   24   25   25
CONECT   24   46
CONECT   25   47
CONECT   26   27
CONECT   27   28   30   48
CONECT   28   29   49   50
CONECT   29   51
CONECT   30   31   32   52
CONECT   31   53
CONECT   32   33   54
CONECT   33   55
END

HMDB0039189
     RDKit          3D
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose
 55 57  0  0  0  0  0  0  0  0999 V2000
    1.9079    0.0520   -0.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    0.1837    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227   -0.5560    1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -1.5974    1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -2.2504    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487   -2.8165   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033   -3.5608   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052   -3.8137   -2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702   -3.2823   -2.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -2.5162   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    1.2604    1.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    2.0586    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    1.8465    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    0.7849    0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857   -0.3642    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -0.3937    1.9057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -1.4582   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -1.3585   -1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619   -2.4054   -2.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3975   -2.3509   -3.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045   -3.5300   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668   -4.5618   -2.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878   -3.6231   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286   -4.7481    0.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188   -2.5751    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048    3.0166    0.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    3.8422    1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206    5.0144    1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900    5.8012    0.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916    4.3157    1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484    4.3185    2.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    3.5068    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    4.0859   -0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -0.2233    2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127   -2.0460    2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7596   -2.6439    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713   -3.9932   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639   -4.3980   -3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755   -3.4688   -2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945   -2.2167   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    1.7285   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231    1.6356    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -0.4715   -1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105   -1.5845   -4.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831   -4.5601   -3.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485   -5.5384    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490   -2.6935    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    3.2764    2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314    4.6093    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626    5.5854    2.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    6.7365    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308    5.3945    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    4.8810    2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382    3.6301    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    4.0354   -1.4649 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  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 13 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 10  5  1  0
 32 12  1  0
 25 17  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 13 42  1  0
 18 43  1  0
 20 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Cinnamoyl-1-galloyl-b-D-glucopyranose	Generator
2-Cinnamoyl-1-galloyl-β-D-glucopyranose	Generator
4,5-Dihydroxy-6-(hydroxymethyl)-3-{[(2Z)-3-phenylprop-2-enoyl]oxy}oxan-2-yl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₂₂H₂₂O₁₁

Average Molecular Weight

462.4035

Monoisotopic Molecular Weight

462.116211546

IUPAC Name

4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2Z)-3-phenylprop-2-enoyl]oxy}oxan-2-yl 3,4,5-trihydroxybenzoate

Traditional Name

4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2Z)-3-phenylprop-2-enoyl]oxy}oxan-2-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

56994-83-3

SMILES

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

InChI Identifier

InChI=1S/C22H22O11/c23-10-15-18(28)19(29)20(32-16(26)7-6-11-4-2-1-3-5-11)22(31-15)33-21(30)12-8-13(24)17(27)14(25)9-12/h1-9,15,18-20,22-25,27-29H,10H2/b7-6-

InChI Key

FISMJUPMCGKNNX-SREVYHEPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Oxane
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
1,2-diol
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a hydrolyzable tannin (CPD-8947 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039189)
Cytoplasm (HMDB: HMDB0039189)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039189)

Source

Exogenous

Exogenous (HMDB: HMDB0039189)

Food

Food (HMDB: HMDB0039189)

Vegetable

Stalk vegetable

Garden rhubarb (FooDB: FOOD00154)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0039189)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039189)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	190 - 193 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3663 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.85 g/L	ALOGPS
logP	1.39	ALOGPS
logP	1.69	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.08	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	111.26 m³·mol⁻¹	ChemAxon
Polarizability	45.05 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	200.409	30932474
DeepCCS	[M-H]-	198.014	30932474
DeepCCS	[M-2H]-	230.896	30932474
DeepCCS	[M+Na]+	206.322	30932474
AllCCS	[M+H]+	205.6	32859911
AllCCS	[M+H-H2O]+	203.4	32859911
AllCCS	[M+NH4]+	207.5	32859911
AllCCS	[M+Na]+	208.1	32859911
AllCCS	[M-H]-	199.2	32859911
AllCCS	[M+Na-2H]-	199.7	32859911
AllCCS	[M+HCOO]-	200.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose	OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)\C=C/C2=CC=CC=C2)C(O)C1O	5780.1	Standard polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose	OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)\C=C/C2=CC=CC=C2)C(O)C1O	4375.3	Standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose	OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)\C=C/C2=CC=CC=C2)C(O)C1O	4215.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O)C1O	4177.7	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O)=C1O	4096.9	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)/C=C\C2=CC=CC=C2)C=C1O	4066.3	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)/C=C\C1=CC=CC=C1	4155.7	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,1TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C1O	4146.2	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O)C1O	4004.4	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,2TMS,isomer #10	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)/C=C\C2=CC=CC=C2)C=C1O	3943.1	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,2TMS,isomer #11	C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C1O[Si](C)(C)C	4022.6	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O)C1O	3967.8	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O[Si](C)(C)C)C1O	4059.3	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O)C1O[Si](C)(C)C	4104.9	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,2TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O)=C1O	3964.4	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O)=C1O	3976.7	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O[Si](C)(C)C)=C1O	3978.5	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O)=C1O[Si](C)(C)C	3946.7	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,2TMS,isomer #9	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)/C=C\C2=CC=CC=C2)C=C1O	3944.1	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O)C1O	3931.4	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O)=C1O[Si](C)(C)C	3890.7	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O[Si](C)(C)C)=C1O	3919.6	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O)=C1O[Si](C)(C)C	3866.8	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3887.0	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TMS,isomer #14	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)/C=C\C2=CC=CC=C2)C=C1O	3876.9	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O)C1O	3870.6	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O[Si](C)(C)C)C1O	3922.0	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O)C1O[Si](C)(C)C	3964.3	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O[Si](C)(C)C)C1O	3898.2	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O)C1O[Si](C)(C)C	3951.8	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4040.2	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O)=C1O	3902.9	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O[Si](C)(C)C)=C1O	3928.7	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O)C1O	3853.5	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,4TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3868.0	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,4TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3835.7	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O[Si](C)(C)C)C1O	3882.6	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O)C1O[Si](C)(C)C	3944.1	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O[Si](C)(C)C)C1O	3846.1	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O)C1O[Si](C)(C)C	3911.7	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3917.2	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3899.7	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,4TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O[Si](C)(C)C)=C1O	3850.4	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,4TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O)=C1O[Si](C)(C)C	3815.3	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O[Si](C)(C)C)C1O	3833.0	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O)C1O[Si](C)(C)C	3886.9	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3888.5	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3866.8	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,5TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3805.7	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3845.3	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O)C1O	4381.1	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O)=C1O	4352.1	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)/C=C\C2=CC=CC=C2)C=C1O	4305.0	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)/C=C\C1=CC=CC=C1	4393.4	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C1O	4383.2	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O)C1O	4421.1	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C\C2=CC=CC=C2)C=C1O	4423.7	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C1O[Si](C)(C)C(C)(C)C	4481.3	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O)C1O	4417.0	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4475.1	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4519.3	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O)=C1O	4430.5	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O)=C1O	4432.1	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4446.3	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4400.4	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)/C=C\C2=CC=CC=C2)C=C1O	4427.5	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O)C1O	4567.9	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4518.5	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4569.8	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4497.2	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4502.8	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C\C2=CC=CC=C2)C=C1O	4555.0	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O)C1O	4508.6	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4562.2	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4617.1	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4568.5	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4625.6	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)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	4674.1	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O)=C1O	4543.5	Semi standard non polar	33892256
2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)/C=C\C2=CC=CC=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4581.1	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 - 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-6921300000-3569693609dbbbb443ec	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose GC-MS (3 TMS) - 70eV, Positive	splash10-0hh9-2921003000-e09bbdd1c99d0794b710	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose GC-MS (TMS_3_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose GC-MS (TMS_4_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose GC-MS (TMS_4_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose GC-MS (TMS_5_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Cinnamoyl-1-galloyl-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 - 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose GC-MS ("2-Cinnamoyl-1-galloyl-beta-D-glucopyranose,3TMS,#8" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose 10V, Positive-QTOF	splash10-0fk9-0911100000-45cb4cdc5fe416a0b318	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose 20V, Positive-QTOF	splash10-0udi-0900000000-589ca006913a6b5eaaea	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose 40V, Positive-QTOF	splash10-0ufr-1900000000-a5b6134ac7543583e925	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose 10V, Negative-QTOF	splash10-0i01-0912200000-0b69d2a4b25e187cbc73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose 20V, Negative-QTOF	splash10-00mk-0900000000-275622fee2ec35709fc2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose 40V, Negative-QTOF	splash10-0fba-1900000000-47242fd4341736265f9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose 10V, Positive-QTOF	splash10-004i-0290000000-c5f7c61ecca26398f613	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose 20V, Positive-QTOF	splash10-0udi-2900000000-196d59f7551ac787d03f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose 40V, Positive-QTOF	splash10-0udi-3900100000-62acae03545147b4dfc2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose 10V, Negative-QTOF	splash10-03dl-0635900000-a3737607869a64c8f823	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose 20V, Negative-QTOF	splash10-0fvi-0921000000-553a13438e70efb81a10	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose 40V, Negative-QTOF	splash10-004i-6901100000-8a2ec94ed15f0b52936a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018717

KNApSAcK ID

C00055239

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

131752569

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1874991

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 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose (HMDB0039189)

MOL for HMDB0039189 (2-Cinnamoyl-1-galloyl-beta-D-glucopyranose)

3D MOL for HMDB0039189 (2-Cinnamoyl-1-galloyl-beta-D-glucopyranose)

3D SDF for HMDB0039189 (2-Cinnamoyl-1-galloyl-beta-D-glucopyranose)

3D-SDF for HMDB0039189 (2-Cinnamoyl-1-galloyl-beta-D-glucopyranose)

PDB for HMDB0039189 (2-Cinnamoyl-1-galloyl-beta-D-glucopyranose)

3D PDB for HMDB0039189 (2-Cinnamoyl-1-galloyl-beta-D-glucopyranose)

SMILES for HMDB0039189 (2-Cinnamoyl-1-galloyl-beta-D-glucopyranose)

INCHI for HMDB0039189 (2-Cinnamoyl-1-galloyl-beta-D-glucopyranose)

Structure for HMDB0039189 (2-Cinnamoyl-1-galloyl-beta-D-glucopyranose)

3D Structure for HMDB0039189 (2-Cinnamoyl-1-galloyl-beta-D-glucopyranose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra