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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:34:01 UTC

Update Date

2022-03-07 02:56:06 UTC

HMDB ID

HMDB0039195

Secondary Accession Numbers

HMDB39195

Metabolite Identification

Common Name

6-Cinnamoyl-1-galloylglucose

Description

6-Cinnamoyl-1-galloylglucose 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). 6-Cinnamoyl-1-galloylglucose has been detected, but not quantified in, green vegetables. This could make 6-cinnamoyl-1-galloylglucose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-Cinnamoyl-1-galloylglucose.

Structure

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


  Mrv0541 05061310562D          

 33 35  0  0  0  0            999 V2000
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    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
  -10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    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
  -11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    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 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  2  0  0  0  0
 31 10  1  0  0  0  0
 31 16  1  0  0  0  0
 32 15  1  0  0  0  0
 32 22  1  0  0  0  0
 33 21  1  0  0  0  0
 33 22  1  0  0  0  0
M  END

HMDB0039195
     RDKit          3D
6-Cinnamoyl-1-galloylglucose
 55 57  0  0  0  0  0  0  0  0999 V2000
    3.0959   -0.3356   -1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793   -0.1254   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110    0.9352    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    1.8342    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600    1.9482   -0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153    3.2594   -1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    3.5354   -2.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.4731   -2.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4700    1.1929   -2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016    0.9017   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -1.0405   -0.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -2.1136   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -2.9734   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937   -2.2853   -0.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   -1.6575    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   -0.8776    0.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    0.4492    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253    0.9828    1.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048    1.2386    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723    2.5652    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257    3.3083    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685    4.6372    1.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1004    2.6897    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2425    3.4384    0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0727    1.3553    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1947    0.6902   -0.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8796    0.6372    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -2.7629    1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678   -3.6876    1.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774   -3.3600    1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   -4.4063    2.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863   -3.7875    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -3.7285    0.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    0.9947    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    2.5894    1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4339    4.1018   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074    4.5642   -2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6276    2.6927   -3.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    0.3596   -2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -0.1403   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -1.7620   -2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -2.7376   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027   -3.7251   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -1.0264    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    3.0383    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1629    5.1263    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1516    3.1376    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0699    1.1718   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805   -0.3967   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -2.3513    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -3.7202    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -2.5573    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -4.8847    2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604   -4.8856    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980   -4.5196    0.9960 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
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 15 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 10  5  1  0
 32 13  1  0
 27 19  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
 12 42  1  0
 13 43  1  0
 15 44  1  0
 20 45  1  0
 22 46  1  0
 24 47  1  0
 26 48  1  0
 27 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 05061310562D          

 33 35  0  0  0  0            999 V2000
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    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
  -10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    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
  -11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    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 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  2  0  0  0  0
 31 10  1  0  0  0  0
 31 16  1  0  0  0  0
 32 15  1  0  0  0  0
 32 22  1  0  0  0  0
 33 21  1  0  0  0  0
 33 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039195

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(COC(=O)\C=C/C2=CC=CC=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O

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

> <INCHI_KEY>
REBRERQNUHGTMS-SREVYHEPSA-N

> <FORMULA>
C22H22O11

> <MOLECULAR_WEIGHT>
462.4035

> <EXACT_MASS>
462.116211546

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
45.16331963887441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.685955383666667

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.239171364856418

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.082702010277215

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491129541618603

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
111.25579999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.27e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039195
     RDKit          3D
6-Cinnamoyl-1-galloylglucose
 55 57  0  0  0  0  0  0  0  0999 V2000
    3.0959   -0.3356   -1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793   -0.1254   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110    0.9352    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    1.8342    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600    1.9482   -0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153    3.2594   -1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    3.5354   -2.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.4731   -2.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4700    1.1929   -2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016    0.9017   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -1.0405   -0.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -2.1136   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -2.9734   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937   -2.2853   -0.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   -1.6575    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   -0.8776    0.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    0.4492    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253    0.9828    1.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048    1.2386    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723    2.5652    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257    3.3083    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685    4.6372    1.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1004    2.6897    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2425    3.4384    0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0727    1.3553    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1947    0.6902   -0.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8796    0.6372    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -2.7629    1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678   -3.6876    1.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774   -3.3600    1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   -4.4063    2.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863   -3.7875    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -3.7285    0.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    0.9947    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    2.5894    1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4339    4.1018   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074    4.5642   -2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6276    2.6927   -3.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    0.3596   -2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -0.1403   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -1.7620   -2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -2.7376   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027   -3.7251   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -1.0264    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    3.0383    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1629    5.1263    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1516    3.1376    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0699    1.1718   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805   -0.3967   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -2.3513    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -3.7202    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -2.5573    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -4.8847    2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604   -4.8856    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980   -4.5196    0.9960 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
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 15 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 10  5  1  0
 32 13  1  0
 27 19  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
 12 42  1  0
 13 43  1  0
 15 44  1  0
 20 45  1  0
 22 46  1  0
 24 47  1  0
 26 48  1  0
 27 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      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.671   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.004   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -20.005  -6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -22.673  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -22.673  -5.390   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -12.003   2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -14.671   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -17.338   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -10.669   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -17.338  -0.770   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   31                                                       
CONECT   11    4    5    6                                                  
CONECT   12    8    9   21                                                  
CONECT   13    8   17   23                                                  
CONECT   14    9   17   24                                                  
CONECT   15   10   18   32                                                  
CONECT   16    7   25   31                                                  
CONECT   17   13   14   26                                                  
CONECT   18   15   19   27                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   22   29                                                  
CONECT   21   12   30   33                                                  
CONECT   22   20   32   33                                                  
CONECT   23   13                                                            
CONECT   24   14                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   10   16                                                       
CONECT   32   15   22                                                       
CONECT   33   21   22                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0039195
HETATM    1  O1  UNL     1       3.096  -0.336  -1.719  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.479  -0.125  -0.675  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.711   0.935   0.240  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.632   1.834   0.199  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.660   1.948  -0.792  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.015   3.259  -1.194  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.056   3.535  -2.027  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.798   2.473  -2.499  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.470   1.193  -2.119  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.402   0.902  -1.261  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.458  -1.041  -0.393  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.207  -2.114  -1.295  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.073  -2.973  -0.795  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.094  -2.285  -0.659  1.00  0.00           O  
HETATM   15  C12 UNL     1      -1.328  -1.658   0.530  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.478  -0.878   0.451  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.478   0.449   0.787  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.425   0.983   1.175  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.705   1.239   0.693  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.772   2.565   1.012  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.926   3.308   0.923  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.969   4.637   1.250  1.00  0.00           O  
HETATM   23  C17 UNL     1      -6.100   2.690   0.484  1.00  0.00           C  
HETATM   24  O7  UNL     1      -7.242   3.438   0.400  1.00  0.00           O  
HETATM   25  C18 UNL     1      -6.073   1.355   0.153  1.00  0.00           C  
HETATM   26  O8  UNL     1      -7.195   0.690  -0.285  1.00  0.00           O  
HETATM   27  C19 UNL     1      -4.880   0.637   0.258  1.00  0.00           C  
HETATM   28  C20 UNL     1      -1.464  -2.763   1.589  1.00  0.00           C  
HETATM   29  O9  UNL     1      -2.368  -3.688   1.078  1.00  0.00           O  
HETATM   30  C21 UNL     1      -0.077  -3.360   1.693  1.00  0.00           C  
HETATM   31  O10 UNL     1      -0.148  -4.406   2.605  1.00  0.00           O  
HETATM   32  C22 UNL     1       0.486  -3.787   0.394  1.00  0.00           C  
HETATM   33  O11 UNL     1       1.894  -3.729   0.466  1.00  0.00           O  
HETATM   34  H1  UNL     1       2.000   0.995   1.107  1.00  0.00           H  
HETATM   35  H2  UNL     1       3.615   2.589   1.018  1.00  0.00           H  
HETATM   36  H3  UNL     1       4.434   4.102  -0.824  1.00  0.00           H  
HETATM   37  H4  UNL     1       6.307   4.564  -2.321  1.00  0.00           H  
HETATM   38  H5  UNL     1       7.628   2.693  -3.165  1.00  0.00           H  
HETATM   39  H6  UNL     1       7.063   0.360  -2.498  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.279  -0.140  -0.972  1.00  0.00           H  
HETATM   41  H8  UNL     1       0.935  -1.762  -2.299  1.00  0.00           H  
HETATM   42  H9  UNL     1       2.098  -2.738  -1.370  1.00  0.00           H  
HETATM   43  H10 UNL     1      -0.103  -3.725  -1.627  1.00  0.00           H  
HETATM   44  H11 UNL     1      -0.492  -1.026   0.889  1.00  0.00           H  
HETATM   45  H12 UNL     1      -2.856   3.038   1.352  1.00  0.00           H  
HETATM   46  H13 UNL     1      -4.163   5.126   1.567  1.00  0.00           H  
HETATM   47  H14 UNL     1      -8.152   3.138   0.105  1.00  0.00           H  
HETATM   48  H15 UNL     1      -8.070   1.172  -0.373  1.00  0.00           H  
HETATM   49  H16 UNL     1      -4.881  -0.397  -0.004  1.00  0.00           H  
HETATM   50  H17 UNL     1      -1.759  -2.351   2.557  1.00  0.00           H  
HETATM   51  H18 UNL     1      -2.355  -3.720   0.092  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.579  -2.557   2.127  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.721  -4.885   2.705  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.260  -4.886   0.269  1.00  0.00           H  
HETATM   55  H22 UNL     1       2.198  -4.520   0.996  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   41   42
CONECT   13   14   32   43
CONECT   14   15
CONECT   15   16   28   44
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   20   27
CONECT   20   21   45
CONECT   21   22   23   23
CONECT   22   46
CONECT   23   24   25
CONECT   24   47
CONECT   25   26   27   27
CONECT   26   48
CONECT   27   49
CONECT   28   29   30   50
CONECT   29   51
CONECT   30   31   32   52
CONECT   31   53
CONECT   32   33   54
CONECT   33   55
END

HMDB0039195
     RDKit          3D
6-Cinnamoyl-1-galloylglucose
 55 57  0  0  0  0  0  0  0  0999 V2000
    3.0959   -0.3356   -1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793   -0.1254   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110    0.9352    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    1.8342    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600    1.9482   -0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153    3.2594   -1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    3.5354   -2.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.4731   -2.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4700    1.1929   -2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016    0.9017   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -1.0405   -0.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -2.1136   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -2.9734   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937   -2.2853   -0.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   -1.6575    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   -0.8776    0.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    0.4492    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253    0.9828    1.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048    1.2386    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723    2.5652    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257    3.3083    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685    4.6372    1.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1004    2.6897    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2425    3.4384    0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0727    1.3553    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1947    0.6902   -0.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8796    0.6372    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -2.7629    1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678   -3.6876    1.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774   -3.3600    1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   -4.4063    2.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863   -3.7875    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -3.7285    0.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    0.9947    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    2.5894    1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4339    4.1018   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074    4.5642   -2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6276    2.6927   -3.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    0.3596   -2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -0.1403   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -1.7620   -2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -2.7376   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027   -3.7251   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -1.0264    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    3.0383    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1629    5.1263    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1516    3.1376    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0699    1.1718   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805   -0.3967   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -2.3513    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -3.7202    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -2.5573    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -4.8847    2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604   -4.8856    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980   -4.5196    0.9960 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
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 15 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 10  5  1  0
 32 13  1  0
 27 19  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
 12 42  1  0
 13 43  1  0
 15 44  1  0
 20 45  1  0
 22 46  1  0
 24 47  1  0
 26 48  1  0
 27 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
3,4,5-Trihydroxy-6-({[(2Z)-3-phenylprop-2-enoyl]oxy}methyl)oxan-2-yl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₂₂H₂₂O₁₁

Average Molecular Weight

462.4035

Monoisotopic Molecular Weight

462.116211546

IUPAC Name

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

Traditional Name

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

CAS Registry Number

115746-69-5

SMILES

OC1C(COC(=O)\C=C/C2=CC=CC=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O

InChI Identifier

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

InChI Key

REBRERQNUHGTMS-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
Cinnamic acid ester
Cinnamic acid or derivatives
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Styrene
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Polyol
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039195)
Cytoplasm (HMDB: HMDB0039195)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039195)

Source

Exogenous

Food

Food (HMDB: HMDB0039195)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0039195)

Not Available

Nutrient (HMDB: HMDB0039195)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.83 g/L	ALOGPS
logP	1.24	ALOGPS
logP	1.69	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.08	ChemAxon
pKa (Strongest Basic)	-3.6	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	45.16 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]+	213.462	30932474
DeepCCS	[M-H]-	211.067	30932474
DeepCCS	[M-2H]-	243.949	30932474
DeepCCS	[M+Na]+	219.375	30932474
AllCCS	[M+H]+	205.7	32859911
AllCCS	[M+H-H2O]+	203.6	32859911
AllCCS	[M+NH4]+	207.7	32859911
AllCCS	[M+Na]+	208.2	32859911
AllCCS	[M-H]-	199.4	32859911
AllCCS	[M+Na-2H]-	200.0	32859911
AllCCS	[M+HCOO]-	200.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Cinnamoyl-1-galloylglucose	OC1C(COC(=O)\C=C/C2=CC=CC=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	6081.0	Standard polar	33892256
6-Cinnamoyl-1-galloylglucose	OC1C(COC(=O)\C=C/C2=CC=CC=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4303.8	Standard non polar	33892256
6-Cinnamoyl-1-galloylglucose	OC1C(COC(=O)\C=C/C2=CC=CC=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4282.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Cinnamoyl-1-galloylglucose,1TMS,isomer #1	C[Si](C)(C)OC1C(COC(=O)/C=C\C2=CC=CC=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4205.8	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O)C2O)=CC(O)=C1O	4138.2	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O)C2O)C=C1O	4109.1	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,1TMS,isomer #4	C[Si](C)(C)OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(COC(=O)/C=C\C2=CC=CC=C2)C(O)C1O	4204.8	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(COC(=O)/C=C\C2=CC=CC=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	4182.9	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,2TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	4023.5	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,2TMS,isomer #10	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1O	4010.1	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,2TMS,isomer #11	C[Si](C)(C)OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(COC(=O)/C=C\C2=CC=CC=C2)C(O)C1O[Si](C)(C)C	4094.7	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,2TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1O	4006.5	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,2TMS,isomer #3	C[Si](C)(C)OC1C(COC(=O)/C=C\C2=CC=CC=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	4136.9	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,2TMS,isomer #4	C[Si](C)(C)OC1C(COC(=O)/C=C\C2=CC=CC=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	4096.3	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,2TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4002.8	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4029.5	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4035.2	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	3991.1	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,2TMS,isomer #9	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1O	4004.5	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	3981.3	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	3940.1	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3986.1	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3934.0	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3916.5	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TMS,isomer #14	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	3961.8	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4006.8	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	3984.4	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	3936.8	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	3970.6	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	4000.3	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TMS,isomer #7	C[Si](C)(C)OC1C(COC(=O)/C=C\C2=CC=CC=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4096.9	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	3977.0	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	3982.3	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,4TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	3985.3	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,4TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3919.7	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,4TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3904.0	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,4TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	3952.0	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,4TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	3929.3	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,4TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3987.4	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,4TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3960.3	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,4TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3909.8	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,4TMS,isomer #7	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	3965.2	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,4TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3936.7	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,4TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3909.6	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,5TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3949.6	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,5TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3926.8	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,5TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3920.0	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,5TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3933.5	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,5TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3888.4	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,6TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3908.1	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COC(=O)/C=C\C2=CC=CC=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4443.5	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O)C2O)=CC(O)=C1O	4398.0	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O)C2O)C=C1O	4356.7	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(COC(=O)/C=C\C2=CC=CC=C2)C(O)C1O	4449.7	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)/C=C\C2=CC=CC=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	4434.7	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	4499.3	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	4489.8	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(COC(=O)/C=C\C2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4554.4	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O	4491.7	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COC(=O)/C=C\C2=CC=CC=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4582.8	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COC(=O)/C=C\C2=CC=CC=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4546.8	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4505.0	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4502.3	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4515.7	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4464.4	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	4505.4	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4647.1	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4591.4	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4637.8	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4571.9	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4565.4	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	4650.1	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4672.5	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4641.2	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4576.9	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	4662.3	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	4685.2	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(COC(=O)/C=C\C2=CC=CC=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4738.6	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4638.4	Semi standard non polar	33892256
6-Cinnamoyl-1-galloylglucose,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C\C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4649.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1-galloylglucose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ue9-1941200000-fad62e9e3ba1ce2726f2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1-galloylglucose GC-MS (3 TMS) - 70eV, Positive	splash10-03e9-4961138000-cc03a241381c8bccd248	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1-galloylglucose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1-galloylglucose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Cinnamoyl-1-galloylglucose 10V, Positive-QTOF	splash10-0fk9-0910200000-76b47b4610ebe2ac41d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Cinnamoyl-1-galloylglucose 20V, Positive-QTOF	splash10-0uk9-0900000000-78146bc73666c70e9b98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Cinnamoyl-1-galloylglucose 40V, Positive-QTOF	splash10-0udi-1900000000-a5e41451c96f55188753	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Cinnamoyl-1-galloylglucose 10V, Negative-QTOF	splash10-0hka-0910100000-52840c562073a8dec188	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Cinnamoyl-1-galloylglucose 20V, Negative-QTOF	splash10-00mk-0900000000-e999cac5c933b5ecc557	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Cinnamoyl-1-galloylglucose 40V, Negative-QTOF	splash10-0fvj-1900000000-655b3efbc6d8d0b498ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Cinnamoyl-1-galloylglucose 10V, Positive-QTOF	splash10-0h3u-0920300000-9fab4a20e4d036e4e906	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Cinnamoyl-1-galloylglucose 20V, Positive-QTOF	splash10-0udi-0910000000-b4b7e0de2e2fd0a573f5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Cinnamoyl-1-galloylglucose 40V, Positive-QTOF	splash10-0udi-0900000000-863779b123f7b11e7b17	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Cinnamoyl-1-galloylglucose 10V, Negative-QTOF	splash10-014i-0910200000-6ab44548140fb54aa05e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Cinnamoyl-1-galloylglucose 20V, Negative-QTOF	splash10-0udi-0911100000-525ab209097bc1d02441	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Cinnamoyl-1-galloylglucose 40V, Negative-QTOF	splash10-0fb9-3900000000-49b7126705072df8b6a1	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

FDB018723

KNApSAcK ID

C00055463

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

131752573

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 6-Cinnamoyl-1-galloylglucose (HMDB0039195)

MOL for HMDB0039195 (6-Cinnamoyl-1-galloylglucose)

3D MOL for HMDB0039195 (6-Cinnamoyl-1-galloylglucose)

3D SDF for HMDB0039195 (6-Cinnamoyl-1-galloylglucose)

3D-SDF for HMDB0039195 (6-Cinnamoyl-1-galloylglucose)

PDB for HMDB0039195 (6-Cinnamoyl-1-galloylglucose)

3D PDB for HMDB0039195 (6-Cinnamoyl-1-galloylglucose)

SMILES for HMDB0039195 (6-Cinnamoyl-1-galloylglucose)

INCHI for HMDB0039195 (6-Cinnamoyl-1-galloylglucose)

Structure for HMDB0039195 (6-Cinnamoyl-1-galloylglucose)

3D Structure for HMDB0039195 (6-Cinnamoyl-1-galloylglucose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra