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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:33:56 UTC

Update Date

2022-03-07 02:56:06 UTC

HMDB ID

HMDB0039194

Secondary Accession Numbers

HMDB39194

Metabolite Identification

Common Name

6-Cinnamoyl-1,2-digalloylglucose

Description

6-Cinnamoyl-1,2-digalloylglucose 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-1,2-digalloylglucose has been detected, but not quantified in, green vegetables. This could make 6-cinnamoyl-1,2-digalloylglucose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-Cinnamoyl-1,2-digalloylglucose.

Structure

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


  Mrv0541 05061310562D          

 44 47  0  0  0  0            999 V2000
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
   -2.8579   -2.4750    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    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
   -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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.1434    2.0625    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
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
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    1.4289    2.4750    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
   -1.4289    0.0000    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
 13  4  2  0  0  0  0
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 43 26  1  0  0  0  0
 43 27  1  0  0  0  0
 44 28  1  0  0  0  0
 44 29  1  0  0  0  0
M  END

HMDB0039194
     RDKit          3D
6-Cinnamoyl-1,2-digalloylglucose
 70 73  0  0  0  0  0  0  0  0999 V2000
    4.4813   -2.5903    0.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039   -1.4559   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533   -0.8855   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -1.4908    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3029   -1.0009    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7350    0.1774    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042    0.6519    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8578   -0.0796    1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4363   -1.2719    2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1661   -1.7343    1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -0.9788   -0.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -0.6778   -1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -0.6394   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.1300   -1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -0.0277   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090    1.0650   -0.9887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926    2.0909   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    1.9699    1.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4795    3.2838   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    4.2501    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    5.4033    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955    6.3677    1.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601    5.6525   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870    6.8130   -0.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565    4.6943   -1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5202    4.9424   -2.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299    3.5197   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040   -1.3745   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407   -1.4960    0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -1.6582   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   -1.6937   -1.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0087   -1.7877    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8869   -1.7304    1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0231   -1.8488    2.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095   -1.7920    3.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2508   -2.0217    1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3519   -2.1327    2.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3345   -2.0750    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5910   -2.2503   -0.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2013   -1.9578   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -2.4290   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327   -3.1634    0.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -2.0131   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126   -2.9349   -0.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3274    0.0545   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -2.4507    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0753    4.1129    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0898    2.8037   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9040   -1.5923    2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0255   -1.6628    4.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2639   -2.2574    2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2449   -2.9673    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911   -2.1322    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -3.4703   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 41 67  1  0
 42 68  1  0
 43 69  1  0
 44 70  1  0
M  END


  Mrv0541 05061310562D          

 44 47  0  0  0  0            999 V2000
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    1.4289    2.4750    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
   -1.4289    0.0000    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
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21  7  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 29 26  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 21  2  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39 27  2  0  0  0  0
 40 28  2  0  0  0  0
 41 12  1  0  0  0  0
 41 21  1  0  0  0  0
 42 20  1  0  0  0  0
 42 29  1  0  0  0  0
 43 26  1  0  0  0  0
 43 27  1  0  0  0  0
 44 28  1  0  0  0  0
 44 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039194

> <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(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H26O15/c30-16-8-14(9-17(31)22(16)35)27(39)43-26-25(38)24(37)20(12-41-21(34)7-6-13-4-2-1-3-5-13)42-29(26)44-28(40)15-10-18(32)23(36)19(33)11-15/h1-11,20,24-26,29-33,35-38H,12H2/b7-6+

> <INCHI_KEY>
QAVVLMYACCQGJA-VOTSOKGWSA-N

> <FORMULA>
C29H26O15

> <MOLECULAR_WEIGHT>
614.5077

> <EXACT_MASS>
614.127170162

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
59.67153099858346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.2705592673333324

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.392615401287527

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.790917516590532

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649842961601032

> <JCHEM_POLAR_SURFACE_AREA>
249.96999999999994

> <JCHEM_REFRACTIVITY>
147.02050000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039194
     RDKit          3D
6-Cinnamoyl-1,2-digalloylglucose
 70 73  0  0  0  0  0  0  0  0999 V2000
    4.4813   -2.5903    0.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039   -1.4559   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533   -0.8855   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -1.4908    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3029   -1.0009    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7350    0.1774    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042    0.6519    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8578   -0.0796    1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4363   -1.2719    2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1661   -1.7343    1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -0.9788   -0.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -0.6778   -1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -0.6394   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.1300   -1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -0.0277   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090    1.0650   -0.9887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926    2.0909   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    1.9699    1.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4795    3.2838   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    4.2501    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    5.4033    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955    6.3677    1.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601    5.6525   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870    6.8130   -0.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565    4.6943   -1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5202    4.9424   -2.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299    3.5197   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040   -1.3745   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407   -1.4960    0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -1.6582   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   -1.6937   -1.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0087   -1.7877    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8869   -1.7304    1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0231   -1.8488    2.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095   -1.7920    3.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2508   -2.0217    1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3519   -2.1327    2.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3345   -2.0750    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5910   -2.2503   -0.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2013   -1.9578   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -2.4290   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327   -3.1634    0.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -2.0131   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126   -2.9349   -0.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3274    0.0545   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -2.4507    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1119    0.8021   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3615    1.5895    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8785    0.2407    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1170   -1.8551    2.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7952   -2.6715    2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    0.3975   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043   -1.3051   -2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448    0.0508    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540    0.0926    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    4.1129    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129    6.1876    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1881    7.0638   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5228    4.3176   -3.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898    2.8037   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504   -1.4288   -1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040   -1.5923    2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0255   -1.6628    4.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2639   -2.2574    2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6452   -2.2838   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3151   -2.0058   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -3.1906   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -2.9673    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911   -2.1322    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -3.4703   -1.5675 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
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 28 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 10  5  1  0
 43 13  1  0
 27 19  1  0
 40 32  1  0
  3 45  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 20 56  1  0
 22 57  1  0
 24 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 33 62  1  0
 35 63  1  0
 37 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
 43 69  1  0
 44 70  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      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   44  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   13                                                       
CONECT    5    3   13                                                       
CONECT    6    7   13                                                       
CONECT    7    6   21                                                       
CONECT    8   14   16                                                       
CONECT    9   14   17                                                       
CONECT   10   15   18                                                       
CONECT   11   15   19                                                       
CONECT   12   20   41                                                       
CONECT   13    4    5    6                                                  
CONECT   14    8    9   27                                                  
CONECT   15   10   11   28                                                  
CONECT   16    8   22   30                                                  
CONECT   17    9   22   31                                                  
CONECT   18   10   23   32                                                  
CONECT   19   11   23   33                                                  
CONECT   20   12   24   42                                                  
CONECT   21    7   34   41                                                  
CONECT   22   16   17   35                                                  
CONECT   23   18   19   36                                                  
CONECT   24   20   25   37                                                  
CONECT   25   24   26   38                                                  
CONECT   26   25   29   43                                                  
CONECT   27   14   39   43                                                  
CONECT   28   15   40   44                                                  
CONECT   29   26   42   44                                                  
CONECT   30   16                                                            
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   19                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   27                                                            
CONECT   40   28                                                            
CONECT   41   12   21                                                       
CONECT   42   20   29                                                       
CONECT   43   26   27                                                       
CONECT   44   28   29                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0039194
HETATM    1  O1  UNL     1       4.481  -2.590   0.307  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.704  -1.456  -0.266  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.053  -0.886  -0.036  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.952  -1.491   0.702  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.303  -1.001   0.978  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.735   0.177   0.448  1.00  0.00           C  
HETATM    7  C6  UNL     1      10.004   0.652   0.687  1.00  0.00           C  
HETATM    8  C7  UNL     1      10.858  -0.080   1.479  1.00  0.00           C  
HETATM    9  C8  UNL     1      10.436  -1.272   2.022  1.00  0.00           C  
HETATM   10  C9  UNL     1       9.166  -1.734   1.776  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.743  -0.979  -0.951  1.00  0.00           O  
HETATM   12  C10 UNL     1       2.652  -0.678  -1.593  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.389  -0.639  -0.745  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.358  -0.130  -1.555  1.00  0.00           O  
HETATM   15  C12 UNL     1      -0.730  -0.028  -0.637  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.509   1.065  -0.989  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.693   2.091  -0.070  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.125   1.970   1.071  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.480   3.284  -0.319  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.580   4.250   0.680  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.294   5.403   0.531  1.00  0.00           C  
HETATM   22  O6  UNL     1      -3.396   6.368   1.529  1.00  0.00           O  
HETATM   23  C17 UNL     1      -3.960   5.652  -0.661  1.00  0.00           C  
HETATM   24  O7  UNL     1      -4.687   6.813  -0.833  1.00  0.00           O  
HETATM   25  C18 UNL     1      -3.857   4.694  -1.645  1.00  0.00           C  
HETATM   26  O8  UNL     1      -4.520   4.942  -2.836  1.00  0.00           O  
HETATM   27  C19 UNL     1      -3.130   3.520  -1.492  1.00  0.00           C  
HETATM   28  C20 UNL     1      -1.404  -1.374  -0.750  1.00  0.00           C  
HETATM   29  O9  UNL     1      -2.541  -1.496   0.067  1.00  0.00           O  
HETATM   30  C21 UNL     1      -3.788  -1.658  -0.507  1.00  0.00           C  
HETATM   31  O10 UNL     1      -3.866  -1.694  -1.746  1.00  0.00           O  
HETATM   32  C22 UNL     1      -5.009  -1.788   0.298  1.00  0.00           C  
HETATM   33  C23 UNL     1      -4.887  -1.730   1.655  1.00  0.00           C  
HETATM   34  C24 UNL     1      -6.023  -1.849   2.419  1.00  0.00           C  
HETATM   35  O11 UNL     1      -5.909  -1.792   3.805  1.00  0.00           O  
HETATM   36  C25 UNL     1      -7.251  -2.022   1.802  1.00  0.00           C  
HETATM   37  O12 UNL     1      -8.352  -2.133   2.631  1.00  0.00           O  
HETATM   38  C26 UNL     1      -7.335  -2.075   0.430  1.00  0.00           C  
HETATM   39  O13 UNL     1      -8.591  -2.250  -0.144  1.00  0.00           O  
HETATM   40  C27 UNL     1      -6.201  -1.958  -0.353  1.00  0.00           C  
HETATM   41  C28 UNL     1      -0.395  -2.429  -0.478  1.00  0.00           C  
HETATM   42  O14 UNL     1      -0.833  -3.163   0.656  1.00  0.00           O  
HETATM   43  C29 UNL     1       1.008  -2.013  -0.244  1.00  0.00           C  
HETATM   44  O15 UNL     1       1.813  -2.935  -0.961  1.00  0.00           O  
HETATM   45  H1  UNL     1       6.327   0.054  -0.480  1.00  0.00           H  
HETATM   46  H2  UNL     1       6.626  -2.451   1.136  1.00  0.00           H  
HETATM   47  H3  UNL     1       8.112   0.802  -0.183  1.00  0.00           H  
HETATM   48  H4  UNL     1      10.361   1.589   0.267  1.00  0.00           H  
HETATM   49  H5  UNL     1      11.878   0.241   1.706  1.00  0.00           H  
HETATM   50  H6  UNL     1      11.117  -1.855   2.653  1.00  0.00           H  
HETATM   51  H7  UNL     1       8.795  -2.671   2.186  1.00  0.00           H  
HETATM   52  H8  UNL     1       2.756   0.398  -1.985  1.00  0.00           H  
HETATM   53  H9  UNL     1       2.404  -1.305  -2.517  1.00  0.00           H  
HETATM   54  H10 UNL     1       1.545   0.051   0.080  1.00  0.00           H  
HETATM   55  H11 UNL     1      -0.354   0.093   0.399  1.00  0.00           H  
HETATM   56  H12 UNL     1      -2.075   4.113   1.644  1.00  0.00           H  
HETATM   57  H13 UNL     1      -2.913   6.188   2.395  1.00  0.00           H  
HETATM   58  H14 UNL     1      -5.188   7.064  -1.659  1.00  0.00           H  
HETATM   59  H15 UNL     1      -4.523   4.318  -3.631  1.00  0.00           H  
HETATM   60  H16 UNL     1      -3.090   2.804  -2.308  1.00  0.00           H  
HETATM   61  H17 UNL     1      -1.750  -1.429  -1.826  1.00  0.00           H  
HETATM   62  H18 UNL     1      -3.904  -1.592   2.090  1.00  0.00           H  
HETATM   63  H19 UNL     1      -5.026  -1.663   4.249  1.00  0.00           H  
HETATM   64  H20 UNL     1      -9.264  -2.257   2.230  1.00  0.00           H  
HETATM   65  H21 UNL     1      -8.645  -2.284  -1.153  1.00  0.00           H  
HETATM   66  H22 UNL     1      -6.315  -2.006  -1.427  1.00  0.00           H  
HETATM   67  H23 UNL     1      -0.487  -3.191  -1.316  1.00  0.00           H  
HETATM   68  H24 UNL     1      -0.245  -2.967   1.443  1.00  0.00           H  
HETATM   69  H25 UNL     1       1.291  -2.132   0.821  1.00  0.00           H  
HETATM   70  H26 UNL     1       1.255  -3.470  -1.567  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4   45
CONECT    4    5   46
CONECT    5    6    6   10
CONECT    6    7   47
CONECT    7    8    8   48
CONECT    8    9   49
CONECT    9   10   10   50
CONECT   10   51
CONECT   11   12
CONECT   12   13   52   53
CONECT   13   14   43   54
CONECT   14   15
CONECT   15   16   28   55
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   20   27
CONECT   20   21   56
CONECT   21   22   23   23
CONECT   22   57
CONECT   23   24   25
CONECT   24   58
CONECT   25   26   27   27
CONECT   26   59
CONECT   27   60
CONECT   28   29   41   61
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   33   40
CONECT   33   34   62
CONECT   34   35   36   36
CONECT   35   63
CONECT   36   37   38
CONECT   37   64
CONECT   38   39   40   40
CONECT   39   65
CONECT   40   66
CONECT   41   42   43   67
CONECT   42   68
CONECT   43   44   69
CONECT   44   70
END

HMDB0039194
     RDKit          3D
6-Cinnamoyl-1,2-digalloylglucose
 70 73  0  0  0  0  0  0  0  0999 V2000
    4.4813   -2.5903    0.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039   -1.4559   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533   -0.8855   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -1.4908    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3029   -1.0009    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7350    0.1774    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042    0.6519    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8578   -0.0796    1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4363   -1.2719    2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1661   -1.7343    1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -0.9788   -0.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -0.6778   -1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -0.6394   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.1300   -1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -0.0277   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090    1.0650   -0.9887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926    2.0909   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    1.9699    1.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4795    3.2838   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    4.2501    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    5.4033    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955    6.3677    1.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601    5.6525   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870    6.8130   -0.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565    4.6943   -1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5202    4.9424   -2.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299    3.5197   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040   -1.3745   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407   -1.4960    0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -1.6582   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   -1.6937   -1.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0087   -1.7877    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8869   -1.7304    1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0231   -1.8488    2.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095   -1.7920    3.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2508   -2.0217    1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3519   -2.1327    2.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3345   -2.0750    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5910   -2.2503   -0.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2013   -1.9578   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -2.4290   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327   -3.1634    0.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -2.0131   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126   -2.9349   -0.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3274    0.0545   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -2.4507    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1119    0.8021   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3615    1.5895    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8785    0.2407    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1170   -1.8551    2.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7952   -2.6715    2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    0.3975   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043   -1.3051   -2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448    0.0508    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540    0.0926    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    4.1129    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129    6.1876    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1881    7.0638   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5228    4.3176   -3.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898    2.8037   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504   -1.4288   -1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040   -1.5923    2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0255   -1.6628    4.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2639   -2.2574    2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6452   -2.2838   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3151   -2.0058   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -3.1906   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -2.9673    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911   -2.1322    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -3.4703   -1.5675 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
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 28 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 10  5  1  0
 43 13  1  0
 27 19  1  0
 40 32  1  0
  3 45  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 20 56  1  0
 22 57  1  0
 24 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 33 62  1  0
 35 63  1  0
 37 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
 43 69  1  0
 44 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,5-Dihydroxy-6-({[(2E)-3-phenylprop-2-enoyl]oxy}methyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₂₉H₂₆O₁₅

Average Molecular Weight

614.5077

Monoisotopic Molecular Weight

614.127170162

IUPAC Name

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

Traditional Name

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

CAS Registry Number

115746-70-8

SMILES

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

InChI Identifier

InChI=1S/C29H26O15/c30-16-8-14(9-17(31)22(16)35)27(39)43-26-25(38)24(37)20(12-41-21(34)7-6-13-4-2-1-3-5-13)42-29(26)44-28(40)15-10-18(32)23(36)19(33)11-15/h1-11,20,24-26,29-33,35-38H,12H2/b7-6+

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.38 g/L	ALOGPS
logP	3.03	ALOGPS
logP	3.27	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	249.97 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	147.02 m³·mol⁻¹	ChemAxon
Polarizability	59.67 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	228.507	30932474
DeepCCS	[M-H]-	226.682	30932474
DeepCCS	[M-2H]-	259.922	30932474
DeepCCS	[M+Na]+	234.113	30932474
AllCCS	[M+H]+	233.2	32859911
AllCCS	[M+H-H2O]+	232.0	32859911
AllCCS	[M+NH4]+	234.2	32859911
AllCCS	[M+Na]+	234.5	32859911
AllCCS	[M-H]-	225.7	32859911
AllCCS	[M+Na-2H]-	227.3	32859911
AllCCS	[M+HCOO]-	229.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Cinnamoyl-1,2-digalloylglucose	OC1C(COC(=O)\C=C\C2=CC=CC=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	7948.6	Standard polar	33892256
6-Cinnamoyl-1,2-digalloylglucose	OC1C(COC(=O)\C=C\C2=CC=CC=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5303.0	Standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose	OC1C(COC(=O)\C=C\C2=CC=CC=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5743.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Cinnamoyl-1,2-digalloylglucose,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(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5676.3	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5635.7	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5515.0	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,1TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C2O)=CC(O)=C1O	5634.8	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C2O)C=C1O	5514.5	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,1TMS,isomer #6	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)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5653.5	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5483.9	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5364.1	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TMS,isomer #11	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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5378.5	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C2O)=CC(O)=C1O	5320.9	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TMS,isomer #13	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5286.2	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5454.6	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5455.0	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5361.2	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TMS,isomer #17	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C2O[Si](C)(C)C)C=C1O	5378.1	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5418.2	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5482.1	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O[Si](C)(C)C)C2O)C=C1O	5418.1	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TMS,isomer #5	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(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	5580.4	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TMS,isomer #6	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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5456.5	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5394.2	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5320.7	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5456.7	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5384.4	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,3TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5347.5	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,3TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5301.6	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,3TMS,isomer #12	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	5317.4	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,3TMS,isomer #13	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)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5236.2	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,3TMS,isomer #14	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)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5189.9	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,3TMS,isomer #15	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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5305.3	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,3TMS,isomer #16	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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5247.3	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,3TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5234.4	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,3TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5152.4	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,3TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C2O)=CC(O)=C1O	5234.8	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,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)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5285.1	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,3TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C2O)=CC(O)=C1O	5153.0	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5187.8	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,3TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5112.6	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,3TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5258.1	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,3TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5187.9	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,3TMS,isomer #25	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)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5180.7	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,3TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5187.8	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,3TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5112.0	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,3TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5303.4	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,3TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5244.4	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,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)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5239.1	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,3TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5256.2	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5349.9	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,3TMS,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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5304.3	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,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[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5317.6	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,3TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5237.6	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,3TMS,isomer #8	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)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5217.9	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,3TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5382.7	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,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(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5891.3	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5844.0	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5776.0	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C2O)=CC(O)=C1O	5842.7	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C2O)C=C1O	5775.5	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,1TBDMS,isomer #6	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)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5873.5	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5900.4	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TBDMS,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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5782.1	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TBDMS,isomer #11	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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5809.7	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C2O)=CC(O)=C1O	5766.7	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TBDMS,isomer #13	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)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	5754.6	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	5868.4	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5866.6	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5779.3	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	5808.3	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5837.8	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	5899.4	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	5837.5	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TBDMS,isomer #5	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(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	6008.8	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,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[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5869.8	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,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)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	5810.5	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,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)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O	5768.8	Semi standard non polar	33892256
6-Cinnamoyl-1,2-digalloylglucose,2TBDMS,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)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5868.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0faj-0920600000-820809d3bf91efd309f7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose GC-MS (1 TMS) - 70eV, Positive	splash10-0gl0-2911071000-7a8aa0a2c7a8de639408	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	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-1,2-digalloylglucose 10V, Positive-QTOF	splash10-0fr2-0920613000-62d34662d4c9e8db2986	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose 20V, Positive-QTOF	splash10-0uea-0920210000-578b80abbf4975cd111a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose 40V, Positive-QTOF	splash10-0udi-1910000000-1e7bd1246e62cc06cd9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose 10V, Negative-QTOF	splash10-02dj-0900202000-fdf7fa8f5ead90acdfc1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose 20V, Negative-QTOF	splash10-00mk-0910100000-a540dd103f10e0697ccc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose 40V, Negative-QTOF	splash10-016s-0900000000-8b3b2e1c057341367d63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose 10V, Positive-QTOF	splash10-0032-0820901000-9c8764004541a8a7356b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose 20V, Positive-QTOF	splash10-0udi-0900211000-cbddc7f390625e2b5cc0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose 40V, Positive-QTOF	splash10-0udi-0900000000-ddaefd63015471559139	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose 10V, Negative-QTOF	splash10-03di-0410819000-aa005eec36642eb2805c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose 20V, Negative-QTOF	splash10-0f6t-0952411000-fae59a65a28706d12844	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Cinnamoyl-1,2-digalloylglucose 40V, Negative-QTOF	splash10-0fvi-2900010000-25a03c9671e338ec1bd6	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB018722

KNApSAcK ID

C00055464

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

14034236

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-1,2-digalloylglucose (HMDB0039194)

MOL for HMDB0039194 (6-Cinnamoyl-1,2-digalloylglucose)

3D MOL for HMDB0039194 (6-Cinnamoyl-1,2-digalloylglucose)

3D SDF for HMDB0039194 (6-Cinnamoyl-1,2-digalloylglucose)

3D-SDF for HMDB0039194 (6-Cinnamoyl-1,2-digalloylglucose)

PDB for HMDB0039194 (6-Cinnamoyl-1,2-digalloylglucose)

3D PDB for HMDB0039194 (6-Cinnamoyl-1,2-digalloylglucose)

SMILES for HMDB0039194 (6-Cinnamoyl-1,2-digalloylglucose)

INCHI for HMDB0039194 (6-Cinnamoyl-1,2-digalloylglucose)

Structure for HMDB0039194 (6-Cinnamoyl-1,2-digalloylglucose)

3D Structure for HMDB0039194 (6-Cinnamoyl-1,2-digalloylglucose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra