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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:32:29 UTC

Update Date

2022-03-07 02:56:06 UTC

HMDB ID

HMDB0039172

Secondary Accession Numbers

HMDB39172

Metabolite Identification

Common Name

Flacourtin

Description

Flacourtin belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Flacourtin has been detected, but not quantified in, fruits and herbs and spices. This could make flacourtin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Flacourtin.

Structure

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


  Mrv0541 05061310542D          

 29 31  0  0  0  0            999 V2000
   -1.4289   -4.1250    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
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    3.5724    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
   -1.4289   -2.4750    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
    1.4289    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    0.0000    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
   -1.4289   -1.6500    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
    3.5724    2.0625    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
    2.1434    1.2375    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   -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
    0.0000    0.8250    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
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 22 14  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 27 10  1  0  0  0  0
 27 19  1  0  0  0  0
 28 13  1  0  0  0  0
 28 20  1  0  0  0  0
 29 15  1  0  0  0  0
 29 20  1  0  0  0  0
M  END

HMDB0039172
     RDKit          3D
Flacourtin
 51 53  0  0  0  0  0  0  0  0999 V2000
    2.4690    1.3246    0.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279    0.5285    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   -0.7612    1.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   -1.1789    1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.3577    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -1.5527    1.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -1.6147    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471   -1.3593    0.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -0.2364    0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450   -0.1996    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5061    0.8983    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1237    1.9098    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9530    3.1510    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3223    3.4100   -1.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423    1.8929   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573    2.9701   -1.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    0.7988   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -3.0935   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642   -3.4797   -0.8926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610   -3.1975   -1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -2.6168   -2.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201   -2.6876   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -2.5095   -1.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    0.9934    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9051    0.1860    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1412    0.7515    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3122    2.0981   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017    2.9190   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9679    2.3536    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -0.5746    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -2.2055    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -0.6042   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -0.9347   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9581   -0.9788    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249    0.9548    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9583    2.8965    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4822    3.9786    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0163    4.3655   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643    2.8915   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    0.7715   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433   -3.6911    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105   -3.2766   -1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439   -4.2900   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -1.6632   -2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -3.4421    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -3.3947   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -0.8715    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456    0.1684    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2781    2.5305   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815    3.9895   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142    3.0398    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
  7 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  2 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 22  5  1  0
 29 24  1  0
 17  9  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END


  Mrv0541 05061310542D          

 29 31  0  0  0  0            999 V2000
   -1.4289   -4.1250    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
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    3.5724    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
   -1.4289   -2.4750    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
    1.4289    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    0.0000    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
   -1.4289   -1.6500    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
    3.5724    2.0625    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
    2.1434    1.2375    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   -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
    0.0000    0.8250    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
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 22 14  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 27 10  1  0  0  0  0
 27 19  1  0  0  0  0
 28 13  1  0  0  0  0
 28 20  1  0  0  0  0
 29 15  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039172

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=C(O)C=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O9/c21-9-12-6-7-13(8-14(12)22)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2

> <INCHI_KEY>
YUHCIIZKQMLHKK-UHFFFAOYSA-N

> <FORMULA>
C20H22O9

> <MOLECULAR_WEIGHT>
406.3833

> <EXACT_MASS>
406.126382302

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.98681230667886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3,4,5-trihydroxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]oxan-2-yl}methyl benzoate

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.825997160666667

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20278857782115

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.822414988288912

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9259609296877835

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
98.80209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3,4,5-trihydroxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]oxan-2-yl}methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039172
     RDKit          3D
Flacourtin
 51 53  0  0  0  0  0  0  0  0999 V2000
    2.4690    1.3246    0.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279    0.5285    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   -0.7612    1.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   -1.1789    1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.3577    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -1.5527    1.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -1.6147    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471   -1.3593    0.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -0.2364    0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450   -0.1996    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5061    0.8983    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1237    1.9098    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9530    3.1510    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3223    3.4100   -1.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423    1.8929   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573    2.9701   -1.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    0.7988   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -3.0935   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642   -3.4797   -0.8926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610   -3.1975   -1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -2.6168   -2.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201   -2.6876   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -2.5095   -1.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    0.9934    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9051    0.1860    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1412    0.7515    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3122    2.0981   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017    2.9190   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9679    2.3536    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -0.5746    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -2.2055    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -0.6042   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -0.9347   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9581   -0.9788    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249    0.9548    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9583    2.8965    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4822    3.9786    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0163    4.3655   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643    2.8915   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    0.7715   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433   -3.6911    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105   -3.2766   -1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439   -4.2900   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -1.6632   -2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -3.4421    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -3.3947   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -0.8715    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456    0.1684    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2781    2.5305   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815    3.9895   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142    3.0398    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
  7 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  2 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 22  5  1  0
 29 24  1  0
 17  9  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  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      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   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   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   1.540   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   12                                                       
CONECT    7    6   13                                                       
CONECT    8   13   14                                                       
CONECT    9   12   21                                                       
CONECT   10   15   27                                                       
CONECT   11    4    5   19                                                  
CONECT   12    6    9   14                                                  
CONECT   13    7    8   28                                                  
CONECT   14    8   12   22                                                  
CONECT   15   10   16   29                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   20   25                                                  
CONECT   19   11   26   27                                                  
CONECT   20   18   28   29                                                  
CONECT   21    9                                                            
CONECT   22   14                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   10   19                                                       
CONECT   28   13   20                                                       
CONECT   29   15   20                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0039172
HETATM    1  O1  UNL     1       2.469   1.325   0.498  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.428   0.528   0.646  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.109  -0.761   1.078  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.833  -1.179   1.361  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.811  -1.358   0.319  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.422  -1.553   1.101  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.454  -1.615   0.130  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.647  -1.359   0.777  1.00  0.00           O  
HETATM    9  C5  UNL     1      -3.460  -0.236   0.599  1.00  0.00           C  
HETATM   10  C6  UNL     1      -4.645  -0.200   1.304  1.00  0.00           C  
HETATM   11  C7  UNL     1      -5.506   0.898   1.171  1.00  0.00           C  
HETATM   12  C8  UNL     1      -5.124   1.910   0.329  1.00  0.00           C  
HETATM   13  C9  UNL     1      -5.953   3.151   0.223  1.00  0.00           C  
HETATM   14  O5  UNL     1      -6.322   3.410  -1.113  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.942   1.893  -0.384  1.00  0.00           C  
HETATM   16  O6  UNL     1      -3.657   2.970  -1.209  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.139   0.799  -0.220  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.405  -3.094  -0.300  1.00  0.00           C  
HETATM   19  O7  UNL     1      -2.564  -3.480  -0.893  1.00  0.00           O  
HETATM   20  C13 UNL     1      -0.161  -3.198  -1.145  1.00  0.00           C  
HETATM   21  O8  UNL     1      -0.377  -2.617  -2.388  1.00  0.00           O  
HETATM   22  C14 UNL     1       1.020  -2.688  -0.414  1.00  0.00           C  
HETATM   23  O9  UNL     1       2.061  -2.510  -1.320  1.00  0.00           O  
HETATM   24  C15 UNL     1       4.775   0.993   0.374  1.00  0.00           C  
HETATM   25  C16 UNL     1       5.905   0.186   0.403  1.00  0.00           C  
HETATM   26  C17 UNL     1       7.141   0.752   0.208  1.00  0.00           C  
HETATM   27  C18 UNL     1       7.312   2.098  -0.022  1.00  0.00           C  
HETATM   28  C19 UNL     1       6.202   2.919  -0.060  1.00  0.00           C  
HETATM   29  C20 UNL     1       4.968   2.354   0.140  1.00  0.00           C  
HETATM   30  H1  UNL     1       1.369  -0.575   2.205  1.00  0.00           H  
HETATM   31  H2  UNL     1       1.938  -2.205   1.863  1.00  0.00           H  
HETATM   32  H3  UNL     1       0.586  -0.604  -0.388  1.00  0.00           H  
HETATM   33  H4  UNL     1      -1.195  -0.935  -0.697  1.00  0.00           H  
HETATM   34  H5  UNL     1      -4.958  -0.979   1.986  1.00  0.00           H  
HETATM   35  H6  UNL     1      -6.425   0.955   1.737  1.00  0.00           H  
HETATM   36  H7  UNL     1      -6.958   2.897   0.768  1.00  0.00           H  
HETATM   37  H8  UNL     1      -5.482   3.979   0.718  1.00  0.00           H  
HETATM   38  H9  UNL     1      -6.016   4.366  -1.281  1.00  0.00           H  
HETATM   39  H10 UNL     1      -2.764   2.891  -1.723  1.00  0.00           H  
HETATM   40  H11 UNL     1      -2.201   0.771  -0.776  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.243  -3.691   0.634  1.00  0.00           H  
HETATM   42  H13 UNL     1      -2.710  -3.277  -1.822  1.00  0.00           H  
HETATM   43  H14 UNL     1       0.044  -4.290  -1.355  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.216  -1.663  -2.448  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.327  -3.442   0.352  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.148  -3.395  -1.799  1.00  0.00           H  
HETATM   47  H18 UNL     1       5.784  -0.872   0.581  1.00  0.00           H  
HETATM   48  H19 UNL     1       8.046   0.168   0.215  1.00  0.00           H  
HETATM   49  H20 UNL     1       8.278   2.530  -0.174  1.00  0.00           H  
HETATM   50  H21 UNL     1       6.281   3.990  -0.234  1.00  0.00           H  
HETATM   51  H22 UNL     1       4.114   3.040   0.105  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   24
CONECT    3    4
CONECT    4    5   30   31
CONECT    5    6   22   32
CONECT    6    7
CONECT    7    8   18   33
CONECT    8    9
CONECT    9   10   10   17
CONECT   10   11   34
CONECT   11   12   12   35
CONECT   12   13   15
CONECT   13   14   36   37
CONECT   14   38
CONECT   15   16   17   17
CONECT   16   39
CONECT   17   40
CONECT   18   19   20   41
CONECT   19   42
CONECT   20   21   22   43
CONECT   21   44
CONECT   22   23   45
CONECT   23   46
CONECT   24   25   25   29
CONECT   25   26   47
CONECT   26   27   27   48
CONECT   27   28   49
CONECT   28   29   29   50
CONECT   29   51
END

HMDB0039172
     RDKit          3D
Flacourtin
 51 53  0  0  0  0  0  0  0  0999 V2000
    2.4690    1.3246    0.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279    0.5285    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   -0.7612    1.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   -1.1789    1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.3577    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -1.5527    1.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -1.6147    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471   -1.3593    0.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -0.2364    0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450   -0.1996    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5061    0.8983    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1237    1.9098    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9530    3.1510    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3223    3.4100   -1.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423    1.8929   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573    2.9701   -1.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    0.7988   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -3.0935   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642   -3.4797   -0.8926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610   -3.1975   -1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -2.6168   -2.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201   -2.6876   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -2.5095   -1.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    0.9934    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9051    0.1860    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1412    0.7515    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3122    2.0981   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017    2.9190   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9679    2.3536    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -0.5746    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -2.2055    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -0.6042   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -0.9347   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9581   -0.9788    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249    0.9548    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9583    2.8965    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4822    3.9786    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0163    4.3655   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643    2.8915   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    0.7715   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433   -3.6911    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105   -3.2766   -1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439   -4.2900   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -1.6632   -2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -3.4421    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -3.3947   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -0.8715    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456    0.1684    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2781    2.5305   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815    3.9895   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142    3.0398    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
  7 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  2 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 22  5  1  0
 29 24  1  0
 17  9  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Hydroxy-4-(hydroxymethyl)phenyl b-D-glucopyranoside 6-benzoate, 9ci	HMDB
{3,4,5-trihydroxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]oxan-2-yl}methyl benzoic acid	Generator

Chemical Formula

C₂₀H₂₂O₉

Average Molecular Weight

406.3833

Monoisotopic Molecular Weight

406.126382302

IUPAC Name

{3,4,5-trihydroxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]oxan-2-yl}methyl benzoate

Traditional Name

{3,4,5-trihydroxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]oxan-2-yl}methyl benzoate

CAS Registry Number

113270-18-1

SMILES

OCC1=C(O)C=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C20H22O9/c21-9-12-6-7-13(8-14(12)22)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2

InChI Key

YUHCIIZKQMLHKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Benzyl alcohol
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monosaccharide
Oxane
Monocyclic benzene moiety
Secondary alcohol
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Aromatic alcohol
Alcohol
Organic oxide
Primary alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039172)
Cytoplasm (HMDB: HMDB0039172)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039172)

Source

Exogenous

Exogenous (HMDB: HMDB0039172)

Food

Food (HMDB: HMDB0039172)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039172)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039172)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	212 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	5330 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.27 g/L	ALOGPS
logP	0.19	ALOGPS
logP	0.83	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.82	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	98.8 m³·mol⁻¹	ChemAxon
Polarizability	39.99 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	193.426	31661259
DarkChem	[M-H]-	189.706	31661259
DeepCCS	[M+H]+	195.428	30932474
DeepCCS	[M-H]-	193.07	30932474
DeepCCS	[M-2H]-	227.251	30932474
DeepCCS	[M+Na]+	202.48	30932474
AllCCS	[M+H]+	194.7	32859911
AllCCS	[M+H-H2O]+	192.3	32859911
AllCCS	[M+NH4]+	197.0	32859911
AllCCS	[M+Na]+	197.7	32859911
AllCCS	[M-H]-	189.6	32859911
AllCCS	[M+Na-2H]-	189.9	32859911
AllCCS	[M+HCOO]-	190.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.86 minutes	32390414
Predicted by Siyang on May 30, 2022	11.0817 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.84 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	87.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1928.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	215.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	134.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	93.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	415.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	413.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	247.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	773.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	413.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1311.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	284.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	322.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	315.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	241.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	156.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flacourtin	OCC1=C(O)C=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O)C=C1	4263.5	Standard polar	33892256
Flacourtin	OCC1=C(O)C=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O)C=C1	3742.6	Standard non polar	33892256
Flacourtin	OCC1=C(O)C=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O)C=C1	3720.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Flacourtin,1TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O)C=C1O	3543.9	Semi standard non polar	33892256
Flacourtin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O)=CC=C1CO	3489.9	Semi standard non polar	33892256
Flacourtin,1TMS,isomer #3	C[Si](C)(C)OC1C(COC(=O)C2=CC=CC=C2)OC(OC2=CC=C(CO)C(O)=C2)C(O)C1O	3550.3	Semi standard non polar	33892256
Flacourtin,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(COC(=O)C2=CC=CC=C2)OC(OC2=CC=C(CO)C(O)=C2)C1O	3534.5	Semi standard non polar	33892256
Flacourtin,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC=C(CO)C(O)=C2)OC(COC(=O)C2=CC=CC=C2)C(O)C1O	3562.4	Semi standard non polar	33892256
Flacourtin,2TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1O	3406.2	Semi standard non polar	33892256
Flacourtin,2TMS,isomer #10	C[Si](C)(C)OC1C(OC2=CC=C(CO)C(O)=C2)OC(COC(=O)C2=CC=CC=C2)C(O)C1O[Si](C)(C)C	3477.9	Semi standard non polar	33892256
Flacourtin,2TMS,isomer #2	C[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1O	3396.0	Semi standard non polar	33892256
Flacourtin,2TMS,isomer #3	C[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1O	3430.0	Semi standard non polar	33892256
Flacourtin,2TMS,isomer #4	C[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O)C=C1O[Si](C)(C)C	3401.0	Semi standard non polar	33892256
Flacourtin,2TMS,isomer #5	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)=CC=C1CO	3381.4	Semi standard non polar	33892256
Flacourtin,2TMS,isomer #6	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)=CC=C1CO	3374.4	Semi standard non polar	33892256
Flacourtin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)=CC=C1CO	3397.6	Semi standard non polar	33892256
Flacourtin,2TMS,isomer #8	C[Si](C)(C)OC1C(COC(=O)C2=CC=CC=C2)OC(OC2=CC=C(CO)C(O)=C2)C(O[Si](C)(C)C)C1O	3500.9	Semi standard non polar	33892256
Flacourtin,2TMS,isomer #9	C[Si](C)(C)OC1C(COC(=O)C2=CC=CC=C2)OC(OC2=CC=C(CO)C(O)=C2)C(O)C1O[Si](C)(C)C	3471.6	Semi standard non polar	33892256
Flacourtin,3TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	3375.7	Semi standard non polar	33892256
Flacourtin,3TMS,isomer #10	C[Si](C)(C)OC1C(COC(=O)C2=CC=CC=C2)OC(OC2=CC=C(CO)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3484.1	Semi standard non polar	33892256
Flacourtin,3TMS,isomer #2	C[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	3412.4	Semi standard non polar	33892256
Flacourtin,3TMS,isomer #3	C[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C	3324.5	Semi standard non polar	33892256
Flacourtin,3TMS,isomer #4	C[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	3386.9	Semi standard non polar	33892256
Flacourtin,3TMS,isomer #5	C[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	3319.2	Semi standard non polar	33892256
Flacourtin,3TMS,isomer #6	C[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3359.4	Semi standard non polar	33892256
Flacourtin,3TMS,isomer #7	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1CO	3361.2	Semi standard non polar	33892256
Flacourtin,3TMS,isomer #8	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1CO	3390.5	Semi standard non polar	33892256
Flacourtin,3TMS,isomer #9	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1CO	3370.6	Semi standard non polar	33892256
Flacourtin,4TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	3430.6	Semi standard non polar	33892256
Flacourtin,4TMS,isomer #2	C[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	3321.7	Semi standard non polar	33892256
Flacourtin,4TMS,isomer #3	C[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3353.2	Semi standard non polar	33892256
Flacourtin,4TMS,isomer #4	C[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3326.3	Semi standard non polar	33892256
Flacourtin,4TMS,isomer #5	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1CO	3393.6	Semi standard non polar	33892256
Flacourtin,5TMS,isomer #1	C[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3348.1	Semi standard non polar	33892256
Flacourtin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O)C=C1O	3781.7	Semi standard non polar	33892256
Flacourtin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O)=CC=C1CO	3725.8	Semi standard non polar	33892256
Flacourtin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC=CC=C2)OC(OC2=CC=C(CO)C(O)=C2)C(O)C1O	3803.7	Semi standard non polar	33892256
Flacourtin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)C2=CC=CC=C2)OC(OC2=CC=C(CO)C(O)=C2)C1O	3798.3	Semi standard non polar	33892256
Flacourtin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(CO)C(O)=C2)OC(COC(=O)C2=CC=CC=C2)C(O)C1O	3823.4	Semi standard non polar	33892256
Flacourtin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O	3868.5	Semi standard non polar	33892256
Flacourtin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(CO)C(O)=C2)OC(COC(=O)C2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3946.0	Semi standard non polar	33892256
Flacourtin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3869.9	Semi standard non polar	33892256
Flacourtin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3893.3	Semi standard non polar	33892256
Flacourtin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O)C=C1O[Si](C)(C)C(C)(C)C	3874.8	Semi standard non polar	33892256
Flacourtin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1CO	3866.5	Semi standard non polar	33892256
Flacourtin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1CO	3867.6	Semi standard non polar	33892256
Flacourtin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1CO	3881.9	Semi standard non polar	33892256
Flacourtin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC=CC=C2)OC(OC2=CC=C(CO)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3950.7	Semi standard non polar	33892256
Flacourtin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC=CC=C2)OC(OC2=CC=C(CO)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3936.8	Semi standard non polar	33892256
Flacourtin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)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	4003.2	Semi standard non polar	33892256
Flacourtin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC=CC=C2)OC(OC2=CC=C(CO)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4107.0	Semi standard non polar	33892256
Flacourtin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)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	4057.1	Semi standard non polar	33892256
Flacourtin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C(C)(C)C	4016.5	Semi standard non polar	33892256
Flacourtin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)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	4013.0	Semi standard non polar	33892256
Flacourtin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O[Si](C)(C)C(C)(C)C	4032.5	Semi standard non polar	33892256
Flacourtin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4032.5	Semi standard non polar	33892256
Flacourtin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1CO	4026.9	Semi standard non polar	33892256
Flacourtin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1CO	4063.7	Semi standard non polar	33892256
Flacourtin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1CO	4039.4	Semi standard non polar	33892256
Flacourtin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	4196.6	Semi standard non polar	33892256
Flacourtin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)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[Si](C)(C)C(C)(C)C	4170.2	Semi standard non polar	33892256
Flacourtin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)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[Si](C)(C)C(C)(C)C	4225.6	Semi standard non polar	33892256
Flacourtin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1=CC=C(OC2OC(COC(=O)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[Si](C)(C)C(C)(C)C	4186.9	Semi standard non polar	33892256
Flacourtin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1CO	4215.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Flacourtin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2943000000-a80bc9207f59e53d2386	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flacourtin GC-MS (4 TMS) - 70eV, Positive	splash10-0a7i-1410029000-08da56075503b7df3a34	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flacourtin 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 - Flacourtin 10V, Positive-QTOF	splash10-059f-0922100000-654ceec61f0f78cba1a1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flacourtin 20V, Positive-QTOF	splash10-00di-0900000000-0fb161401721bfc6fabd	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flacourtin 40V, Positive-QTOF	splash10-05fr-1900000000-421faed524faec978e2e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flacourtin 10V, Negative-QTOF	splash10-05g0-1911200000-461bfe4b229ce04437c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flacourtin 20V, Negative-QTOF	splash10-00di-1900000000-bdd4090a7cd6f6fc98a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flacourtin 40V, Negative-QTOF	splash10-05g0-3900000000-a2a4955d0be5f39f6b2b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flacourtin 10V, Positive-QTOF	splash10-0abi-0912400000-2c3562ab4a669ef60280	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flacourtin 20V, Positive-QTOF	splash10-00di-0910000000-a11baea2fbc382b52266	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flacourtin 40V, Positive-QTOF	splash10-0ab9-2900000000-8f4df411718b871afe8a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flacourtin 10V, Negative-QTOF	splash10-0a4i-0530900000-cced766cff83280b8492	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flacourtin 20V, Negative-QTOF	splash10-00di-1930000000-6069253ad724cef94a6d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flacourtin 40V, Negative-QTOF	splash10-062i-7900000000-756959929e9e90990043	2021-09-22	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

FDB018699

KNApSAcK ID

C00056487

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

13889568

PDB ID

Not Available

ChEBI ID

176003

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1874861

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 Flacourtin (HMDB0039172)

MOL for HMDB0039172 (Flacourtin)

3D MOL for HMDB0039172 (Flacourtin)

3D SDF for HMDB0039172 (Flacourtin)

3D-SDF for HMDB0039172 (Flacourtin)

PDB for HMDB0039172 (Flacourtin)

3D PDB for HMDB0039172 (Flacourtin)

SMILES for HMDB0039172 (Flacourtin)

INCHI for HMDB0039172 (Flacourtin)

Structure for HMDB0039172 (Flacourtin)

3D Structure for HMDB0039172 (Flacourtin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra