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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:54:06 UTC

Update Date

2022-03-07 02:53:37 UTC

HMDB ID

HMDB0033162

Secondary Accession Numbers

HMDB33162

Metabolite Identification

Common Name

(Z)-4',6-Dihydroxyaurone 6-glucoside

Description

(Z)-4',6-Dihydroxyaurone 6-glucoside belongs to the class of organic compounds known as aurone o-glycosides. These are aurone flavonoids containing a carbohydrate moiety O-glycosidically bound to the aurone skeleton (Z)-4',6-Dihydroxyaurone 6-glucoside has been detected, but not quantified in, pulses and soy beans (Glycine max). This could make (Z)-4',6-dihydroxyaurone 6-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (Z)-4',6-Dihydroxyaurone 6-glucoside.

Structure

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


  Mrv0541 05061306572D          

 30 33  0  0  0  0            999 V2000
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15  7  2  0  0  0  0
 16  9  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  9  1  0  0  0  0
 23 11  1  0  0  0  0
 24 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 12  1  0  0  0  0
 28 21  1  0  0  0  0
 29 14  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
M  END

HMDB0033162
     RDKit          3D
(Z)-4',6-Dihydroxyaurone 6-glucoside
 50 53  0  0  0  0  0  0  0  0999 V2000
    2.9378   -3.3534    2.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351   -2.3389    1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -1.4731    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -1.5691    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913   -0.5872    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262   -0.1438    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8926    0.7830    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    1.3002   -0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790    2.2355   -1.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813    0.8610   -1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -0.0704   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -0.4850    0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -0.6615    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311    0.0405   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -0.3274   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338    0.4112   -0.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    0.1647   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    1.3072    0.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8997    0.9619    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790    2.0951    1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268    2.2466    2.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8009    0.8430   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1162    0.6004   -0.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2614   -0.2707   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0049   -0.4167   -2.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    0.0683   -1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -0.9437   -2.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -1.4396    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -2.1845    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -1.7700    0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989   -2.3927    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670   -0.5356    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852    1.1377    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2652    2.0229   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    1.2580   -2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362   -0.4199   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    0.9159   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497   -0.6867    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276    0.0433    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3903    1.8840    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3888    3.0266    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362    2.8179    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6734    1.7838   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5859    1.3967    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541   -1.2360   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2403   -1.3728   -2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7265    1.0269   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -1.6949   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -1.7997    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -3.0589    1.8703 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
  8 10  1  0
 10 11  2  0
  3 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  2  0
 30  2  1  0
 11  5  1  0
 30 13  1  0
 26 17  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END


  Mrv0541 05061306572D          

 30 33  0  0  0  0            999 V2000
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15  7  2  0  0  0  0
 16  9  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  9  1  0  0  0  0
 23 11  1  0  0  0  0
 24 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 12  1  0  0  0  0
 28 21  1  0  0  0  0
 29 14  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033162

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC3=C(C=C2)C(=O)\C(O3)=C\C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O9/c22-9-16-18(25)19(26)20(27)21(30-16)28-12-5-6-13-14(8-12)29-15(17(13)24)7-10-1-3-11(23)4-2-10/h1-8,16,18-23,25-27H,9H2/b15-7-

> <INCHI_KEY>
GVRZCIYFKOQSQL-CHHVJCJISA-N

> <FORMULA>
C21H20O9

> <MOLECULAR_WEIGHT>
416.3781

> <EXACT_MASS>
416.110732238

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.832910559232054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-[(4-hydroxyphenyl)methylidene]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-one

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.32707557966666706

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200302982056941

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.820588071503483

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343722586

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
103.15249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-[(4-hydroxyphenyl)methylidene]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033162
     RDKit          3D
(Z)-4',6-Dihydroxyaurone 6-glucoside
 50 53  0  0  0  0  0  0  0  0999 V2000
    2.9378   -3.3534    2.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351   -2.3389    1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -1.4731    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -1.5691    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913   -0.5872    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262   -0.1438    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8926    0.7830    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    1.3002   -0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790    2.2355   -1.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813    0.8610   -1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -0.0704   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -0.4850    0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -0.6615    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311    0.0405   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -0.3274   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338    0.4112   -0.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    0.1647   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    1.3072    0.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8997    0.9619    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790    2.0951    1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268    2.2466    2.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8009    0.8430   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1162    0.6004   -0.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2614   -0.2707   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0049   -0.4167   -2.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    0.0683   -1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -0.9437   -2.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -1.4396    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -2.1845    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -1.7700    0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989   -2.3927    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670   -0.5356    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852    1.1377    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2652    2.0229   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    1.2580   -2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362   -0.4199   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    0.9159   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497   -0.6867    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276    0.0433    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3903    1.8840    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3888    3.0266    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362    2.8179    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6734    1.7838   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5859    1.3967    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541   -1.2360   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2403   -1.3728   -2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7265    1.0269   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -1.6949   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -1.7997    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -3.0589    1.8703 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
  8 10  1  0
 10 11  2  0
  3 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  2  0
 30  2  1  0
 11  5  1  0
 30 13  1  0
 26 17  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  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      -1.433  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.877  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.203  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.107  -3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.123  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.433  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.789   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.789   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.455   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.122   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      15.456   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.203  -4.565   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.846   3.481   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.123   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      11.455   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.788   2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.788  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      11.455  -0.770   0.000  0.00  0.00           O+0
CONECT    1    3   10                                                       
CONECT    2    4   10                                                       
CONECT    3    1   11                                                       
CONECT    4    2   11                                                       
CONECT    5    6   12                                                       
CONECT    6    5   13                                                       
CONECT    7   10   15                                                       
CONECT    8   12   14                                                       
CONECT    9   16   22                                                       
CONECT   10    1    2    7                                                  
CONECT   11    3    4   23                                                  
CONECT   12    5    8   28                                                  
CONECT   13    6   14   17                                                  
CONECT   14    8   13   29                                                  
CONECT   15    7   17   29                                                  
CONECT   16    9   18   30                                                  
CONECT   17   13   15   24                                                  
CONECT   18   16   19   25                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   28   30                                                  
CONECT   22    9                                                            
CONECT   23   11                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   12   21                                                       
CONECT   29   14   15                                                       
CONECT   30   16   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0033162
HETATM    1  O1  UNL     1       2.938  -3.353   2.123  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.735  -2.339   1.405  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.755  -1.473   0.810  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.066  -1.569   0.898  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.891  -0.587   0.218  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.026  -0.144   0.864  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.893   0.783   0.323  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.612   1.300  -0.938  1.00  0.00           C  
HETATM    9  O2  UNL     1       8.479   2.236  -1.494  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.481   0.861  -1.586  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.623  -0.070  -1.027  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.096  -0.485   0.103  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.702  -0.661   0.206  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.631   0.041  -0.305  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.699  -0.327  -0.065  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.734   0.411  -0.602  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.084   0.165  -0.437  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.630   1.307   0.197  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.900   0.962   0.629  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.379   2.095   1.516  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.527   2.247   2.585  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.801   0.843  -0.583  1.00  0.00           C  
HETATM   23  O7  UNL     1      -7.116   0.600  -0.273  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.261  -0.271  -1.445  1.00  0.00           C  
HETATM   25  O8  UNL     1      -6.005  -0.417  -2.606  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.828   0.068  -1.764  1.00  0.00           C  
HETATM   27  O9  UNL     1      -3.318  -0.944  -2.564  1.00  0.00           O  
HETATM   28  C19 UNL     1      -0.880  -1.440   0.716  1.00  0.00           C  
HETATM   29  C20 UNL     1       0.168  -2.185   1.257  1.00  0.00           C  
HETATM   30  C21 UNL     1       1.444  -1.770   0.984  1.00  0.00           C  
HETATM   31  H1  UNL     1       5.499  -2.393   1.486  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.267  -0.536   1.855  1.00  0.00           H  
HETATM   33  H3  UNL     1       8.785   1.138   0.820  1.00  0.00           H  
HETATM   34  H4  UNL     1       9.265   2.023  -2.064  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.262   1.258  -2.559  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.736  -0.420  -1.533  1.00  0.00           H  
HETATM   37  H7  UNL     1       0.798   0.916  -0.920  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.350  -0.687   0.208  1.00  0.00           H  
HETATM   39  H9  UNL     1      -4.828   0.043   1.216  1.00  0.00           H  
HETATM   40  H10 UNL     1      -6.390   1.884   1.924  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.389   3.027   0.879  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.736   2.818   2.405  1.00  0.00           H  
HETATM   43  H13 UNL     1      -5.673   1.784  -1.172  1.00  0.00           H  
HETATM   44  H14 UNL     1      -7.586   1.397   0.085  1.00  0.00           H  
HETATM   45  H15 UNL     1      -5.254  -1.236  -0.884  1.00  0.00           H  
HETATM   46  H16 UNL     1      -6.240  -1.373  -2.771  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.727   1.027  -2.285  1.00  0.00           H  
HETATM   48  H18 UNL     1      -2.940  -1.695  -2.019  1.00  0.00           H  
HETATM   49  H19 UNL     1      -1.871  -1.800   0.955  1.00  0.00           H  
HETATM   50  H20 UNL     1      -0.006  -3.059   1.870  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   30
CONECT    3    4    4   12
CONECT    4    5   31
CONECT    5    6    6   11
CONECT    6    7   32
CONECT    7    8    8   33
CONECT    8    9   10
CONECT    9   34
CONECT   10   11   11   35
CONECT   11   36
CONECT   12   13
CONECT   13   14   14   30
CONECT   14   15   37
CONECT   15   16   28   28
CONECT   16   17
CONECT   17   18   26   38
CONECT   18   19
CONECT   19   20   22   39
CONECT   20   21   40   41
CONECT   21   42
CONECT   22   23   24   43
CONECT   23   44
CONECT   24   25   26   45
CONECT   25   46
CONECT   26   27   47
CONECT   27   48
CONECT   28   29   49
CONECT   29   30   30   50
END

HMDB0033162
     RDKit          3D
(Z)-4',6-Dihydroxyaurone 6-glucoside
 50 53  0  0  0  0  0  0  0  0999 V2000
    2.9378   -3.3534    2.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351   -2.3389    1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -1.4731    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -1.5691    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913   -0.5872    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262   -0.1438    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8926    0.7830    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    1.3002   -0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790    2.2355   -1.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813    0.8610   -1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -0.0704   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -0.4850    0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -0.6615    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311    0.0405   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -0.3274   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338    0.4112   -0.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    0.1647   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    1.3072    0.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8997    0.9619    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790    2.0951    1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268    2.2466    2.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8009    0.8430   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1162    0.6004   -0.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2614   -0.2707   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0049   -0.4167   -2.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    0.0683   -1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -0.9437   -2.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -1.4396    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -2.1845    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -1.7700    0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989   -2.3927    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670   -0.5356    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852    1.1377    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2652    2.0229   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    1.2580   -2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362   -0.4199   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    0.9159   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497   -0.6867    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276    0.0433    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3903    1.8840    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3888    3.0266    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362    2.8179    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6734    1.7838   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5859    1.3967    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541   -1.2360   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2403   -1.3728   -2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7265    1.0269   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -1.6949   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -1.7997    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -3.0589    1.8703 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
  8 10  1  0
 10 11  2  0
  3 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  2  0
 30  2  1  0
 11  5  1  0
 30 13  1  0
 26 17  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hispidol 6-glucoside	HMDB

Chemical Formula

C₂₁H₂₀O₉

Average Molecular Weight

416.3781

Monoisotopic Molecular Weight

416.110732238

IUPAC Name

(2Z)-2-[(4-hydroxyphenyl)methylidene]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-one

Traditional Name

(2Z)-2-[(4-hydroxyphenyl)methylidene]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-3-one

CAS Registry Number

20550-08-7

SMILES

OCC1OC(OC2=CC3=C(C=C2)C(=O)\C(O3)=C\C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H20O9/c22-9-16-18(25)19(26)20(27)21(30-16)28-12-5-6-13-14(8-12)29-15(17(13)24)7-10-1-3-11(23)4-2-10/h1-8,16,18-23,25-27H,9H2/b15-7-

InChI Key

GVRZCIYFKOQSQL-CHHVJCJISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aurone o-glycosides. These are aurone flavonoids containing a carbohydrate moiety O-glycosidically bound to the aurone skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Aurone O-glycosides

Alternative Parents

Substituents

Aurone-6-o-glycoside
Aurone
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzofuran
Coumaran
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Ketone
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033162)
Cytoplasm (HMDB: HMDB0033162)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033162)

Source

Exogenous

Exogenous (HMDB: HMDB0033162)

Food

Food (HMDB: HMDB0033162)

Soy

Soy bean (FooDB: FOOD00085)

Pulse

Pulses (FooDB: FOOD00867)

Not Available

Nutrient (HMDB: HMDB0033162)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	211 - 212 °C	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	0.62 g/L	ALOGPS
logP	0.84	ALOGPS
logP	0.33	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.82	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	103.15 m³·mol⁻¹	ChemAxon
Polarizability	41.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	195.484	30932474
DeepCCS	[M-H]-	193.088	30932474
DeepCCS	[M-2H]-	226.089	30932474
DeepCCS	[M+Na]+	201.396	30932474
AllCCS	[M+H]+	198.9	32859911
AllCCS	[M+H-H2O]+	196.3	32859911
AllCCS	[M+NH4]+	201.3	32859911
AllCCS	[M+Na]+	202.0	32859911
AllCCS	[M-H]-	194.8	32859911
AllCCS	[M+Na-2H]-	195.1	32859911
AllCCS	[M+HCOO]-	195.6	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.	5.44 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5583 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.24 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	122.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1626.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	214.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	125.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	86.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	358.1 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	359.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	395.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	708.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	378.6 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	1099.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	256.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	252.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	377.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	322.7 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	137.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-4',6-Dihydroxyaurone 6-glucoside	OCC1OC(OC2=CC3=C(C=C2)C(=O)\C(O3)=C\C2=CC=C(O)C=C2)C(O)C(O)C1O	5413.8	Standard polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside	OCC1OC(OC2=CC3=C(C=C2)C(=O)\C(O3)=C\C2=CC=C(O)C=C2)C(O)C(O)C1O	3765.5	Standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside	OCC1OC(OC2=CC3=C(C=C2)C(=O)\C(O3)=C\C2=CC=C(O)C=C2)C(O)C(O)C1O	4221.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Z)-4',6-Dihydroxyaurone 6-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	3989.3	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC=C3C2=O)C=C1	4032.6	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1C(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O	3950.9	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C1O	3959.8	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	3950.0	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	3946.7	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	3831.5	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	3873.4	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	3887.2	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	3881.3	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC=C3C2=O)C=C1	3918.0	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC=C3C2=O)C=C1	3931.8	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1	3899.3	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	3845.0	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1C(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O[Si](C)(C)C	3857.0	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	3823.8	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,3TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3774.9	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	3860.4	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	3841.3	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3801.8	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3824.4	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3803.8	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC=C3C2=O)C=C1	3828.0	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1	3827.4	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1	3841.0	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3796.5	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3817.1	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3801.3	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3771.6	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1	3780.7	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3786.6	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	4226.6	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC=C3C2=O)C=C1	4269.6	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O	4217.7	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C1O	4235.0	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	4218.4	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	4406.8	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4360.5	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4352.5	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4376.8	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4360.1	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC=C3C2=O)C=C1	4430.9	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC=C3C2=O)C=C1	4433.8	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4406.2	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4365.1	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4382.5	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4550.9	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4496.9	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4589.8	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4575.3	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4503.1	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4520.2	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4506.2	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=CC=C3C2=O)C=C1	4568.3	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4572.8	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4586.2	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4737.0	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4767.7	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4730.9	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4661.0	Semi standard non polar	33892256
(Z)-4',6-Dihydroxyaurone 6-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C2\OC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4709.5	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 - (Z)-4',6-Dihydroxyaurone 6-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uds-7839000000-0fa27059b4db8241cd34	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-4',6-Dihydroxyaurone 6-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-014i-3614129000-99ce9c4ecf3b4a16cb22	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-4',6-Dihydroxyaurone 6-glucoside 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 - (Z)-4',6-Dihydroxyaurone 6-glucoside 10V, Positive-QTOF	splash10-0aor-0192200000-1fbd51b4a0dd9e8d890f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-4',6-Dihydroxyaurone 6-glucoside 20V, Positive-QTOF	splash10-0a4r-0390000000-c650ffb74181b30a8c8e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-4',6-Dihydroxyaurone 6-glucoside 40V, Positive-QTOF	splash10-000i-2890000000-2d9f5f769bb82658f089	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-4',6-Dihydroxyaurone 6-glucoside 10V, Negative-QTOF	splash10-0gb9-2483900000-b90e809566469f6fc43a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-4',6-Dihydroxyaurone 6-glucoside 20V, Negative-QTOF	splash10-0udi-1291000000-50f68013e0132f3f0737	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-4',6-Dihydroxyaurone 6-glucoside 40V, Negative-QTOF	splash10-0udi-3490000000-a0c89950dba7cf690eb4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-4',6-Dihydroxyaurone 6-glucoside 10V, Negative-QTOF	splash10-0uxr-0090500000-55b43c7ed2c2f8cae88b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-4',6-Dihydroxyaurone 6-glucoside 20V, Negative-QTOF	splash10-0udi-1090000000-6381de0f244b47d6b4ee	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-4',6-Dihydroxyaurone 6-glucoside 40V, Negative-QTOF	splash10-0ufr-0390000000-21e108fe233bd6203701	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-4',6-Dihydroxyaurone 6-glucoside 10V, Positive-QTOF	splash10-0aor-0191500000-ceefe84c89d5dc25af5c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-4',6-Dihydroxyaurone 6-glucoside 20V, Positive-QTOF	splash10-0a4j-2495100000-36498fd3b7a331a57f92	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-4',6-Dihydroxyaurone 6-glucoside 40V, Positive-QTOF	splash10-0a4i-9253000000-82d67c7eea78c49f3a6c	2021-09-25	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

FDB011168

KNApSAcK ID

C00008041

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

131751385

PDB ID

Not Available

ChEBI ID

142242

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 (Z)-4',6-Dihydroxyaurone 6-glucoside (HMDB0033162)

MOL for HMDB0033162 ((Z)-4',6-Dihydroxyaurone 6-glucoside)

3D MOL for HMDB0033162 ((Z)-4',6-Dihydroxyaurone 6-glucoside)

3D SDF for HMDB0033162 ((Z)-4',6-Dihydroxyaurone 6-glucoside)

3D-SDF for HMDB0033162 ((Z)-4',6-Dihydroxyaurone 6-glucoside)

PDB for HMDB0033162 ((Z)-4',6-Dihydroxyaurone 6-glucoside)

3D PDB for HMDB0033162 ((Z)-4',6-Dihydroxyaurone 6-glucoside)

SMILES for HMDB0033162 ((Z)-4',6-Dihydroxyaurone 6-glucoside)

INCHI for HMDB0033162 ((Z)-4',6-Dihydroxyaurone 6-glucoside)

Structure for HMDB0033162 ((Z)-4',6-Dihydroxyaurone 6-glucoside)

3D Structure for HMDB0033162 ((Z)-4',6-Dihydroxyaurone 6-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra