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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:04:25 UTC

Update Date

2021-09-26 23:18:14 UTC

HMDB ID

HMDB0260230

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone

Description

1-(2,3-dihydroxyphenyl)-2-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethan-1-one belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Based on a literature review very few articles have been published on 1-(2,3-dihydroxyphenyl)-2-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethan-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(2,3-dihydroxyphenyl)-2-phenyl-2-[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309122102042D          

 29 31  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
    1.4289    2.4750    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    3.7125    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END

HMDB0260230
     RDKit          3D
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy...
 51 53  0  0  0  0  0  0  0  0999 V2000
   -1.2443    0.4310   -2.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484    0.0754   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   -0.5087   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350   -0.6010   -2.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030   -1.1205   -2.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5846   -1.5848   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379   -1.5130    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4511   -1.9894    1.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -0.9843    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310   -0.9268    1.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945    0.3222   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    0.6431   -0.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -0.2227   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.4968    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -0.3967    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711    0.4188    1.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -0.4577    2.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320   -1.3110    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4307   -0.8376   -0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.6518   -1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -2.9940   -1.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333   -0.7948   -1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    0.2896   -2.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653    1.6050    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    2.7742   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720    3.9751    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    4.0182    1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871    2.8704    2.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    1.6905    1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316   -0.2490   -3.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6116   -1.1899   -3.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5871   -1.9998   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293   -1.9948    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -1.2497    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438   -0.5196    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923   -0.9858    0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -0.9466    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251    0.9716    2.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9659    1.1630    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.1889    2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -2.2768    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699   -1.4483   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -1.5864   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -3.1791   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -1.3547   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317    0.0577   -3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947    2.6967   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    4.8703   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170    4.9510    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550    2.9365    3.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    0.8070    2.4994 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  1  0
  7  9  2  0
  9 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  9  3  1  0
 22 13  1  0
 29 24  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 15 37  1  0
 16 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


  Mrv1652309122102042D          

 29 31  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
    1.4289    2.4750    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    3.7125    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260230

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
JSDWBPNKUCWVGX-UHFFFAOYSA-N

> <FORMULA>
C20H22O9

> <MOLECULAR_WEIGHT>
406.387

> <EXACT_MASS>
406.126382288

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.3856033449011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,3-dihydroxyphenyl)-2-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethan-1-one

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.9221084046666677

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.917962217426464

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.825969582166149

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083885286682

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
98.89599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,3-dihydroxyphenyl)-2-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260230
     RDKit          3D
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy...
 51 53  0  0  0  0  0  0  0  0999 V2000
   -1.2443    0.4310   -2.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484    0.0754   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   -0.5087   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350   -0.6010   -2.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030   -1.1205   -2.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5846   -1.5848   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379   -1.5130    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4511   -1.9894    1.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -0.9843    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310   -0.9268    1.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945    0.3222   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    0.6431   -0.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -0.2227   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.4968    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -0.3967    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711    0.4188    1.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -0.4577    2.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320   -1.3110    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4307   -0.8376   -0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.6518   -1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -2.9940   -1.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333   -0.7948   -1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    0.2896   -2.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653    1.6050    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    2.7742   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720    3.9751    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    4.0182    1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871    2.8704    2.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    1.6905    1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316   -0.2490   -3.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6116   -1.1899   -3.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5871   -1.9998   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293   -1.9948    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -1.2497    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438   -0.5196    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923   -0.9858    0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -0.9466    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251    0.9716    2.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9659    1.1630    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.1889    2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -2.2768    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699   -1.4483   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -1.5864   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -3.1791   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -1.3547   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317    0.0577   -3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947    2.6967   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    4.8703   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170    4.9510    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550    2.9365    3.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    0.8070    2.4994 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  1  0
  7  9  2  0
  9 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  9  3  1  0
 22 13  1  0
 29 24  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 15 37  1  0
 16 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                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001   3.850   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       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   18                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   12                                                            
CONECT   17   11                                                            
CONECT   18    7   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   29                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   22                                                            
CONECT   28   21                                                            
CONECT   29   20                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0260230
HETATM    1  O1  UNL     1      -1.244   0.431  -2.389  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.648   0.075  -1.229  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.948  -0.509  -1.129  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.735  -0.601  -2.290  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.003  -1.120  -2.281  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.585  -1.585  -1.132  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.838  -1.513   0.046  1.00  0.00           C  
HETATM    8  O2  UNL     1      -5.451  -1.989   1.192  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.552  -0.984   0.024  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.831  -0.927   1.194  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.694   0.322  -0.127  1.00  0.00           C  
HETATM   12  O4  UNL     1       0.567   0.643  -0.699  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.549  -0.223  -0.262  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.565   0.497   0.411  1.00  0.00           O  
HETATM   15  C10 UNL     1       3.427  -0.397   1.011  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.471   0.419   1.760  1.00  0.00           C  
HETATM   17  O6  UNL     1       5.349  -0.458   2.372  1.00  0.00           O  
HETATM   18  C12 UNL     1       4.132  -1.311   0.077  1.00  0.00           C  
HETATM   19  O7  UNL     1       5.431  -0.838  -0.223  1.00  0.00           O  
HETATM   20  C13 UNL     1       3.402  -1.652  -1.166  1.00  0.00           C  
HETATM   21  O8  UNL     1       2.960  -2.994  -1.187  1.00  0.00           O  
HETATM   22  C14 UNL     1       2.233  -0.795  -1.487  1.00  0.00           C  
HETATM   23  O9  UNL     1       2.675   0.290  -2.260  1.00  0.00           O  
HETATM   24  C15 UNL     1      -1.065   1.605   0.547  1.00  0.00           C  
HETATM   25  C16 UNL     1      -1.168   2.774  -0.194  1.00  0.00           C  
HETATM   26  C17 UNL     1      -1.472   3.975   0.402  1.00  0.00           C  
HETATM   27  C18 UNL     1      -1.679   4.018   1.755  1.00  0.00           C  
HETATM   28  C19 UNL     1      -1.587   2.870   2.540  1.00  0.00           C  
HETATM   29  C20 UNL     1      -1.277   1.691   1.881  1.00  0.00           C  
HETATM   30  H1  UNL     1      -3.332  -0.249  -3.239  1.00  0.00           H  
HETATM   31  H2  UNL     1      -5.612  -1.190  -3.189  1.00  0.00           H  
HETATM   32  H3  UNL     1      -6.587  -2.000  -1.101  1.00  0.00           H  
HETATM   33  H4  UNL     1      -5.029  -1.995   2.090  1.00  0.00           H  
HETATM   34  H5  UNL     1      -3.206  -1.250   2.048  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.644  -0.520   0.526  1.00  0.00           H  
HETATM   36  H7  UNL     1       1.192  -0.986   0.431  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.852  -0.947   1.812  1.00  0.00           H  
HETATM   38  H9  UNL     1       3.925   0.972   2.552  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.966   1.163   1.113  1.00  0.00           H  
HETATM   40  H11 UNL     1       4.809  -1.189   2.770  1.00  0.00           H  
HETATM   41  H12 UNL     1       4.319  -2.277   0.634  1.00  0.00           H  
HETATM   42  H13 UNL     1       5.770  -1.448  -0.941  1.00  0.00           H  
HETATM   43  H14 UNL     1       4.116  -1.586  -2.040  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.740  -3.179  -2.154  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.525  -1.355  -2.127  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.632   0.058  -3.222  1.00  0.00           H  
HETATM   47  H18 UNL     1      -0.995   2.697  -1.274  1.00  0.00           H  
HETATM   48  H19 UNL     1      -1.549   4.870  -0.172  1.00  0.00           H  
HETATM   49  H20 UNL     1      -1.917   4.951   2.227  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.755   2.937   3.601  1.00  0.00           H  
HETATM   51  H22 UNL     1      -1.202   0.807   2.499  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4    9
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   32
CONECT    7    8    9    9
CONECT    8   33
CONECT    9   10
CONECT   10   34
CONECT   11   12   24   35
CONECT   12   13
CONECT   13   14   22   36
CONECT   14   15
CONECT   15   16   18   37
CONECT   16   17   38   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

HMDB0260230
     RDKit          3D
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy...
 51 53  0  0  0  0  0  0  0  0999 V2000
   -1.2443    0.4310   -2.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484    0.0754   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   -0.5087   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350   -0.6010   -2.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030   -1.1205   -2.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5846   -1.5848   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379   -1.5130    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4511   -1.9894    1.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -0.9843    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310   -0.9268    1.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945    0.3222   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    0.6431   -0.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -0.2227   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.4968    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -0.3967    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711    0.4188    1.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -0.4577    2.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320   -1.3110    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4307   -0.8376   -0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.6518   -1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -2.9940   -1.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333   -0.7948   -1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    0.2896   -2.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653    1.6050    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    2.7742   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720    3.9751    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    4.0182    1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871    2.8704    2.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    1.6905    1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316   -0.2490   -3.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6116   -1.1899   -3.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5871   -1.9998   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293   -1.9948    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -1.2497    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438   -0.5196    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923   -0.9858    0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -0.9466    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251    0.9716    2.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9659    1.1630    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.1889    2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -2.2768    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699   -1.4483   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -1.5864   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -3.1791   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -1.3547   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317    0.0577   -3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947    2.6967   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    4.8703   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170    4.9510    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550    2.9365    3.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    0.8070    2.4994 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  1  0
  7  9  2  0
  9 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  9  3  1  0
 22 13  1  0
 29 24  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 15 37  1  0
 16 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

Not Available

Chemical Formula

C₂₀H₂₂O₉

Average Molecular Weight

406.387

Monoisotopic Molecular Weight

406.126382288

IUPAC Name

1-(2,3-dihydroxyphenyl)-2-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethan-1-one

Traditional Name

1-(2,3-dihydroxyphenyl)-2-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethanone

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

JSDWBPNKUCWVGX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Benzoin
Alkyl-phenylketone
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Phenylketone
Aryl alkyl ketone
Aryl ketone
Catechol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.04	ALOGPS
logP	0.92	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	8.83	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	98.9 m³·mol⁻¹	ChemAxon
Polarizability	39.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	196.063	32859911
AllCCS	[M+H-H2O]+	193.368	32859911
AllCCS	[M+Na]+	199.257	32859911
AllCCS	[M+NH4]+	198.546	32859911
AllCCS	[M-H]-	191.903	32859911
AllCCS	[M+Na-2H]-	192.129	32859911
AllCCS	[M+HCOO]-	192.525	32859911
DeepCCS	[M+H]+	189.005	30932474
DeepCCS	[M-H]-	186.647	30932474
DeepCCS	[M-2H]-	220.81	30932474
DeepCCS	[M+Na]+	195.913	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone	OCC1OC(OC(C(=O)C2=C(O)C(O)=CC=C2)C2=CC=CC=C2)C(O)C(O)C1O	4133.8	Standard polar	33892256
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone	OCC1OC(OC(C(=O)C2=C(O)C(O)=CC=C2)C2=CC=CC=C2)C(O)C(O)C1O	3802.2	Standard non polar	33892256
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone	OCC1OC(OC(C(=O)C2=C(O)C(O)=CC=C2)C2=CC=CC=C2)C(O)C(O)C1O	3462.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3774.1	Semi standard non polar	33892256
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3704.3	Standard non polar	33892256
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4746.5	Standard polar	33892256
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)=C1O[Si](C)(C)C(C)(C)C	3928.1	Semi standard non polar	33892256
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)=C1O[Si](C)(C)C(C)(C)C	3891.2	Standard non polar	33892256
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)=C1O[Si](C)(C)C(C)(C)C	4503.6	Standard polar	33892256
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3885.5	Semi standard non polar	33892256
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3860.2	Standard non polar	33892256
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4490.8	Standard polar	33892256
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC=C1C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3894.9	Semi standard non polar	33892256
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC=C1C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3824.5	Standard non polar	33892256
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC=C1C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4472.3	Standard polar	33892256
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)=C1O[Si](C)(C)C(C)(C)C	4052.3	Semi standard non polar	33892256
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)=C1O[Si](C)(C)C(C)(C)C	4002.1	Standard non polar	33892256
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)=C1O[Si](C)(C)C(C)(C)C	4292.0	Standard polar	33892256
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)=C1O[Si](C)(C)C(C)(C)C	4065.7	Semi standard non polar	33892256
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)=C1O[Si](C)(C)C(C)(C)C	3965.9	Standard non polar	33892256
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)=C1O[Si](C)(C)C(C)(C)C	4273.2	Standard polar	33892256
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC=C1C(=O)C(OC1OC(CO)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)C1=CC=CC=C1	4010.3	Semi standard non polar	33892256
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC=C1C(=O)C(OC1OC(CO)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)C1=CC=CC=C1	3918.9	Standard non polar	33892256
1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC=C1C(=O)C(OC1OC(CO)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)C1=CC=CC=C1	4230.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2901000000-1aff39116bc675b794b4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone (HMDB0260230)

MOL for HMDB0260230 (1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone)

3D MOL for HMDB0260230 (1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone)

3D SDF for HMDB0260230 (1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone)

3D-SDF for HMDB0260230 (1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone)

PDB for HMDB0260230 (1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone)

3D PDB for HMDB0260230 (1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone)

SMILES for HMDB0260230 (1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone)

INCHI for HMDB0260230 (1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone)

Structure for HMDB0260230 (1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone)

3D Structure for HMDB0260230 (1-(2,3-Dihydroxyphenyl)-2-phenyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra