Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-01 22:47:23 UTC

Update Date

2021-09-26 22:50:10 UTC

HMDB ID

HMDB0242609

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description

(2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, also known as 2,3,5,4'-tetrahydroxystilbene-2-O-b-D-glucoside or THSG CPD, 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 (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s,3r,4s,5s,6r)-2-[2,4-dihydroxy-6-[(e)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 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


  Mrv1533004241517202D          

 29 31  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  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
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0242609
     RDKit          3D
(2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-...
 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.6062    2.7025    1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245    1.8284    1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    0.5441    1.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936   -0.4054    1.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812   -1.1171    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -1.7805    0.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -1.7869   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -2.7997   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681   -3.8840   -1.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -2.7818   -2.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774   -1.7654   -2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237   -1.7524   -4.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894   -0.7525   -2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766   -0.7305   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359    0.3976    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    1.2739    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722    1.5731   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826    2.8753    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792    3.2277   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749    2.2922   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    2.5739   -0.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    1.0151   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    0.6747   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -2.0774    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -2.3124   -0.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239   -1.4978    1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -1.8535    2.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1778    0.0027    1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174    0.5619    1.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044    3.6548    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966    2.3051    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728    1.7231    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    0.7553    2.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976   -0.4800   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643   -3.9614   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -3.6025   -3.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040   -1.3010   -4.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546    0.0701   -2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331    0.5515    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    2.0252    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804    3.6208    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643    4.2305    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7232    3.4837   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    0.2270   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -0.3566   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439   -3.0537    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038   -1.4761   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1719   -1.8477    0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305   -1.0937    3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    0.2315    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982    0.0484    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
  5 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  3  1  0
 14  7  1  0
 23 17  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  5 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 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


  Mrv1533004241517202D          

 29 31  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  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
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242609

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(O)C=C(O)C=C2C=CC2=CC=C(O)C=C2)C(O)C(O)C1O

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

> <INCHI_KEY>
JAYVHSBYKLLDJC-UHFFFAOYSA-N

> <FORMULA>
C20H22O9

> <MOLECULAR_WEIGHT>
406.387

> <EXACT_MASS>
406.126382288

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.40723013539544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.8307574713333334

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.779199113314808

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.195742975340783

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092357419066

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
101.58080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242609
     RDKit          3D
(2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-...
 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.6062    2.7025    1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245    1.8284    1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    0.5441    1.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936   -0.4054    1.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812   -1.1171    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -1.7805    0.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -1.7869   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -2.7997   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681   -3.8840   -1.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -2.7818   -2.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774   -1.7654   -2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237   -1.7524   -4.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894   -0.7525   -2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766   -0.7305   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359    0.3976    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    1.2739    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722    1.5731   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826    2.8753    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792    3.2277   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749    2.2922   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    2.5739   -0.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    1.0151   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    0.6747   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -2.0774    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -2.3124   -0.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239   -1.4978    1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -1.8535    2.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1778    0.0027    1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174    0.5619    1.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044    3.6548    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966    2.3051    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728    1.7231    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    0.7553    2.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976   -0.4800   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643   -3.9614   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -3.6025   -3.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040   -1.3010   -4.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546    0.0701   -2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331    0.5515    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    2.0252    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804    3.6208    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643    4.2305    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7232    3.4837   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    0.2270   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -0.3566   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439   -3.0537    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038   -1.4761   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1719   -1.8477    0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305   -1.0937    3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    0.2315    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982    0.0484    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
  5 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  3  1  0
 14  7  1  0
 23 17  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  5 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 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                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    7   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17                                                       
CONECT   24    5   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    3   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0242609
HETATM    1  O1  UNL     1      -3.606   2.702   1.348  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.525   1.828   1.279  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.913   0.544   1.932  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.894  -0.405   1.917  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.881  -1.117   0.708  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.656  -1.781   0.601  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.082  -1.787  -0.579  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.021  -2.800  -1.505  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.868  -3.884  -1.287  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.720  -2.782  -2.684  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.577  -1.765  -2.968  1.00  0.00           C  
HETATM   12  O5  UNL     1       2.324  -1.752  -4.160  1.00  0.00           O  
HETATM   13  C8  UNL     1       1.689  -0.752  -2.052  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.977  -0.730  -0.875  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.036   0.398   0.001  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.915   1.274   0.302  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.272   1.573  -0.054  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.783   2.875   0.147  1.00  0.00           C  
HETATM   19  C14 UNL     1       5.079   3.228  -0.067  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.975   2.292  -0.504  1.00  0.00           C  
HETATM   21  O6  UNL     1       7.310   2.574  -0.746  1.00  0.00           O  
HETATM   22  C16 UNL     1       5.544   1.015  -0.717  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.225   0.675  -0.494  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.055  -2.077   0.674  1.00  0.00           C  
HETATM   25  O7  UNL     1      -3.510  -2.312  -0.620  1.00  0.00           O  
HETATM   26  C19 UNL     1      -4.224  -1.498   1.451  1.00  0.00           C  
HETATM   27  O8  UNL     1      -4.201  -1.853   2.776  1.00  0.00           O  
HETATM   28  C20 UNL     1      -4.178   0.003   1.298  1.00  0.00           C  
HETATM   29  O9  UNL     1      -5.317   0.562   1.872  1.00  0.00           O  
HETATM   30  H1  UNL     1      -3.304   3.655   1.397  1.00  0.00           H  
HETATM   31  H2  UNL     1      -1.697   2.305   1.846  1.00  0.00           H  
HETATM   32  H3  UNL     1      -2.273   1.723   0.207  1.00  0.00           H  
HETATM   33  H4  UNL     1      -3.144   0.755   2.996  1.00  0.00           H  
HETATM   34  H5  UNL     1      -1.998  -0.480  -0.188  1.00  0.00           H  
HETATM   35  H6  UNL     1      -1.364  -3.961  -0.438  1.00  0.00           H  
HETATM   36  H7  UNL     1       0.611  -3.602  -3.396  1.00  0.00           H  
HETATM   37  H8  UNL     1       1.904  -1.301  -4.968  1.00  0.00           H  
HETATM   38  H9  UNL     1       2.355   0.070  -2.328  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.033   0.551   0.541  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.514   2.025   1.082  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.080   3.621   0.490  1.00  0.00           H  
HETATM   42  H13 UNL     1       5.464   4.231   0.090  1.00  0.00           H  
HETATM   43  H14 UNL     1       7.723   3.484  -0.619  1.00  0.00           H  
HETATM   44  H15 UNL     1       6.205   0.227  -1.065  1.00  0.00           H  
HETATM   45  H16 UNL     1       3.928  -0.357  -0.634  1.00  0.00           H  
HETATM   46  H17 UNL     1      -2.844  -3.054   1.144  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.504  -1.476  -1.144  1.00  0.00           H  
HETATM   48  H19 UNL     1      -5.172  -1.848   0.990  1.00  0.00           H  
HETATM   49  H20 UNL     1      -3.931  -1.094   3.331  1.00  0.00           H  
HETATM   50  H21 UNL     1      -4.147   0.232   0.223  1.00  0.00           H  
HETATM   51  H22 UNL     1      -6.098   0.048   1.542  1.00  0.00           H  
CONECT    1    2   30
CONECT    2    3   31   32
CONECT    3    4   28   33
CONECT    4    5
CONECT    5    6   24   34
CONECT    6    7
CONECT    7    8    8   14
CONECT    8    9   10
CONECT    9   35
CONECT   10   11   11   36
CONECT   11   12   13
CONECT   12   37
CONECT   13   14   14   38
CONECT   14   15
CONECT   15   16   16   39
CONECT   16   17   40
CONECT   17   18   18   23
CONECT   18   19   41
CONECT   19   20   20   42
CONECT   20   21   22
CONECT   21   43
CONECT   22   23   23   44
CONECT   23   45
CONECT   24   25   26   46
CONECT   25   47
CONECT   26   27   28   48
CONECT   27   49
CONECT   28   29   50
CONECT   29   51
END

HMDB0242609
     RDKit          3D
(2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-...
 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.6062    2.7025    1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245    1.8284    1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    0.5441    1.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936   -0.4054    1.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812   -1.1171    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -1.7805    0.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -1.7869   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -2.7997   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681   -3.8840   -1.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -2.7818   -2.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774   -1.7654   -2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237   -1.7524   -4.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894   -0.7525   -2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766   -0.7305   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359    0.3976    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    1.2739    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722    1.5731   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826    2.8753    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792    3.2277   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749    2.2922   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    2.5739   -0.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    1.0151   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    0.6747   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -2.0774    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -2.3124   -0.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239   -1.4978    1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -1.8535    2.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1778    0.0027    1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174    0.5619    1.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044    3.6548    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966    2.3051    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728    1.7231    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    0.7553    2.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976   -0.4800   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643   -3.9614   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -3.6025   -3.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040   -1.3010   -4.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546    0.0701   -2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331    0.5515    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    2.0252    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804    3.6208    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643    4.2305    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7232    3.4837   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    0.2270   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -0.3566   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439   -3.0537    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038   -1.4761   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1719   -1.8477    0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305   -1.0937    3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    0.2315    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982    0.0484    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
  5 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  3  1  0
 14  7  1  0
 23 17  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  5 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3,5,4'-Tetrahydroxystilbene-2-O-b-D-glucoside	HMDB
2,3,5,4'-Tetrahydroxystilbene-2-O-β-D-glucoside	HMDB
(e)-2,3,4',5-beta-Tetrahydroxystilbene-2-beta-D-glucopyranoside	HMDB
2,3,5,4'-Tetrahydroxystilbene 2-O-beta-D-glucoside	HMDB
2,3,5,4'-Tetrahydroxystilbene-2-O-D-glucoside	HMDB
2,3,5,4'-Tetrahydroxystilbene-2-O-glucoside	HMDB
THSG CPD	HMDB
2,3,5,4'-Tetrahydroxystilbene 2-O-glucopyranoside	HMDB
4oh-Stil-2-O-glu	HMDB
2,3,4',5-Tetrahydroxystilbene-2-O-beta-D-glucoside	HMDB

Chemical Formula

C₂₀H₂₂O₉

Average Molecular Weight

406.387

Monoisotopic Molecular Weight

406.126382288

IUPAC Name

2-{2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=C(O)C=C(O)C=C2C=CC2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

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

InChI Key

JAYVHSBYKLLDJC-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
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
4-alkoxyphenol
Phenoxy compound
Phenol ether
Resorcinol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Polyol
Hydrocarbon derivative
Primary alcohol
Organic oxygen compound
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)

Source

Exogenous

Exogenous (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	0.4	ALOGPS
logP	0.83	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	160.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.58 m³·mol⁻¹	ChemAxon
Polarizability	40.41 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	189.987	30932474
DeepCCS	[M-H]-	187.629	30932474
DeepCCS	[M-2H]-	221.92	30932474
DeepCCS	[M+Na]+	197.115	30932474

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.	3.76 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0605 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.79 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1197.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	187.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	104.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	71.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	364.2 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	329.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	592.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	635.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	314.6 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	958.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	205.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	238.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	463.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	375.4 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	143.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	OCC1OC(OC2=C(O)C=C(O)C=C2C=CC2=CC=C(O)C=C2)C(O)C(O)C1O	6337.2	Standard polar	33892256
(2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	OCC1OC(OC2=C(O)C=C(O)C=C2C=CC2=CC=C(O)C=C2)C(O)C(O)C1O	4221.7	Standard non polar	33892256
(2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	OCC1OC(OC2=C(O)C=C(O)C=C2C=CC2=CC=C(O)C=C2)C(O)C(O)C1O	4167.8	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 - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01q0-7839000000-03a402f3ce651f7052a9	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	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 - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 10V, Positive-QTOF	splash10-054k-0292500000-c72e86c45277be9b7da1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 20V, Positive-QTOF	splash10-002e-5976200000-9921de6120625d997335	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 40V, Positive-QTOF	splash10-0002-9333000000-2a8728ca4e0901ebf4fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 10V, Negative-QTOF	splash10-0a4i-0000900000-98a5cb3106f992d8d556	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 20V, Negative-QTOF	splash10-0a4i-2595500000-26e1720dfe27a4d88526	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 40V, Negative-QTOF	splash10-00kg-1970000000-5a5c19222611f224eb72	2021-10-12	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

73981748

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 (2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (HMDB0242609)

MOL for HMDB0242609 ((2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for HMDB0242609 ((2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for HMDB0242609 ((2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for HMDB0242609 ((2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for HMDB0242609 ((2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for HMDB0242609 ((2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for HMDB0242609 ((2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for HMDB0242609 ((2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for HMDB0242609 ((2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for HMDB0242609 ((2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra