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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-01 03:05:12 UTC

Update Date

2021-09-26 22:48:59 UTC

HMDB ID

HMDB0242527

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

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

  Mrv1533004161518502D          

 28 30  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    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
    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
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    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
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  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
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 12 22  2  0  0  0  0
  7 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0242527
     RDKit          3D
(2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydro...
 50 52  0  0  0  0  0  0  0  0999 V2000
   -2.9012    1.4152   -2.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992    0.6261   -1.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4379    1.4383   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105    2.0620    0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    1.3437    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    0.4308    0.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426    0.2997    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    1.2023    1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    1.0240    1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536    1.9405    2.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538   -0.0540    0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916   -0.9687    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -2.0575   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467   -2.3161   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457   -1.7039   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933   -2.5038   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508   -2.0265   -1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   -0.6731   -1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501   -0.1806   -1.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9873    0.1527   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116   -0.3481   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -0.7544    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274    0.7565    2.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448    1.7187    2.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7875   -0.1886    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -1.2739    0.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3888    0.5186    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5813    1.1586    0.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488    1.1592   -3.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001   -0.1964   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4658    0.0991   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0571    2.1845   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340    2.0975    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    2.0595    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349    1.8644    2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -0.1655    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -2.9191   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699   -3.3416   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687   -3.5781   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7193   -2.6597   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7547    0.0339   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1213    1.2392   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    0.3686   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -1.4804   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134    0.1990    2.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894    2.6432    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6368   -0.6022    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371   -1.9041    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6991   -0.2698   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3413    2.1306    0.4702 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
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 12 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 22  7  1  0
 21 15  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  5 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 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
M  END

  Mrv1533004161518502D          

 28 30  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    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
    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
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    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
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  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
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 12 22  2  0  0  0  0
  7 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242527

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=CC(C=CC3=CC=C(O)C=C3)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2

> <INCHI_KEY>
HSTZMXCBWJGKHG-UHFFFAOYSA-N

> <FORMULA>
C20H22O8

> <MOLECULAR_WEIGHT>
390.388

> <EXACT_MASS>
390.131467668

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.851258530344985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
1.134322793

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.720117631170218

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.101978168495853

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730565

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
99.59990000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242527
     RDKit          3D
(2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydro...
 50 52  0  0  0  0  0  0  0  0999 V2000
   -2.9012    1.4152   -2.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992    0.6261   -1.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4379    1.4383   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105    2.0620    0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    1.3437    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    0.4308    0.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426    0.2997    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    1.2023    1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    1.0240    1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536    1.9405    2.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538   -0.0540    0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916   -0.9687    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -2.0575   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467   -2.3161   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457   -1.7039   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933   -2.5038   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508   -2.0265   -1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   -0.6731   -1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501   -0.1806   -1.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9873    0.1527   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116   -0.3481   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -0.7544    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274    0.7565    2.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448    1.7187    2.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7875   -0.1886    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -1.2739    0.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3888    0.5186    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5813    1.1586    0.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488    1.1592   -3.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001   -0.1964   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4658    0.0991   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0571    2.1845   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340    2.0975    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    2.0595    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349    1.8644    2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -0.1655    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -2.9191   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699   -3.3416   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687   -3.5781   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7193   -2.6597   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7547    0.0339   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1213    1.2392   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    0.3686   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -1.4804   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134    0.1990    2.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894    2.6432    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6368   -0.6022    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371   -1.9041    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6991   -0.2698   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3413    2.1306    0.4702 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
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 12 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 22  7  1  0
 21 15  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  5 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 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
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      20.005 -14.630   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15                                                       
CONECT   22   12    7                                                       
CONECT   23    5   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    3   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0242527
HETATM    1  O1  UNL     1      -2.901   1.415  -2.539  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.699   0.626  -1.740  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.438   1.438  -0.674  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.511   2.062   0.102  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.894   1.344   1.083  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.989   0.431   0.611  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.643   0.300   0.760  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.067   1.202   1.512  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.426   1.024   1.632  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.154   1.941   2.396  1.00  0.00           O  
HETATM   11  C7  UNL     1       2.054  -0.054   0.999  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.392  -0.969   0.245  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.997  -2.057  -0.490  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.147  -2.316  -0.942  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.446  -1.704  -1.002  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.593  -2.504  -1.177  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.851  -2.027  -1.345  1.00  0.00           C  
HETATM   18  C14 UNL     1       7.067  -0.673  -1.351  1.00  0.00           C  
HETATM   19  O5  UNL     1       8.350  -0.181  -1.520  1.00  0.00           O  
HETATM   20  C15 UNL     1       5.987   0.153  -1.185  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.712  -0.348  -1.017  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.003  -0.754   0.146  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.927   0.757   2.025  1.00  0.00           C  
HETATM   24  O6  UNL     1      -4.745   1.719   2.566  1.00  0.00           O  
HETATM   25  C19 UNL     1      -4.788  -0.189   1.214  1.00  0.00           C  
HETATM   26  O7  UNL     1      -4.014  -1.274   0.800  1.00  0.00           O  
HETATM   27  C20 UNL     1      -5.389   0.519   0.013  1.00  0.00           C  
HETATM   28  O8  UNL     1      -6.581   1.159   0.390  1.00  0.00           O  
HETATM   29  H1  UNL     1      -2.949   1.159  -3.508  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.100  -0.196  -1.312  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.466   0.099  -2.387  1.00  0.00           H  
HETATM   32  H4  UNL     1      -5.057   2.184  -1.263  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.334   2.097   1.721  1.00  0.00           H  
HETATM   34  H6  UNL     1      -0.392   2.059   2.021  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.135   1.864   2.519  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.130  -0.165   1.177  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.253  -2.919  -0.720  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.170  -3.342  -1.481  1.00  0.00           H  
HETATM   39  H11 UNL     1       5.469  -3.578  -1.177  1.00  0.00           H  
HETATM   40  H12 UNL     1       7.719  -2.660  -1.478  1.00  0.00           H  
HETATM   41  H13 UNL     1       8.755   0.034  -2.417  1.00  0.00           H  
HETATM   42  H14 UNL     1       6.121   1.239  -1.184  1.00  0.00           H  
HETATM   43  H15 UNL     1       3.874   0.369  -0.936  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.538  -1.480  -0.455  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.413   0.199   2.815  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.489   2.643   2.317  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.637  -0.602   1.796  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.937  -1.904   1.546  1.00  0.00           H  
HETATM   49  H21 UNL     1      -5.699  -0.270  -0.713  1.00  0.00           H  
HETATM   50  H22 UNL     1      -6.341   2.131   0.470  1.00  0.00           H  
CONECT    1    2   29
CONECT    2    3   30   31
CONECT    3    4   27   32
CONECT    4    5
CONECT    5    6   23   33
CONECT    6    7
CONECT    7    8    8   22
CONECT    8    9   34
CONECT    9   10   11   11
CONECT   10   35
CONECT   11   12   36
CONECT   12   13   22   22
CONECT   13   14   14   37
CONECT   14   15   38
CONECT   15   16   16   21
CONECT   16   17   39
CONECT   17   18   18   40
CONECT   18   19   20
CONECT   19   41
CONECT   20   21   21   42
CONECT   21   43
CONECT   22   44
CONECT   23   24   25   45
CONECT   24   46
CONECT   25   26   27   47
CONECT   26   48
CONECT   27   28   49
CONECT   28   50
END

HMDB0242527
     RDKit          3D
(2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydro...
 50 52  0  0  0  0  0  0  0  0999 V2000
   -2.9012    1.4152   -2.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992    0.6261   -1.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4379    1.4383   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105    2.0620    0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    1.3437    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    0.4308    0.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426    0.2997    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    1.2023    1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    1.0240    1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536    1.9405    2.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538   -0.0540    0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916   -0.9687    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -2.0575   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467   -2.3161   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457   -1.7039   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933   -2.5038   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508   -2.0265   -1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   -0.6731   -1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501   -0.1806   -1.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9873    0.1527   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116   -0.3481   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -0.7544    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274    0.7565    2.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448    1.7187    2.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7875   -0.1886    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -1.2739    0.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3888    0.5186    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5813    1.1586    0.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488    1.1592   -3.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001   -0.1964   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4658    0.0991   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0571    2.1845   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340    2.0975    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    2.0595    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349    1.8644    2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -0.1655    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -2.9191   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699   -3.3416   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687   -3.5781   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7193   -2.6597   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7547    0.0339   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1213    1.2392   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    0.3686   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -1.4804   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134    0.1990    2.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894    2.6432    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6368   -0.6022    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371   -1.9041    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6991   -0.2698   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3413    2.1306    0.4702 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
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 12 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 22  7  1  0
 21 15  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  5 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 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
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₈

Average Molecular Weight

390.388

Monoisotopic Molecular Weight

390.131467668

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC(O)=CC(C=CC3=CC=C(O)C=C3)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2

InChI Key

HSTZMXCBWJGKHG-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
Phenoxy compound
Styrene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD-6958 )

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	0.65	ALOGPS
logP	1.13	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.6 m³·mol⁻¹	ChemAxon
Polarizability	39.85 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]+	190.464	30932474
DeepCCS	[M-H]-	188.106	30932474
DeepCCS	[M-2H]-	222.305	30932474
DeepCCS	[M+Na]+	197.533	30932474
AllCCS	[M+H]+	192.7	32859911
AllCCS	[M+H-H2O]+	190.2	32859911
AllCCS	[M+NH4]+	195.1	32859911
AllCCS	[M+Na]+	195.8	32859911
AllCCS	[M-H]-	187.3	32859911
AllCCS	[M+Na-2H]-	187.5	32859911
AllCCS	[M+HCOO]-	187.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	OCC1OC(OC2=CC(O)=CC(C=CC3=CC=C(O)C=C3)=C2)C(O)C(O)C1O	6196.6	Standard polar	33892256
(2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	OCC1OC(OC2=CC(O)=CC(C=CC3=CC=C(O)C=C3)=C2)C(O)C(O)C1O	4044.7	Standard non polar	33892256
(2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	OCC1OC(OC2=CC(O)=CC(C=CC3=CC=C(O)C=C3)=C2)C(O)C(O)C1O	4047.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fr-8849000000-afa4a3b76849d4e46f85	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[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-[3-Hydroxy-5-[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-[3-Hydroxy-5-[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-[3-Hydroxy-5-[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-[3-Hydroxy-5-[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-[3-Hydroxy-5-[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-[3-Hydroxy-5-[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-[3-Hydroxy-5-[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-[3-Hydroxy-5-[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-[3-Hydroxy-5-[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-[3-Hydroxy-5-[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-[3-Hydroxy-5-[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-[3-Hydroxy-5-[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-[3-Hydroxy-5-[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-[3-Hydroxy-5-[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-[3-Hydroxy-5-[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-[3-Hydroxy-5-[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-[3-Hydroxy-5-[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-[3-Hydroxy-5-[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-[3-Hydroxy-5-[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-[3-Hydroxy-5-[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-[3-Hydroxy-5-[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-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_3_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-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 6V, Positive-QTOF	splash10-004i-0290000000-a468f507d574efe0b293	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 6V, Positive-QTOF	splash10-004i-0290000000-352b38e324b0af7c732d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 6V, Positive-QTOF	splash10-0006-0900000000-43fee3eab01eb7f3ba30	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 6V, Positive-QTOF	splash10-004i-0090000000-c5dcbac37a3ae2972b69	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 6V, Positive-QTOF	splash10-004i-0092000000-36b9132495733ec905fa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 6V, Positive-QTOF	splash10-004i-0092000000-15eb6c5280f257e5b590	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 6V, Positive-QTOF	splash10-0006-0900000000-d83266a63710f20146e3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 6V, Positive-QTOF	splash10-004i-0190000000-37ff1ef9386adf67cfa0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 6V, Positive-QTOF	splash10-004i-0190000000-befcd4a70831c19b5037	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 6V, Negative-QTOF	splash10-004i-0090000000-e25269d5e15c897f23ee	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 6V, Positive-QTOF	splash10-004i-0092000000-82a5180aef16b3df8ed1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 6V, Positive-QTOF	splash10-0006-0900000000-143d919f7bd86cca5c0a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 6V, Positive-QTOF	splash10-004i-0290000000-c8c0df542149739d72fd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 6V, Positive-QTOF	splash10-004i-0090000000-db6f36188f3a6c4d6ec4	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 10V, Positive-QTOF	splash10-004i-0093000000-db6cc3e38ec6a329bb4a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 20V, Positive-QTOF	splash10-004i-0393000000-c0f86e21c3809680c244	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 40V, Positive-QTOF	splash10-05r1-9853000000-f8d23ea0f94b8a70ea3f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 10V, Negative-QTOF	splash10-004i-0093000000-655d741da505269e9db7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 20V, Negative-QTOF	splash10-004i-0091000000-562cf0025a622edbc751	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 40V, Negative-QTOF	splash10-004i-1890000000-a058f1a4a93bd575f520	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

349031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

393787

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-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (HMDB0242527)

MOL for HMDB0242527 ((2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for HMDB0242527 ((2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for HMDB0242527 ((2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for HMDB0242527 ((2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for HMDB0242527 ((2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for HMDB0242527 ((2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for HMDB0242527 ((2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for HMDB0242527 ((2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for HMDB0242527 ((2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for HMDB0242527 ((2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra