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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-11 16:33:52 UTC

Update Date

2022-03-07 03:18:19 UTC

HMDB ID

HMDB0240554

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Piceid 4'-sulfate

Description

Piceid 4'-sulfate 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 Piceid 4'-sulfate.

Structure

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


  Mrv1652310111918342D          

 39 41  0  0  1  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   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
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    9.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    7.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  1  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  1  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 10  1  0  0  0  0
 22 13  1  0  0  0  0
 17 23  1  6  0  0  0
 18 24  1  6  0  0  0
 19 25  1  6  0  0  0
 29 15  1  0  0  0  0
 20 29  1  1  0  0  0
 30 16  1  0  0  0  0
 30 20  1  0  0  0  0
 31 14  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  2  0  0  0  0
 32 28  2  0  0  0  0
 32 31  1  0  0  0  0
 33  1  1  0  0  0  0
 34  2  1  0  0  0  0
 16 35  1  6  0  0  0
 17 36  1  1  0  0  0
 18 37  1  6  0  0  0
 19 38  1  1  0  0  0
 20 39  1  6  0  0  0
M  END

HMDB0240554
     RDKit          3D
Piceid 4'-sulfate
 54 56  0  0  0  0  0  0  0  0999 V2000
    7.9192    2.1139   -1.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030    2.5084    0.3422 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.8602    2.1618    0.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    4.1530    0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5424    1.6806    1.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803    1.1679    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695   -0.1074    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9207   -0.6138    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728    0.1203    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790   -0.4218    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343   -1.6064   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -2.1527   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953   -3.4360   -1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -4.0120   -1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -5.3067   -2.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823   -3.2749   -1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -1.9897   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161   -1.3140   -0.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   -0.0270   -0.3417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7125   -0.1672    0.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607    0.9081    0.9638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2908    0.6691    2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158    0.5744    3.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5862    1.0647   -0.1060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9831    2.3856   -0.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0358    0.5400   -1.4029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2896   -0.8270   -1.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459    0.8272   -1.4100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3649    2.1810   -1.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518   -1.4471   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076    1.3903    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    1.9061    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801    4.3097    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0802   -0.6812    0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269   -1.6188   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079    0.2319    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -2.2479   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -4.0356   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024   -6.0486   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926   -3.7742   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    0.4616   -0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248    1.8749    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8822   -0.2834    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0290    1.4731    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599    0.8826    4.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5259    0.5165    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3601    2.7436    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5125    1.0972   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903   -1.1692   -2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458    0.6312   -2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463    2.7505   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834   -0.4467   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201    2.0034    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447    2.9061    1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  2  0
  9 31  1  0
 31 32  2  0
 32  6  1  0
 30 12  1  0
 28 19  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  1
 21 42  1  1
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  1
 25 47  1  0
 26 48  1  6
 27 49  1  0
 28 50  1  6
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
M  END


  Mrv1652310111918342D          

 39 41  0  0  1  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   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
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    9.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    7.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  1  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  1  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 10  1  0  0  0  0
 22 13  1  0  0  0  0
 17 23  1  6  0  0  0
 18 24  1  6  0  0  0
 19 25  1  6  0  0  0
 29 15  1  0  0  0  0
 20 29  1  1  0  0  0
 30 16  1  0  0  0  0
 30 20  1  0  0  0  0
 31 14  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  2  0  0  0  0
 32 28  2  0  0  0  0
 32 31  1  0  0  0  0
 33  1  1  0  0  0  0
 34  2  1  0  0  0  0
 16 35  1  6  0  0  0
 17 36  1  1  0  0  0
 18 37  1  6  0  0  0
 19 38  1  1  0  0  0
 20 39  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0240554

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(=C(\[H])C1=CC(O)=CC(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=C1)C1=CC=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O11S/c21-10-16-17(23)18(24)19(25)20(30-16)29-15-8-12(7-13(22)9-15)2-1-11-3-5-14(6-4-11)31-32(26,27)28/h1-9,16-25H,10H2,(H,26,27,28)/b2-1+/t16-,17-,18+,19-,20-/m1/s1

> <INCHI_KEY>
OPXYKICHKIQGOV-CUYWLFDKSA-N

> <FORMULA>
C20H22O11S

> <MOLECULAR_WEIGHT>
470.45

> <EXACT_MASS>
470.088282702

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.52936463204445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(E)-2-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-1.2730672174882411

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.826760745915035

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1173311755012625

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730565

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
109.59169999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(E)-2-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240554
     RDKit          3D
Piceid 4'-sulfate
 54 56  0  0  0  0  0  0  0  0999 V2000
    7.9192    2.1139   -1.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030    2.5084    0.3422 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.8602    2.1618    0.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    4.1530    0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5424    1.6806    1.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803    1.1679    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695   -0.1074    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9207   -0.6138    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728    0.1203    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790   -0.4218    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343   -1.6064   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -2.1527   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953   -3.4360   -1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -4.0120   -1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -5.3067   -2.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823   -3.2749   -1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -1.9897   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161   -1.3140   -0.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   -0.0270   -0.3417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7125   -0.1672    0.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607    0.9081    0.9638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2908    0.6691    2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158    0.5744    3.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5862    1.0647   -0.1060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9831    2.3856   -0.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0358    0.5400   -1.4029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2896   -0.8270   -1.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459    0.8272   -1.4100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3649    2.1810   -1.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518   -1.4471   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076    1.3903    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    1.9061    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801    4.3097    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0802   -0.6812    0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269   -1.6188   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079    0.2319    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -2.2479   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -4.0356   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024   -6.0486   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926   -3.7742   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    0.4616   -0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248    1.8749    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8822   -0.2834    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0290    1.4731    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599    0.8826    4.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5259    0.5165    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3601    2.7436    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5125    1.0972   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903   -1.1692   -2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458    0.6312   -2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463    2.7505   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834   -0.4467   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201    2.0034    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447    2.9061    1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  2  0
  9 31  1  0
 31 32  2  0
 32  6  1  0
 30 12  1  0
 28 19  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  1
 21 42  1  1
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  1
 25 47  1  0
 26 48  1  6
 27 49  1  0
 28 50  1  6
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
M  END

HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667  16.940   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.771  17.504   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.231  14.836   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335  15.400   0.000  0.00  0.00           O+0
HETATM   32  S   UNK     0       4.001  16.170   0.000  0.00  0.00           S+0
HETATM   33  H   UNK     0       6.668   8.470   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.667   9.240   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1    2   11   33                                                  
CONECT    2    1   12   34                                                  
CONECT    3    5   11                                                       
CONECT    4    6   11                                                       
CONECT    5    3   14                                                       
CONECT    6    4   14                                                       
CONECT    7   12   13                                                       
CONECT    8   12   15                                                       
CONECT    9   13   15                                                       
CONECT   10   16   21                                                       
CONECT   11    1    3    4                                                  
CONECT   12    2    7    8                                                  
CONECT   13    7    9   22                                                  
CONECT   14    5    6   31                                                  
CONECT   15    8    9   29                                                  
CONECT   16   10   17   30   35                                             
CONECT   17   16   18   23   36                                             
CONECT   18   17   19   24   37                                             
CONECT   19   18   20   25   38                                             
CONECT   20   19   29   30   39                                             
CONECT   21   10                                                            
CONECT   22   13                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26   32                                                            
CONECT   27   32                                                            
CONECT   28   32                                                            
CONECT   29   15   20                                                       
CONECT   30   16   20                                                       
CONECT   31   14   32                                                       
CONECT   32   26   27   28   31                                             
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35   16                                                            
CONECT   36   17                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

COMPND    HMDB0240554
HETATM    1  O1  UNL     1       7.919   2.114  -1.026  1.00  0.00           O  
HETATM    2  S1  UNL     1       8.403   2.508   0.342  1.00  0.00           S  
HETATM    3  O2  UNL     1       9.860   2.162   0.461  1.00  0.00           O  
HETATM    4  O3  UNL     1       8.149   4.153   0.504  1.00  0.00           O  
HETATM    5  O4  UNL     1       7.542   1.681   1.568  1.00  0.00           O  
HETATM    6  C1  UNL     1       6.280   1.168   1.219  1.00  0.00           C  
HETATM    7  C2  UNL     1       6.170  -0.107   0.713  1.00  0.00           C  
HETATM    8  C3  UNL     1       4.921  -0.614   0.368  1.00  0.00           C  
HETATM    9  C4  UNL     1       3.773   0.120   0.514  1.00  0.00           C  
HETATM   10  C5  UNL     1       2.479  -0.422   0.149  1.00  0.00           C  
HETATM   11  C6  UNL     1       2.234  -1.606  -0.337  1.00  0.00           C  
HETATM   12  C7  UNL     1       0.943  -2.153  -0.703  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.895  -3.436  -1.204  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.308  -4.012  -1.571  1.00  0.00           C  
HETATM   15  O5  UNL     1      -0.301  -5.307  -2.070  1.00  0.00           O  
HETATM   16  C10 UNL     1      -1.482  -3.275  -1.427  1.00  0.00           C  
HETATM   17  C11 UNL     1      -1.462  -1.990  -0.928  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.616  -1.314  -0.806  1.00  0.00           O  
HETATM   19  C12 UNL     1      -2.891  -0.027  -0.342  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.712  -0.167   0.774  1.00  0.00           O  
HETATM   21  C13 UNL     1      -4.561   0.908   0.964  1.00  0.00           C  
HETATM   22  C14 UNL     1      -5.291   0.669   2.278  1.00  0.00           C  
HETATM   23  O8  UNL     1      -4.416   0.574   3.347  1.00  0.00           O  
HETATM   24  C15 UNL     1      -5.586   1.065  -0.106  1.00  0.00           C  
HETATM   25  O9  UNL     1      -5.983   2.386  -0.311  1.00  0.00           O  
HETATM   26  C16 UNL     1      -5.036   0.540  -1.403  1.00  0.00           C  
HETATM   27  O10 UNL     1      -5.290  -0.827  -1.496  1.00  0.00           O  
HETATM   28  C17 UNL     1      -3.546   0.827  -1.410  1.00  0.00           C  
HETATM   29  O11 UNL     1      -3.365   2.181  -1.134  1.00  0.00           O  
HETATM   30  C18 UNL     1      -0.252  -1.447  -0.574  1.00  0.00           C  
HETATM   31  C19 UNL     1       3.908   1.390   1.020  1.00  0.00           C  
HETATM   32  C20 UNL     1       5.146   1.906   1.368  1.00  0.00           C  
HETATM   33  H1  UNL     1       7.180   4.310   0.475  1.00  0.00           H  
HETATM   34  H2  UNL     1       7.080  -0.681   0.601  1.00  0.00           H  
HETATM   35  H3  UNL     1       4.927  -1.619  -0.020  1.00  0.00           H  
HETATM   36  H4  UNL     1       1.608   0.232   0.297  1.00  0.00           H  
HETATM   37  H5  UNL     1       3.105  -2.248  -0.480  1.00  0.00           H  
HETATM   38  H6  UNL     1       1.814  -4.036  -1.325  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.402  -6.049  -1.370  1.00  0.00           H  
HETATM   40  H8  UNL     1      -2.393  -3.774  -1.729  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.949   0.462  -0.038  1.00  0.00           H  
HETATM   42  H10 UNL     1      -4.025   1.875   1.088  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.882  -0.283   2.249  1.00  0.00           H  
HETATM   44  H12 UNL     1      -6.029   1.473   2.494  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.860   0.883   4.173  1.00  0.00           H  
HETATM   46  H14 UNL     1      -6.526   0.517   0.195  1.00  0.00           H  
HETATM   47  H15 UNL     1      -6.360   2.744   0.530  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.512   1.097  -2.240  1.00  0.00           H  
HETATM   49  H17 UNL     1      -5.190  -1.169  -2.401  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.146   0.631  -2.410  1.00  0.00           H  
HETATM   51  H19 UNL     1      -4.046   2.750  -1.568  1.00  0.00           H  
HETATM   52  H20 UNL     1      -0.183  -0.447  -0.179  1.00  0.00           H  
HETATM   53  H21 UNL     1       3.020   2.003   1.151  1.00  0.00           H  
HETATM   54  H22 UNL     1       5.245   2.906   1.766  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   33
CONECT    5    6
CONECT    6    7    7   32
CONECT    7    8   34
CONECT    8    9    9   35
CONECT    9   10   31
CONECT   10   11   11   36
CONECT   11   12   37
CONECT   12   13   13   30
CONECT   13   14   38
CONECT   14   15   16   16
CONECT   15   39
CONECT   16   17   40
CONECT   17   18   30   30
CONECT   18   19
CONECT   19   20   28   41
CONECT   20   21
CONECT   21   22   24   42
CONECT   22   23   43   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
CONECT   30   52
CONECT   31   32   32   53
CONECT   32   54
END

HMDB0240554
     RDKit          3D
Piceid 4'-sulfate
 54 56  0  0  0  0  0  0  0  0999 V2000
    7.9192    2.1139   -1.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030    2.5084    0.3422 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.8602    2.1618    0.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    4.1530    0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5424    1.6806    1.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803    1.1679    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695   -0.1074    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9207   -0.6138    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728    0.1203    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790   -0.4218    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343   -1.6064   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -2.1527   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953   -3.4360   -1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -4.0120   -1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -5.3067   -2.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823   -3.2749   -1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -1.9897   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161   -1.3140   -0.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   -0.0270   -0.3417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7125   -0.1672    0.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607    0.9081    0.9638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2908    0.6691    2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158    0.5744    3.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5862    1.0647   -0.1060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9831    2.3856   -0.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0358    0.5400   -1.4029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2896   -0.8270   -1.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459    0.8272   -1.4100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3649    2.1810   -1.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518   -1.4471   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076    1.3903    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    1.9061    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801    4.3097    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0802   -0.6812    0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269   -1.6188   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079    0.2319    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -2.2479   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -4.0356   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024   -6.0486   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926   -3.7742   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    0.4616   -0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248    1.8749    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8822   -0.2834    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0290    1.4731    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599    0.8826    4.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5259    0.5165    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3601    2.7436    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5125    1.0972   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903   -1.1692   -2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458    0.6312   -2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463    2.7505   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834   -0.4467   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201    2.0034    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447    2.9061    1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  2  0
  9 31  1  0
 31 32  2  0
 32  6  1  0
 30 12  1  0
 28 19  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  1
 21 42  1  1
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  1
 25 47  1  0
 26 48  1  6
 27 49  1  0
 28 50  1  6
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Piceid 4'-sulfuric acid	Generator
Piceid 4'-sulphate	Generator
Piceid 4'-sulphuric acid	Generator
{4-[(e)-2-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenyl}oxidanesulfonate	HMDB
{4-[(e)-2-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenyl}oxidanesulphonate	HMDB
{4-[(e)-2-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenyl}oxidanesulphonic acid	HMDB

Chemical Formula

C₂₀H₂₂O₁₁S

Average Molecular Weight

470.45

Monoisotopic Molecular Weight

470.088282702

IUPAC Name

{4-[(E)-2-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenyl}oxidanesulfonic acid

Traditional Name

{4-[(E)-2-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC(O)=CC(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=C1)C1=CC=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C20H22O11S/c21-10-16-17(23)18(24)19(25)20(30-16)29-15-8-12(7-13(22)9-15)2-1-11-3-5-14(6-4-11)31-32(26,27)28/h1-9,16-25H,10H2,(H,26,27,28)/b2-1+/t16-,17-,18+,19-,20-/m1/s1

InChI Key

OPXYKICHKIQGOV-CUYWLFDKSA-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
Phenylsulfate
O-glycosyl compound
Glycosyl compound
Arylsulfate
Styrene
Phenol ether
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Oxane
Organic sulfuric acid or derivatives
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	-0.45	ALOGPS
logP	-1.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	109.59 m³·mol⁻¹	ChemAxon
Polarizability	45.53 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	208.529	30932474
DeepCCS	[M-H]-	206.874	30932474
DeepCCS	[M-2H]-	240.912	30932474
DeepCCS	[M+Na]+	214.684	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Piceid 4'-sulfate	[H]\C(=C(\[H])C1=CC(O)=CC(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=C1)C1=CC=C(OS(O)(=O)=O)C=C1	6696.9	Standard polar	33892256
Piceid 4'-sulfate	[H]\C(=C(\[H])C1=CC(O)=CC(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=C1)C1=CC=C(OS(O)(=O)=O)C=C1	3697.8	Standard non polar	33892256
Piceid 4'-sulfate	[H]\C(=C(\[H])C1=CC(O)=CC(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=C1)C1=CC=C(OS(O)(=O)=O)C=C1	4217.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Piceid 4'-sulfate,1TMS,isomer #1	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1	4235.7	Semi standard non polar	33892256
Piceid 4'-sulfate,1TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4211.4	Semi standard non polar	33892256
Piceid 4'-sulfate,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)[C@H](O)[C@H]1O	4185.1	Semi standard non polar	33892256
Piceid 4'-sulfate,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)O[C@H](CO)[C@H]1O	4166.3	Semi standard non polar	33892256
Piceid 4'-sulfate,1TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	4180.2	Semi standard non polar	33892256
Piceid 4'-sulfate,1TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(/C=C/C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1	4239.1	Semi standard non polar	33892256
Piceid 4'-sulfate,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4199.8	Semi standard non polar	33892256
Piceid 4'-sulfate,2TMS,isomer #10	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)O[C@@H]1CO	4140.9	Semi standard non polar	33892256
Piceid 4'-sulfate,2TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	4123.5	Semi standard non polar	33892256
Piceid 4'-sulfate,2TMS,isomer #12	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=C2)[C@H](O)[C@H]1O	4162.4	Semi standard non polar	33892256
Piceid 4'-sulfate,2TMS,isomer #13	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)O[C@H](CO)[C@H]1O	4139.4	Semi standard non polar	33892256
Piceid 4'-sulfate,2TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=C2)O[C@H](CO)[C@H]1O	4140.7	Semi standard non polar	33892256
Piceid 4'-sulfate,2TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	4158.6	Semi standard non polar	33892256
Piceid 4'-sulfate,2TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1	4184.8	Semi standard non polar	33892256
Piceid 4'-sulfate,2TMS,isomer #3	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	4158.8	Semi standard non polar	33892256
Piceid 4'-sulfate,2TMS,isomer #4	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	4173.5	Semi standard non polar	33892256
Piceid 4'-sulfate,2TMS,isomer #5	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1	4228.5	Semi standard non polar	33892256
Piceid 4'-sulfate,2TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4163.6	Semi standard non polar	33892256
Piceid 4'-sulfate,2TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4148.9	Semi standard non polar	33892256
Piceid 4'-sulfate,2TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4180.6	Semi standard non polar	33892256
Piceid 4'-sulfate,2TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4173.2	Semi standard non polar	33892256
Piceid 4'-sulfate,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4121.3	Semi standard non polar	33892256
Piceid 4'-sulfate,3TMS,isomer #10	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	4114.7	Semi standard non polar	33892256
Piceid 4'-sulfate,3TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4071.8	Semi standard non polar	33892256
Piceid 4'-sulfate,3TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4087.8	Semi standard non polar	33892256
Piceid 4'-sulfate,3TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4068.3	Semi standard non polar	33892256
Piceid 4'-sulfate,3TMS,isomer #14	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4082.1	Semi standard non polar	33892256
Piceid 4'-sulfate,3TMS,isomer #15	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4053.4	Semi standard non polar	33892256
Piceid 4'-sulfate,3TMS,isomer #16	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4088.4	Semi standard non polar	33892256
Piceid 4'-sulfate,3TMS,isomer #17	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)O[C@H](CO)[C@H]1O[Si](C)(C)C	4051.9	Semi standard non polar	33892256
Piceid 4'-sulfate,3TMS,isomer #18	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=C2)O[C@@H]1CO	4041.3	Semi standard non polar	33892256
Piceid 4'-sulfate,3TMS,isomer #19	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	4032.9	Semi standard non polar	33892256
Piceid 4'-sulfate,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4121.6	Semi standard non polar	33892256
Piceid 4'-sulfate,3TMS,isomer #20	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=C2)O[C@H](CO)[C@H]1O	4041.1	Semi standard non polar	33892256
Piceid 4'-sulfate,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4145.2	Semi standard non polar	33892256
Piceid 4'-sulfate,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4133.1	Semi standard non polar	33892256
Piceid 4'-sulfate,3TMS,isomer #5	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	4104.1	Semi standard non polar	33892256
Piceid 4'-sulfate,3TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	4105.5	Semi standard non polar	33892256
Piceid 4'-sulfate,3TMS,isomer #7	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1	4134.4	Semi standard non polar	33892256
Piceid 4'-sulfate,3TMS,isomer #8	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	4106.0	Semi standard non polar	33892256
Piceid 4'-sulfate,3TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	4116.7	Semi standard non polar	33892256
Piceid 4'-sulfate,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4065.0	Semi standard non polar	33892256
Piceid 4'-sulfate,4TMS,isomer #10	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	4057.2	Semi standard non polar	33892256
Piceid 4'-sulfate,4TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4028.2	Semi standard non polar	33892256
Piceid 4'-sulfate,4TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4004.1	Semi standard non polar	33892256
Piceid 4'-sulfate,4TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4003.1	Semi standard non polar	33892256
Piceid 4'-sulfate,4TMS,isomer #14	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4022.0	Semi standard non polar	33892256
Piceid 4'-sulfate,4TMS,isomer #15	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=C2)O[C@H](CO)[C@H]1O[Si](C)(C)C	3985.6	Semi standard non polar	33892256
Piceid 4'-sulfate,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4067.0	Semi standard non polar	33892256
Piceid 4'-sulfate,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4069.2	Semi standard non polar	33892256
Piceid 4'-sulfate,4TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4091.5	Semi standard non polar	33892256
Piceid 4'-sulfate,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4071.6	Semi standard non polar	33892256
Piceid 4'-sulfate,4TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4089.7	Semi standard non polar	33892256
Piceid 4'-sulfate,4TMS,isomer #7	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	4064.1	Semi standard non polar	33892256
Piceid 4'-sulfate,4TMS,isomer #8	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	4061.2	Semi standard non polar	33892256
Piceid 4'-sulfate,4TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	4055.3	Semi standard non polar	33892256
Piceid 4'-sulfate,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4068.4	Semi standard non polar	33892256
Piceid 4'-sulfate,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4047.6	Semi standard non polar	33892256
Piceid 4'-sulfate,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4045.1	Semi standard non polar	33892256
Piceid 4'-sulfate,5TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4066.1	Semi standard non polar	33892256
Piceid 4'-sulfate,5TMS,isomer #5	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	4044.4	Semi standard non polar	33892256
Piceid 4'-sulfate,5TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3994.3	Semi standard non polar	33892256
Piceid 4'-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1	4503.4	Semi standard non polar	33892256
Piceid 4'-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4460.5	Semi standard non polar	33892256
Piceid 4'-sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)[C@H](O)[C@H]1O	4433.6	Semi standard non polar	33892256
Piceid 4'-sulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)O[C@H](CO)[C@H]1O	4412.1	Semi standard non polar	33892256
Piceid 4'-sulfate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	4427.8	Semi standard non polar	33892256
Piceid 4'-sulfate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(/C=C/C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1	4466.0	Semi standard non polar	33892256
Piceid 4'-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4695.2	Semi standard non polar	33892256
Piceid 4'-sulfate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)O[C@@H]1CO	4589.4	Semi standard non polar	33892256
Piceid 4'-sulfate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4577.0	Semi standard non polar	33892256
Piceid 4'-sulfate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)=C2)[C@H](O)[C@H]1O	4606.2	Semi standard non polar	33892256
Piceid 4'-sulfate,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)O[C@H](CO)[C@H]1O	4586.1	Semi standard non polar	33892256
Piceid 4'-sulfate,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)=C2)O[C@H](CO)[C@H]1O	4591.2	Semi standard non polar	33892256
Piceid 4'-sulfate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	4598.3	Semi standard non polar	33892256
Piceid 4'-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1	4691.5	Semi standard non polar	33892256
Piceid 4'-sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1	4676.3	Semi standard non polar	33892256
Piceid 4'-sulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4668.2	Semi standard non polar	33892256
Piceid 4'-sulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1	4707.5	Semi standard non polar	33892256
Piceid 4'-sulfate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4609.6	Semi standard non polar	33892256
Piceid 4'-sulfate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4601.7	Semi standard non polar	33892256
Piceid 4'-sulfate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4621.6	Semi standard non polar	33892256
Piceid 4'-sulfate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4621.4	Semi standard non polar	33892256
Piceid 4'-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4843.9	Semi standard non polar	33892256
Piceid 4'-sulfate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4826.2	Semi standard non polar	33892256
Piceid 4'-sulfate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4711.3	Semi standard non polar	33892256
Piceid 4'-sulfate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4725.9	Semi standard non polar	33892256
Piceid 4'-sulfate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4714.5	Semi standard non polar	33892256
Piceid 4'-sulfate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4729.0	Semi standard non polar	33892256
Piceid 4'-sulfate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4710.9	Semi standard non polar	33892256
Piceid 4'-sulfate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4732.2	Semi standard non polar	33892256
Piceid 4'-sulfate,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=C2)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	4704.6	Semi standard non polar	33892256
Piceid 4'-sulfate,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)=C2)O[C@@H]1CO	4674.9	Semi standard non polar	33892256
Piceid 4'-sulfate,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4670.7	Semi standard non polar	33892256
Piceid 4'-sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4865.6	Semi standard non polar	33892256
Piceid 4'-sulfate,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)=C2)O[C@H](CO)[C@H]1O	4676.9	Semi standard non polar	33892256
Piceid 4'-sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(OS(=O)(=O)O)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4873.6	Semi standard non polar	33892256
Piceid 4'-sulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4855.8	Semi standard non polar	33892256
Piceid 4'-sulfate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1	4832.3	Semi standard non polar	33892256
Piceid 4'-sulfate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4827.8	Semi standard non polar	33892256
Piceid 4'-sulfate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1	4852.8	Semi standard non polar	33892256
Piceid 4'-sulfate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4826.8	Semi standard non polar	33892256
Piceid 4'-sulfate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1	4844.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Piceid 4'-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Piceid 4'-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piceid 4'-sulfate 10V, Negative-QTOF	splash10-0a4i-0009000000-2be52c950c7e95356525	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piceid 4'-sulfate 20V, Negative-QTOF	splash10-0a4i-1029000000-b23ed3dcdbe87fd351a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piceid 4'-sulfate 40V, Negative-QTOF	splash10-0a6s-3594000000-9a58a73b0ae93605a59d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piceid 4'-sulfate 10V, Positive-QTOF	splash10-0a4i-0039300000-8d6352c661dff1a31309	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piceid 4'-sulfate 20V, Positive-QTOF	splash10-0bvl-2197200000-f9dfc5f6ea9873c075cd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piceid 4'-sulfate 40V, Positive-QTOF	splash10-0c01-7369000000-cbb8712c65fea1e8a313	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB093748

KNApSAcK ID

Not Available

Chemspider ID

9014666

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10839367

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

Not Available

Showing metabocard for Piceid 4'-sulfate (HMDB0240554)

MOL for HMDB0240554 (Piceid 4'-sulfate)

3D MOL for HMDB0240554 (Piceid 4'-sulfate)

3D SDF for HMDB0240554 (Piceid 4'-sulfate)

3D-SDF for HMDB0240554 (Piceid 4'-sulfate)

PDB for HMDB0240554 (Piceid 4'-sulfate)

3D PDB for HMDB0240554 (Piceid 4'-sulfate)

SMILES for HMDB0240554 (Piceid 4'-sulfate)

INCHI for HMDB0240554 (Piceid 4'-sulfate)

Structure for HMDB0240554 (Piceid 4'-sulfate)

3D Structure for HMDB0240554 (Piceid 4'-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra